Online Demo Results
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Value | 1051.68 |
|---|---|
| Raw Value | 1051.68 |
| Specifier | M |
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Value | 577.82 |
|---|---|
| Raw Value | 577.82 |
| Specifier | M |
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Value | 469.67 |
|---|---|
| Raw Value | 469.67 |
| Specifier | M |
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Value | 935.5 |
|---|---|
| Raw Value | 935.50 |
| Specifier | M |
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Value | 656.28 |
|---|---|
| Raw Value | 656.28 |
| Specifier | M |
| Specifier | Space group |
|---|---|
| Extraction Method | AutoTableParser |
| Specifier Updated | False |
| Value | 619.44 |
|---|---|
| Raw Value | 619.44 |
| Specifier | M |
Table-standardization powered by TableDataExtractor, view originals here
Table 1 Crystallographic data for Sc complexes
| Data | Row Categories | Column Categories |
|---|---|---|
| C14H26Cl13N2O5Sb2Sc | Formula | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| C12H24Cl6FeO6Sc | Formula | [ScCl2(18-crown-6)][FeCl4] |
| C12H30Cl3O9Sc | Formula | [ScCl3(H2O)3]·18-crown-6 |
| C16H48N5NaO32Sc2 | Formula | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| C8H30N4O24Sc2 | Formula | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| C16H36N3O19Sc | Formula | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 1051.68 | M | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 577.82 | M | [ScCl2(18-crown-6)][FeCl4] |
| 469.67 | M | [ScCl3(H2O)3]·18-crown-6 |
| 935.50 | M | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 656.28 | M | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 619.44 | M | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| Orthorhombic | Crystal system | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| Orthorhombic | Crystal system | [ScCl2(18-crown-6)][FeCl4] |
| Orthorhombic | Crystal system | [ScCl3(H2O)3]·18-crown-6 |
| Triclinic | Crystal system | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| Triclinic | Crystal system | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| Orthorhombic | Crystal system | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| Pbca (no. 61) | Space group | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| Pna21 (no. 33) | Space group | [ScCl2(18-crown-6)][FeCl4] |
| Pbcn (no. 60) | Space group | [ScCl3(H2O)3]·18-crown-6 |
| P1̄ (no. 2) | Space group | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| P1̄ (no. 2) | Space group | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| P21212 (no. 18) | Space group | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 21.209(2) | a/Å | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 19.2026(15) | a/Å | [ScCl2(18-crown-6)][FeCl4] |
| 10.7210(10) | a/Å | [ScCl3(H2O)3]·18-crown-6 |
| 8.7342(10) | a/Å | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 7.5712(15) | a/Å | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 11.6362(15) | a/Å | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 13.4224(10) | b/Å | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 11.2156(10) | b/Å | [ScCl2(18-crown-6)][FeCl4] |
| 14.8569(15) | b/Å | [ScCl3(H2O)3]·18-crown-6 |
| 13.4735(15) | b/Å | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 9.2350(15) | b/Å | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 13.432(3) | b/Å | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 24.800(2) | c/Å | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 21.0990(15) | c/Å | [ScCl2(18-crown-6)][FeCl4] |
| 13.2776(15) | c/Å | [ScCl3(H2O)3]·18-crown-6 |
| 16.842(3) | c/Å | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 9.862(3) | c/Å | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 8.7311(10) | c/Å | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 90.0 | α/° | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 90.0 | α/° | [ScCl2(18-crown-6)][FeCl4] |
| 90.0 | α/° | [ScCl3(H2O)3]·18-crown-6 |
| 100.341(4) | α/° | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 85.497(7) | α/° | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 90.0 | α/° | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 90.0 | β/° | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 90.0 | β/° | [ScCl2(18-crown-6)][FeCl4] |
| 90.0 | β/° | [ScCl3(H2O)3]·18-crown-6 |
| 98.989(4) | β/° | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 84.869(8) | β/° | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 90.0 | β/° | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 90.0 | γ/° | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 90.0 | γ/° | [ScCl2(18-crown-6)][FeCl4] |
| 90.0 | γ/° | [ScCl3(H2O)3]·18-crown-6 |
| 93.665(7) | γ/° | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 69.545(15) | γ/° | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 90.0 | γ/° | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 7060.0(10) | U/Å3 | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 4544.1(6) | U/Å3 | [ScCl2(18-crown-6)][FeCl4] |
| 2114.9(4) | U/Å3 | [ScCl3(H2O)3]·18-crown-6 |
| 1917.2(4) | U/Å3 | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 642.7(2) | U/Å3 | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 1364.7(3) | U/Å3 | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 1.979 | Dcalc/g cm−3 | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 1.689 | Dcalc/g cm−3 | [ScCl2(18-crown-6)][FeCl4] |
| 1.475 | Dcalc/g cm−3 | [ScCl3(H2O)3]·18-crown-6 |
| 1.621 | Dcalc/g cm−3 | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 1.696 | Dcalc/g cm−3 | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 1.507 | Dcalc/g cm−3 | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 8 | Z | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 8 | Z | [ScCl2(18-crown-6)][FeCl4] |
| 4 | Z | [ScCl3(H2O)3]·18-crown-6 |
| 2 | Z | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 1 | Z | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 2 | Z | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 4064 | F(000) | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 2344 | F(000) | [ScCl2(18-crown-6)][FeCl4] |
| 984 | F(000) | [ScCl3(H2O)3]·18-crown-6 |
| 976 | F(000) | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 340 | F(000) | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 652 | F(000) | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 0.36 × 0.24 × 0.16 | Crystal size/mm | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 0.26 × 0.26 × 0.20 | Crystal size/mm | [ScCl2(18-crown-6)][FeCl4] |
| 0.30 × 0.26 × 0.20 | Crystal size/mm | [ScCl3(H2O)3]·18-crown-6 |
| 0.32 × 0.30 × 0.26 | Crystal size/mm | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 0.26 × 0.20 × 0.10 | Crystal size/mm | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 0.28 × 0.20 × 0.18 | Crystal size/mm | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 38521 | No. reflections measured | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 33479 | No. reflections measured | [ScCl2(18-crown-6)][FeCl4] |
| 17374 | No. reflections measured | [ScCl3(H2O)3]·18-crown-6 |
| 26054 | No. reflections measured | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 8198 | No. reflections measured | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 9719 | No. reflections measured | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 8017 (0.107) | No. unique reflns (Rint) | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 10116 (0.060) | No. unique reflns (Rint) | [ScCl2(18-crown-6)][FeCl4] |
| 2415(0.073) | No. unique reflns (Rint) | [ScCl3(H2O)3]·18-crown-6 |
| 6636 (0.058) | No. unique reflns (Rint) | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 2801 (0.085) | No. unique reflns (Rint) | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 3109 (0.050) | No. unique reflns (Rint) | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 55.0 | 2θ(max)/° | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 55.0 | 2θ(max)/° | [ScCl2(18-crown-6)][FeCl4] |
| 54.9 | 2θ(max)/° | [ScCl3(H2O)3]·18-crown-6 |
| 50.0 | 2θ(max)/° | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 54.9 | 2θ(max)/° | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 54.9 | 2θ(max)/° | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 0.8822, 0.7992 | Max., min. transmission | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 0.8875, 0.8157 | Max., min. transmission | [ScCl2(18-crown-6)][FeCl4] |
| 0.9492, 0.7854 | Max., min. transmission | [ScCl3(H2O)3]·18-crown-6 |
| 0.8954, 0.8798 | Max., min. transmission | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 0.9230, 0.8746 | Max., min. transmission | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 0.8857, 0.8521 | Max., min. transmission | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 8017 | No. of data in refinement | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 10116 | No. of data in refinement | [ScCl2(18-crown-6)][FeCl4] |
| 2415 | No. of data in refinement | [ScCl3(H2O)3]·18-crown-6 |
| 6636 | No. of data in refinement | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 2801 | No. of data in refinement | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 3109 | No. of data in refinement | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 335/0 | No. params/restraints | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 470/1 | No. params/restraints | [ScCl2(18-crown-6)][FeCl4] |
| 125/3 | No. params/restraints | [ScCl3(H2O)3]·18-crown-6 |
| 493/3 | No. params/restraints | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 191/6 | No. params/restraints | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 185/2 | No. params/restraints | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| n.a. | Flack parameter | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 0.09(1) | Flack parameter | [ScCl2(18-crown-6)][FeCl4] |
| n.a. | Flack parameter | [ScCl3(H2O)3]·18-crown-6 |
| n.a. | Flack parameter | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| n.a. | Flack parameter | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 0.00(3) | Flack parameter | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 27.19 | μ/cm−1 | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 16.67 | μ/cm−1 | [ScCl2(18-crown-6)][FeCl4] |
| 7.65 | μ/cm−1 | [ScCl3(H2O)3]·18-crown-6 |
| 4.79 | μ/cm−1 | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 6.36 | μ/cm−1 | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 3.58 | μ/cm−1 | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 0.952 | S | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 0.992 | S | [ScCl2(18-crown-6)][FeCl4] |
| 1.036 | S | [ScCl3(H2O)3]·18-crown-6 |
| 1.019 | S | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 1.027 | S | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 1.015 | S | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 0.003 | Max. shift/e.s.d. | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 0.001 | Max. shift/e.s.d. | [ScCl2(18-crown-6)][FeCl4] |
| 0.001 | Max. shift/e.s.d. | [ScCl3(H2O)3]·18-crown-6 |
| 0.001 | Max. shift/e.s.d. | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 0.000 | Max. shift/e.s.d. | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 0.000 | Max. shift/e.s.d. | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| −0.97 to +0.94 | Residual e-density/e Å−3 | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| −0.56 to +0.44 | Residual e-density/e Å−3 | [ScCl2(18-crown-6)][FeCl4] |
| –0.39 to +0.37 | Residual e-density/e Å−3 | [ScCl3(H2O)3]·18-crown-6 |
| −0.56 to +1.01 | Residual e-density/e Å−3 | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| −0.47 to +0.34 | Residual e-density/e Å−3 | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| −0.37 to +0.22 | Residual e-density/e Å−3 | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 0.042 ( 4920 refs) | R (I > 2σ(I)) | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 0.039 (7859 refs) | R (I > 2σ(I)) | [ScCl2(18-crown-6)][FeCl4] |
| 0.038 (1767 refs) | R (I > 2σ(I)) | [ScCl3(H2O)3]·18-crown-6 |
| 0.050 (4294 refs) | R (I > 2σ(I)) | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 0.041 (2053 refs) | R (I > 2σ(I)) | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 0.041 (2506 refs) | R (I > 2σ(I)) | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 0.098 | R (all data) | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 0.065 | R (all data) | [ScCl2(18-crown-6)][FeCl4] |
| 0.062 | R (all data) | [ScCl3(H2O)3]·18-crown-6 |
| 0.090 | R (all data) | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 0.069 | R (all data) | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 0.060 | R (all data) | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| 0.086 | wR2 (all data) | [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| 0.080 | wR2 (all data) | [ScCl2(18-crown-6)][FeCl4] |
| 0.092 | wR2 (all data) | [ScCl3(H2O)3]·18-crown-6 |
| 0.145 | wR2 (all data) | [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| 0.098 | wR2 (all data) | [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| 0.088 | wR2 (all data) | [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
Table 2 Selected bond lengths (Å) and angles (°) for [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN
| Data | Row Categories | Column Categories |
|---|---|---|
| 2.135(3) | Sc(1)–O(1) | 2.361(2) |
| Sc(1)–O(4) | Sc(1)–O(1) | Sc(1)–N(1) |
| 2.154(3) | Sc(1)–O(1) | 2.272(4) |
| 2.155(3) | Sc(1)–O(2) | 2.361(2) |
| Sc(1)–O(5) | Sc(1)–O(2) | Sc(1)–N(1) |
| 2.176(3) | Sc(1)–O(2) | 2.272(4) |
| 2.164(3) | Sc(1)–O(3) | 2.361(2) |
| NoValue | Sc(1)–O(3) | Sc(1)–N(1) |
| NoValue | Sc(1)–O(3) | 2.272(4) |
| 1.444(6)–1.469(6) | C–O | 2.361(2) |
| C–C (ring) | C–O | Sc(1)–N(1) |
| 1.477(7)–1.501(7) | C–O | 2.272(4) |
| 2.356(1)–2.382(1) | Sb(1)–Cl | 2.361(2) |
| NoValue | Sb(1)–Cl | Sc(1)–N(1) |
| NoValue | Sb(1)–Cl | 2.272(4) |
| 2.356(1)–2.372(1) | Sb(2)–Cl | 2.361(2) |
| NoValue | Sb(2)–Cl | Sc(1)–N(1) |
| NoValue | Sb(2)–Cl | 2.272(4) |
| 71.2(1) | O(1)–Sc(1)–O(2) | 2.361(2) |
| O(5)–Sc(1)–O(1) | O(1)–Sc(1)–O(2) | Sc(1)–N(1) |
| 71.7(1) | O(1)–Sc(1)–O(2) | 2.272(4) |
| 72.1(1) | O(2)–Sc(1)–O(3) | 2.361(2) |
| N(1)–Sc(1)–Cl(1) | O(2)–Sc(1)–O(3) | Sc(1)–N(1) |
| 178.2(1) | O(2)–Sc(1)–O(3) | 2.272(4) |
| 71.5(1) | O(3)–Sc(1)–O(4) | 2.361(2) |
| O(5)–Sc(1)–Cl(1) | O(3)–Sc(1)–O(4) | Sc(1)–N(1) |
| 92.14(9) | O(3)–Sc(1)–O(4) | 2.272(4) |
| 72.5(1) | O(4)–Sc(1)–O(5) | 2.361(2) |
| O(4)–Sc(1)–Cl(1) | O(4)–Sc(1)–O(5) | Sc(1)–N(1) |
| 95.7(1) | O(4)–Sc(1)–O(5) | 2.272(4) |
Table 3 Selected bond lengths (Å) and angles (°) for [ScCl2(18-crown-6)][FeCl4]
| Data | Row Categories | Column Categories |
|---|---|---|
| 2.195(2) | Sc(1)–O(1) | 2.435(1) |
| Sc(1)–O(5) | Sc(1)–O(1) | Sc(1)–Cl(2) |
| 2.243(2) | Sc(1)–O(1) | 2.413(1) |
| 2.192(2) | Sc(1)–O(2) | 2.435(1) |
| Sc(1)–O(6) | Sc(1)–O(2) | Sc(1)–Cl(2) |
| 2.210(2) | Sc(1)–O(2) | 2.413(1) |
| 2.230(2) | Sc(1)–O(3) | 2.435(1) |
| NoValue | Sc(1)–O(3) | Sc(1)–Cl(2) |
| NoValue | Sc(1)–O(3) | 2.413(1) |
| 2.425(1) | Sc(2)–Cl(3) | 2.435(1) |
| Sc(2)–Cl(4) | Sc(2)–Cl(3) | Sc(1)–Cl(2) |
| 2.402(1) | Sc(2)–Cl(3) | 2.413(1) |
| 2.264(2) | Sc(2)–O(7) | 2.435(1) |
| Sc(2)–O(11) | Sc(2)–O(7) | Sc(1)–Cl(2) |
| 2.213(2) | Sc(2)–O(7) | 2.413(1) |
| 2.216(2) | Sc(2)–O(9) | 2.435(1) |
| Sc(2)–O(12) | Sc(2)–O(9) | Sc(1)–Cl(2) |
| 2.202(2) | Sc(2)–O(9) | 2.413(1) |
| 2.200(2) | Sc(2)–O(10) | 2.435(1) |
| NoValue | Sc(2)–O(10) | Sc(1)–Cl(2) |
| NoValue | Sc(2)–O(10) | 2.413(1) |
| 1.417(4)–1.473(4) | C–O | 2.435(1) |
| C–C | C–O | Sc(1)–Cl(2) |
| 1.483(5)–1.503(5) | C–O | 2.413(1) |
| 2.179(1)–2.202(1) | Fe(1)–Cl | 2.435(1) |
| NoValue | Fe(1)–Cl | Sc(1)–Cl(2) |
| NoValue | Fe(1)–Cl | 2.413(1) |
| 2.184(1)–2.202(1) | Fe(2)–Cl | 2.435(1) |
| NoValue | Fe(2)–Cl | Sc(1)–Cl(2) |
| NoValue | Fe(2)–Cl | 2.413(1) |
| 70.76(9) | O(1)–Sc(1)–O(2) | 2.435(1) |
| O(6)–Sc(1)–O(1) | O(1)–Sc(1)–O(2) | Sc(1)–Cl(2) |
| 69.60(9) | O(1)–Sc(1)–O(2) | 2.413(1) |
| 71.68(8) | O(2)–Sc(1)–O(3) | 2.435(1) |
| Cl(1)–Sc(1)–Cl(2) | O(2)–Sc(1)–O(3) | Sc(1)–Cl(2) |
| 177.96(5) | O(2)–Sc(1)–O(3) | 2.413(1) |
| 77.50(9) | O(3)–Sc(1)–O(5) | 2.435(1) |
| O(1)–Sc(1)–Cl(1) | O(3)–Sc(1)–O(5) | Sc(1)–Cl(2) |
| 85.58(7) | O(3)–Sc(1)–O(5) | 2.413(1) |
| 71.72(8) | O(5)–Sc(1)–O(6) | 2.435(1) |
| O(3)–Sc(1)–Cl(1) | O(5)–Sc(1)–O(6) | Sc(1)–Cl(2) |
| 95.50(7) | O(5)–Sc(1)–O(6) | 2.413(1) |
| 77.85(9) | O(7)–Sc(2)–O(9) | 2.435(1) |
| O(12)–Sc(2)-O(7) | O(7)–Sc(2)–O(9) | Sc(1)–Cl(2) |
| 72.28(9) | O(7)–Sc(2)–O(9) | 2.413(1) |
| 70.66(8) | O(9)–Sc(2)–O(10) | 2.435(1) |
| Cl(3)–Sc(2)–Cl(4) | O(9)–Sc(2)–O(10) | Sc(1)–Cl(2) |
| 176.35(4) | O(9)–Sc(2)–O(10) | 2.413(1) |
| 71.11(9) | O(10)–Sc(2)–O(11) | 2.435(1) |
| O(11)–Sc(2)–Cl(3) | O(10)–Sc(2)–O(11) | Sc(1)–Cl(2) |
| 86.47(7) | O(10)–Sc(2)–O(11) | 2.413(1) |
| 68.96(9) | O(11)–Sc(2)–O(12) | 2.435(1) |
| O(9)–Sc(2)–Cl(3) | O(11)–Sc(2)–O(12) | Sc(1)–Cl(2) |
| 95.12(7) | O(11)–Sc(2)–O(12) | 2.413(1) |
Table 4 Selected bond lengths (Å) and angles (°) for [ScCl3(H2O)3]·18-crown-6
| Data | Row Categories | Column Categories |
|---|---|---|
| 2.142(1) | Sc(1)–O(5) | 2.177(2) |
| Sc(1)–Cl(2) | Sc(1)–O(5) | Sc(1)–Cl(1) |
| 2.4267(8) | Sc(1)–O(5) | 2.4403(6) |
| 1.419(3)–1.446(3) | C–O | 2.177(2) |
| C–C | C–O | Sc(1)–Cl(1) |
| 1.441(3)–1.484(4) | C–O | 2.4403(6) |
| 81.89(4) | O(4)–Sc(1)–O(5) | 2.177(2) |
| O(4)–Sc(1)–Cl(1) | O(4)–Sc(1)–O(5) | Sc(1)–Cl(1) |
| 88.14(2) | O(4)–Sc(1)–O(5) | 2.4403(6) |
| 163.78(8) | O(5)–Sc(1)–O(5i) | 2.177(2) |
| O(4)–Sc(1)–Cl(2) | O(5)–Sc(1)–O(5i) | Sc(1)–Cl(1) |
| 180.00 | O(5)–Sc(1)–O(5i) | 2.4403(6) |
| 91.86(2) | Cl(1)–Sc(1)–Cl(2) | 2.177(2) |
| O(5)–Sc(1)–Cl(1) | Cl(1)–Sc(1)–Cl(2) | Sc(1)–Cl(1) |
| 89.79(5) | Cl(1)–Sc(1)–Cl(2) | 2.4403(6) |
| 176.27(3) | Cl(1)–Sc(1)–Cl(1i) | 2.177(2) |
| O(5)–Sc(1)–Cl(2) | Cl(1)–Sc(1)–Cl(1i) | Sc(1)–Cl(1) |
| 98.11(4) | Cl(1)–Sc(1)–Cl(1i) | 2.4403(6) |
Table 5 Selected bond lengths (Å) and angles (°) for [Sc(NO3)3(H2O)2]·(12-crown-4)2
| Data | Row Categories | Column Categories |
|---|---|---|
| 2.268(1) | Sc(1)–O(3) | 2.252(2) |
| Sc(1)–O(6) | Sc(1)–O(3) | Sc(1)–O(4) |
| 2.105(2) | Sc(1)–O(3) | 2.201(2) |
| 1.417(3)–1.444(3) | C–O | 2.252(2) |
| C–C | C–O | Sc(1)–O(4) |
| 1.492(3)–1.505(4) | C–O | 2.201(2) |
| 56.98(7) | O(1)–Sc(1)–O(1i) | 2.252(2) |
| O(3)–Sc(1)–O(4) | O(1)–Sc(1)–O(1i) | Sc(1)–O(4) |
| 57.58(5) | O(1)–Sc(1)–O(1i) | 2.201(2) |
Table 6 Selected bond lengths (Å) and angles (°) for [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4
| Data | Row Categories | Column Categories |
|---|---|---|
| 2.366(2) | Sc(1)–O(2) | 2.261(2) |
| Sc(1)–O(7) | Sc(1)–O(2) | Sc(1)–O(6) |
| 2.050(2) | Sc(1)–O(2) | 2.101(2) |
| 2.128(2) | Sc(1)–O(4) | 2.261(2) |
| Sc(1)–O(7i) | Sc(1)–O(4) | Sc(1)–O(6) |
| 2.064(2) | Sc(1)–O(4) | 2.101(2) |
| 2.186(2) | Sc(1)–O(5) | 2.261(2) |
| Sc(1)⋯Sc(1i) | Sc(1)–O(5) | Sc(1)–O(6) |
| 3.296(1) | Sc(1)–O(5) | 2.101(2) |
| 1.511(4) | C(1)–C(2) | 2.261(2) |
| C(3)–C(4) | C(1)–C(2) | Sc(1)–O(6) |
| 1.488(4) | C(1)–C(2) | 2.101(2) |
| 1.431(3)–1.435(3) | C–O | 2.261(2) |
| NoValue | C–O | Sc(1)–O(6) |
| NoValue | C–O | 2.101(2) |
| 55.23(6) | O(1)–Sc(1)–O(2) | 2.261(2) |
| O(7)–Sc(1)–O(7i) | O(1)–Sc(1)–O(2) | Sc(1)–O(6) |
| 73.54(7) | O(1)–Sc(1)–O(2) | 2.101(2) |
Table 7 Selected bond lengths (Å) and angles (°) for [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3
| Data | Row Categories | Column Categories |
|---|---|---|
| 2.345(2) | Sc(1)–O(2) | 2.346(2) |
| Sc(2)–O(10) | Sc(1)–O(2) | Sc(2)–O(9) |
| 2.033(2) | Sc(1)–O(2) | 2.089(2) |
| 2.298(3) | Sc(1)–O(4) | 2.346(2) |
| Sc(2)–O(11) | Sc(1)–O(4) | Sc(2)–O(9) |
| 2.155(3) | Sc(1)–O(4) | 2.089(2) |
| 2.337(2) | Sc(1)–O(5) | 2.346(2) |
| Sc(2)–O(12) | Sc(1)–O(5) | Sc(2)–O(9) |
| 2.174(2) | Sc(1)–O(5) | 2.089(2) |
| 2.170(2) | Sc(1)–O(7) | 2.346(2) |
| Sc(2)–O(13) | Sc(1)–O(7) | Sc(2)–O(9) |
| 2.352(2) | Sc(1)–O(7) | 2.089(2) |
| 2.153(3) | Sc(1)–O(8) | 2.346(2) |
| Sc(2)–O(14) | Sc(1)–O(8) | Sc(2)–O(9) |
| 2.291(2) | Sc(1)–O(8) | 2.089(2) |
| 2.039(2) | Sc(1)–O(9) | 2.346(2) |
| Sc(2)–O(16) | Sc(1)–O(9) | Sc(2)–O(9) |
| 2.341(2) | Sc(1)–O(9) | 2.089(2) |
| 2.087(2) | Sc(1)–O(10) | 2.346(2) |
| Sc(2)–O(17) | Sc(1)–O(10) | Sc(2)–O(9) |
| 2.355(2) | Sc(1)–O(10) | 2.089(2) |
| 3.324(1) | Sc(1)⋯Sc(2) | 2.346(2) |
| NoValue | Sc(1)⋯Sc(2) | Sc(2)–O(9) |
| NoValue | Sc(1)⋯Sc(2) | 2.089(2) |
| 2.465(3) | Na(1)–O(19) | 2.346(2) |
| Na(1)–O(23) | Na(1)–O(19) | Sc(2)–O(9) |
| 2.499(3) | Na(1)–O(19) | 2.089(2) |
| 2.490(3) | Na(1)–O(20) | 2.346(2) |
| Na(1)–O(24) | Na(1)–O(20) | Sc(2)–O(9) |
| 2.449(3) | Na(1)–O(20) | 2.089(2) |
| 2.503(3) | Na(1)–O(21) | 2.346(2) |
| Na(1)–O(25) | Na(1)–O(21) | Sc(2)–O(9) |
| 2.449(3) | Na(1)–O(21) | 2.089(2) |
| 2.431(3) | Na(1)–O(22) | 2.346(2) |
| Na(1)–O(26) | Na(1)–O(22) | Sc(2)–O(9) |
| 2.475(3) | Na(1)–O(22) | 2.089(2) |
| 1.416(4)–1.436(4) | C–O | 2.346(2) |
| C–C | C–O | Sc(2)–O(9) |
| 1.502(5)–1.518(5) | C–O | 2.089(2) |
| 54.38(9) | O(1)–Sc(1)–O(2) | 2.346(2) |
| O(13)–Sc(2)–O(14) | O(1)–Sc(1)–O(2) | Sc(2)–O(9) |
| 54.89(9) | O(1)–Sc(1)–O(2) | 2.089(2) |
| 55.02(9) | O(4)–Sc(1)–O(5) | 2.346(2) |
| O(16)–Sc(2)–O(17) | O(4)–Sc(1)–O(5) | Sc(2)–O(9) |
| 54.28(9) | O(4)–Sc(1)–O(5) | 2.089(2) |
| 72.52(9) | O(9)–Sc(1)–O(10) | 2.346(2) |
| O(9)–Sc(2)–O(10) | O(9)–Sc(1)–O(10) | Sc(2)–O(9) |
| 72.61(9) | O(9)–Sc(1)–O(10) | 2.089(2) |
| 107.3(1) | Sc(1)–O(9)–Sc(2) | 2.346(2) |
| Sc(1)–O(10)–Sc(2) | Sc(1)–O(9)–Sc(2) | Sc(2)–O(9) |
| 107.6(1) | Sc(1)–O(9)–Sc(2) | 2.089(2) |
Check out ImageDataExtractor to extract data from images.
Figure 1: The structure of the cation in [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN showing the atom labelling scheme. Displacement ellipsoids are drawn at the 40% probability level and the H atoms are omitted for clarity.
Copyright by Royal Society of Chemistry
Figure 2: The structure of the cation involving Sc(1) in [ScCl2(18-crown-6][FeCl4] showing the atom labelling scheme. The Sc(2) species is similar, differing in the conformation at C(7) and O(4). Displacement ellipsoids are drawn at the 50% probability level and the H atoms are omitted for clarity.
Copyright by Royal Society of Chemistry
Figure 3: The structure of [ScCl3(H2O)3]·18-crown-6 (a) shows the Sc(1) group with the atom labelling scheme and the 2-fold symmetry lying along O(4), Sc(1) and Cl(2). Displacement ellipsoids are drawn at the 50% probability level; (b) view down the a direction showing the chain of O–H⋯O bonds between the Sc groups and the crown parallel to the c direction. The H-bonding is indicated by single lines and the H atoms are omitted for clarity.
Copyright by Royal Society of Chemistry
Figure 4: The structure of [Sc(NO3)2(H2O)4](NO3)·15-crown-5 showing the O–H⋯O H-bonded chain between the Sc cation and the crown (H-bonds as dotted lines) lying parallel to the b direction. A partial atom labelling scheme is shown with O(10)–O(13) being coordinated water molecules. O(17A) (not labelled) is in a disordered part of the crown and is not involved in H-bonding. H atoms are omitted for clarity.
Copyright by Royal Society of Chemistry
Figure 5: The structure of [Sc(NO3)3(H2O)2]·(12-crown-4)2 (a) shows the Sc(1) group with the atom labelling scheme and the 2-fold symmetry in the c direction passing through Sc(1), N(1) and O(2). Displacement ellipsoids are drawn at the 50% probability level; (b) view down the c direction showing the O–H⋯O bonds (thin lines) between O(6i) of the Sc group and the crown. (Symmetry operation: i = 1/2+x, 1/2−y, −z).
Copyright by Royal Society of Chemistry
Figure 6: The structure of [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 (a) shows the centrosymmetric cation with the atom labelling scheme. Displacement ellipsoids are drawn at the 50% probability level; (b) shows part of the 2-dimensional sheet formed by the O–H⋯O H-bonding (indicated by dotted lines).
Copyright by Royal Society of Chemistry
Figure 7: The structure of [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 showing the scandium dimer with the atom labelling scheme. Displacement ellipsoids are drawn at the 50% probability level and the H atoms are omitted for clarity.
Copyright by Royal Society of Chemistry
| DOI | 10.1039/b210458j |
|---|---|
| Journal | Dalton Transactions |
| Volume | 0 |
| Issue | 5 |
| First Page | 857 |
| Last Page | 865 |
| Publisher | Royal Society of Chemistry |
| Published Date | 2003-02-24 |
| Authors | Michael D. Brown; William Levason; David C. Murray; Michael C. Popham; Gillian Reid; Michael Webster; Michael D. Brown; William Levason; David C. Murray; Michael C. Popham; Gillian Reid; Michael Webster |
| Title | Primary and secondary coordination of crown ethers to scandium(III). Synthesis, properties and structures of the reaction products of ScCl3(thf)3, ScCl3·6H2O and Sc(NO3)3·5H2O with crown ethers |
| URL HTML | http://pubs.rsc.org/en/Content/ArticleLanding/2003/DT/B210458J |
| URL PDF | http://pubs.rsc.org/en/Content/ArticlePDF/2003/DT/B210458J |
Abbreviations
| crown | 18-crown-6 |
|---|---|
| crown | 15-crown-5 |
| Rint | 0.11 ) 2868 unique reflections ( 1726 with |
Quantity Definitions
| Table | monochromator |
|---|---|
| δ | NMR resonance |
| δ | [Sc(NO3)3(OPPh3)2] |
| Table | ° |
| Table | - coordinate |
Chemical Entity Mentions
| 12-crown-4 |
| ScCl2(18-crown-6)][FeCl4 |
| crown ether–Ti |
| 15-crown-5 |
| [ScCl4(MeCN)2]− |
| ScCl3(H2O)3 |
| O |
| thioether-scandium(III) |
| crown ether |
| Sc(NO3)3·5H2O |
| C12H30N3O18Sc |
| 1H |
| Lewis acid |
| hydrogen |
| ethers |
| d6-acetone |
| P4O10 |
| [ScCl3(H2O)3]·18-crown-6 |
| O(4) |
| H2Oligands |
| [ScCl(15-crown-5)(MeCN)][SbCl6]2 |
| O(N) |
| FeCl3 |
| 18-crown-6 |
| lanthanide |
| scandium |
| [Sc(12-crown-4)2][SbCl6][Sb2Cl8(MeCN)2]·2MeCN |
| [Sc(H2O)2(NO3)3]·15-crown-5 |
| [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4 |
| O–H |
| crown |
| [Sc2(OH)2(H2O)6(NO3)2](NO3)2·12-crown-4 |
| H |
| H2O |
| nitrogen |
| [Sc(H2O)2(NO3)3]·(12-crown-4)2 |
| MeCN |
| chloride |
| Cl− |
| crown O |
| ScCl3·6H2O |
| ScCl3(thf)3 |
| Cl |
| [ScCl3(H2O)3]2·12-crown-4 |
| Me2CO |
| 3222br, 1631m, 1300m, 1262w, 1140m, 1101m |
| Na+ |
| NaOH |
| ν2(NO3) |
| [15]aneS2O3 |
| [ScCl2(12-crown-4)]+ |
| chlorines |
| [ScCl2(18-crown-6)]SbCl6 |
| [CuCl4]2− |
| oxygen |
| SbCl5 |
| ScCl2(18-crown-6][FeCl4 |
| C10H32Cl6O11Sc2 |
| scandium nitrate |
| ethanol |
| OH |
| ScCl3-R3PO |
| [ScCl(18-crown-6)]2+ |
| scandium chloride/crown ether |
| [ScCl(15-crown-5)(MeCN)][SbCl6]2·MeCN |
| ether oxygens |
| thia-oxa-crown 1,4-dithia-7,10,13-trioxacyclopentadecane |
| transition metals |
| scandium chloride |
| [Sc(H2O)4(NO3)2]NO3·15-crown-5 |
| [ScCl2(18-crown-6)]FeCl4 |
| nitrate |
| Sc(NO3)3(OPPh3)2 |
| [ScCl2(15-crown-5)]+ |
| 12-crown-4)·[Sc(NO3)3(H2O)2]·(12-crown-4 |
| d(Sc–O) |
| O(11) |
| d3-MeCN |
| sodium |
| C10H28N3O18Sc |
| EtOH |
| ScCl2O5’ |
| [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3 |
| [Sc(NO3)3(H2O)2]·(12-crown-4)2 |
| [ScCl3(H2O)3]2·15-crown-5 |
| scandium-aquo-hydroxo-nitrato |
| [ScCl2([15]aneS2O3)]FeCl4 |
| CH2O |
| hydroxy |
| Sc(1) |
| crown ethers |
| ScCl2([15]aneS2O3)][FeCl4 |
| NO3ligand |
| O(17A) |
| Mo |
| [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN |
| SbCl3 |
| bidentate nitrate |
| [Sc(12-crown-4)2]3+ |
| hydrated scandium nitrate |
| 7-coordinate trans pentagonal bipyramidal scandium |
| N |
| C12H30Cl3O9Sc |
| NO3ligands |
| O(13) |
| thia-oxa-crown [15]aneS2O3 |
| N(1) |
| Sc(III) |
| CH2S |
| Sc–Cl |
| LiCl |
| [ScCl(15-crown-5)(MeCN)]2+ |
| scandium-aquo-nitrato |
| scandium chloride-crown |
| [Sc(18-crown-6)]3+ |
| ScCl4(MeCN)2 |
| O H |
| [Sc(12-crown-4)2]3+cation |
| C12H36Cl6O12Sc2 |
| TiCl4(18-crown-6) |
| Sc3+ |
| pentagonal bipyramidal |
| crown ether oxygen |
| ScCl2(15-crown-5)][SbCl6 |
| 9-coordinate lanthanide |
| Hydrogen |
| [SbCl6]− |
| CD2Cl2 |
| mer-[ScCl3(H2O)3]·18-crown-6 |
| DPX400 |
| routine.Methylene hydrogen |
| hydrate |
| [ScCl3(H2O)3]2·18-crown-6 |
| Sc(NO3)3(H2O)2 |
| C12H24Cl6FeO6Sc |
| [Sc(NO3)2(H2O)4](NO3)·15-crown-5 |
| [Sc(NO)3(H2O)2]·(12-crown-4)2 |
| [Sc(H2O)3(NO3)3]·18-crown-6 |
| Sc2(NO3)4(H2O)4(OH)2 |
| [Sb(18-crown-6·SbCl5)(MeCN)x]3+ |
| Na/benzophenone |
| [ScCl3(thf)3]/18-crown-6/SbCl5/MeCN |
| Scandium(III) |
| [Sc2(H2O)6(OH)2(NO3)2](NO3)2·12-crown-4 |
| ScCl3(MeCN)3 |
| ScCl3/18-crown-6 |
| [Sc(H2O)6]3+ |
| O⋯O |
| [Sc(12-crown-4)2][SbCl6]2 |
| d(O⋯O) |
| dichloro |
| scandium(III) |
| dihydroxy-bridged Sc dimer |
| O(2) |
| [ScCl2(12-crown-4)(MeCN)]SbCl6 |
| thioether |
| Cl(2) |
| graphite |
| H(O) |
| bidentate NO3 |
| [ScCl3(H2O)3]n·(crown) |
| μ-O |
| Sc–O |
| Na |
| oxygens |
| Lewis acids |
| C8H28Cl6O10Sc2 |
| ScCl3 |
| (18-crown-6)Cl3Ti–O–TiCl3(18-crown-6) |
| [Sc2(NO3)4(H2O)4(OH)2]·[Na(12-crown-4)2]NO3·(H2O)3 |
| [Sc(NO3)3(H2O)3]·18-crown-6 |
| [Sc(NO3)2(H2O)4](NO3)·(C10H20O5) |
| O–Sc–O |
CDE v2 Output
[
{
"Document": {
"abbreviation_definitions": [
{
"abbreviation": "crown",
"long_form": "18-crown-6"
},
{
"abbreviation": "crown",
"long_form": "15-crown-5"
},
{
"abbreviation": "Rint",
"long_form": "0.11 ) 2868 unique reflections ( 1726 with"
}
],
"authors": [
"Michael D. Brown",
"William Levason",
"David C. Murray",
"Michael C. Popham",
"Gillian Reid",
"Michael Webster",
"Michael D. Brown",
"William Levason",
"David C. Murray",
"Michael C. Popham",
"Gillian Reid",
"Michael Webster"
],
"cems": [
"12-crown-4",
"12-crown-4",
"ScCl2(18-crown-6)][FeCl4",
"crown ether–Ti",
"15-crown-5",
"[ScCl4(MeCN)2]−",
"ScCl3(H2O)3",
"O",
"thioether-scandium(III)",
"crown ether",
"Sc(NO3)3·5H2O",
"C12H30N3O18Sc",
"1H",
"Lewis acid",
"hydrogen",
"ethers",
"d6-acetone",
"P4O10",
"[ScCl3(H2O)3]·18-crown-6",
"O(4)",
"H2Oligands",
"[ScCl(15-crown-5)(MeCN)][SbCl6]2",
"O(N)",
"FeCl3",
"18-crown-6",
"1H",
"hydrogen",
"lanthanide",
"scandium",
"[Sc(12-crown-4)2][SbCl6][Sb2Cl8(MeCN)2]·2MeCN",
"O",
"[Sc(H2O)2(NO3)3]·15-crown-5",
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4",
"12-crown-4",
"O–H",
"crown",
"[Sc2(OH)2(H2O)6(NO3)2](NO3)2·12-crown-4",
"H",
"H",
"H2O",
"nitrogen",
"scandium",
"[Sc(H2O)2(NO3)3]·(12-crown-4)2",
"MeCN",
"chloride",
"O",
"Cl−",
"crown O",
"MeCN",
"O(4)",
"MeCN",
"ScCl3·6H2O",
"ScCl3(thf)3",
"Cl",
"crown",
"ScCl3(H2O)3",
"MeCN",
"[ScCl3(H2O)3]2·12-crown-4",
"ScCl3·6H2O",
"Me2CO",
"3222br, 1631m, 1300m, 1262w, 1140m, 1101m",
"chloride",
"Na+",
"NaOH",
"crown",
"crown",
"15-crown-5",
"H",
"ScCl3·6H2O",
"scandium",
"ν2(NO3)",
"[15]aneS2O3",
"crown ether",
"scandium",
"[ScCl2(12-crown-4)]+",
"chlorines",
"[ScCl2(18-crown-6)]SbCl6",
"O–H",
"crown",
"1H",
"[CuCl4]2−",
"oxygen",
"crown",
"SbCl5",
"SbCl5",
"ScCl2(18-crown-6][FeCl4",
"ScCl2(18-crown-6)][FeCl4",
"C10H32Cl6O11Sc2",
"ethers",
"ethers",
"[ScCl3(H2O)3]·18-crown-6",
"scandium",
"scandium nitrate",
"ethanol",
"OH",
"ScCl3-R3PO",
"ethanol",
"d6-acetone",
"[ScCl(18-crown-6)]2+",
"1H",
"hydrogen",
"scandium chloride/crown ether",
"O",
"ethanol",
"Me2CO",
"MeCN",
"crown",
"Cl",
"H",
"MeCN",
"[ScCl(15-crown-5)(MeCN)][SbCl6]2·MeCN",
"ether oxygens",
"d6-acetone",
"12-crown-4",
"thia-oxa-crown 1,4-dithia-7,10,13-trioxacyclopentadecane",
"transition metals",
"15-crown-5",
"crown",
"H",
"SbCl5",
"Sc(NO3)3·5H2O",
"scandium chloride",
"MeCN",
"[Sc(H2O)4(NO3)2]NO3·15-crown-5",
"[ScCl2(18-crown-6)]FeCl4",
"O(N)",
"nitrate",
"scandium",
"12-crown-4",
"MeCN",
"15-crown-5",
"ethanol",
"scandium",
"Sc(NO3)3(OPPh3)2",
"d6-acetone",
"[ScCl2(15-crown-5)]+",
"nitrate",
"crown",
"oxygen",
"nitrate",
"Sc(NO3)3·5H2O",
"ScCl3(thf)3",
"Sc(NO3)3·5H2O",
"H",
"12-crown-4)·[Sc(NO3)3(H2O)2]·(12-crown-4",
"d(Sc–O)",
"MeCN",
"18-crown-6",
"O(11)",
"crown",
"H",
"d3-MeCN",
"sodium",
"H",
"C10H28N3O18Sc",
"NaOH",
"ethers",
"O",
"MeCN",
"[ScCl2(18-crown-6)]FeCl4",
"crown",
"crown",
"[ScCl2(18-crown-6)]SbCl6",
"MeCN",
"1H",
"15-crown-5",
"H",
"H",
"ethers",
"15-crown-5",
"12-crown-4",
"EtOH",
"scandium nitrate",
"ScCl2O5’",
"scandium",
"scandium",
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3",
"[ScCl4(MeCN)2]−",
"O–H",
"EtOH",
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4",
"ethanol",
"[Sc(NO3)3(H2O)2]·(12-crown-4)2",
"12-crown-4",
"Sc(NO3)3·5H2O",
"ScCl3(thf)3",
"[ScCl3(H2O)3]2·15-crown-5",
"crown",
"ScCl3(thf)3",
"scandium-aquo-hydroxo-nitrato",
"[ScCl3(H2O)3]2·15-crown-5",
"[ScCl2([15]aneS2O3)]FeCl4",
"[Sc(H2O)2(NO3)3]·(12-crown-4)2",
"scandium",
"H",
"H",
"scandium nitrate",
"18-crown-6",
"SbCl5",
"CH2O",
"hydrogen",
"hydroxy",
"[Sc(H2O)4(NO3)2]NO3·15-crown-5",
"scandium",
"18-crown-6",
"18-crown-6",
"ScCl3(thf)3",
"crown",
"H",
"18-crown-6",
"crown",
"scandium",
"Sc(1)",
"crown ethers",
"ScCl2([15]aneS2O3)][FeCl4",
"scandium",
"scandium",
"scandium",
"NO3ligand",
"O(17A)",
"ethanol",
"Mo",
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN",
"SbCl3",
"1H",
"ethanol",
"bidentate nitrate",
"1H",
"[Sc(12-crown-4)2]3+",
"ScCl2(18-crown-6)][FeCl4",
"15-crown-5",
"FeCl3",
"nitrate",
"H",
"SbCl5",
"[Sc(12-crown-4)2]3+",
"FeCl3",
"[ScCl3(H2O)3]·18-crown-6",
"hydrated scandium nitrate",
"7-coordinate trans pentagonal bipyramidal scandium",
"ScCl3·6H2O",
"O–H",
"[Sc(NO3)3(H2O)2]·(12-crown-4)2",
"H",
"H",
"N",
"C12H30Cl3O9Sc",
"O–H",
"H",
"NO3ligands",
"O(13)",
"ethers",
"O–H",
"12-crown-4",
"12-crown-4",
"12-crown-4",
"12-crown-4",
"thia-oxa-crown [15]aneS2O3",
"oxygen",
"ScCl3(thf)3",
"MeCN",
"1H",
"12-crown-4",
"ethanol",
"H",
"nitrogen",
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN",
"nitrogen",
"crown ether",
"d6-acetone",
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN",
"N(1)",
"Sc(III)",
"CH2S",
"Sc–Cl",
"ScCl3(thf)3",
"MeCN",
"LiCl",
"ScCl2(18-crown-6)][FeCl4",
"H",
"[ScCl(15-crown-5)(MeCN)]2+",
"scandium-aquo-nitrato",
"O",
"crown",
"ethanol",
"scandium chloride-crown",
"scandium",
"MeCN",
"[Sc(18-crown-6)]3+",
"EtOH",
"ScCl4(MeCN)2",
"O H",
"[Sc(12-crown-4)2]3+cation",
"C12H36Cl6O12Sc2",
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4",
"chloride",
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3",
"nitrate",
"1H",
"crown",
"MeCN",
"C10H28N3O18Sc",
"ethanol",
"TiCl4(18-crown-6)",
"O",
"crown",
"1H",
"crown",
"scandium nitrate",
"H",
"Sc(1)",
"Sc3+",
"18-crown-6",
"[ScCl2(18-crown-6)]SbCl6",
"ethers",
"O(4)",
"MeCN",
"MeCN",
"pentagonal bipyramidal",
"crown",
"NO3ligands",
"O(N)",
"ScCl3(thf)3",
"nitrate",
"H",
"[ScCl2(15-crown-5)]+",
"SbCl5",
"18-crown-6",
"chloride",
"O",
"O",
"ethanol",
"Lewis acid",
"MeCN",
"SbCl5",
"crown ether oxygen",
"18-crown-6",
"hydrogen",
"FeCl3",
"H",
"ScCl2(15-crown-5)][SbCl6",
"crown ether",
"H",
"crown ether",
"9-coordinate lanthanide",
"Hydrogen",
"d3-MeCN",
"crown ether",
"H",
"[SbCl6]−",
"H",
"H",
"nitrogen",
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4",
"H2O",
"CD2Cl2",
"hydrogen",
"[15]aneS2O3",
"mer-[ScCl3(H2O)3]·18-crown-6",
"DPX400",
"MeCN",
"[ScCl3(H2O)3]·18-crown-6",
"nitrogen",
"O",
"routine.Methylene hydrogen",
"ScCl3(thf)3",
"Sc(1)",
"ethers",
"ScCl3·6H2O",
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3",
"nitrate",
"crown ethers",
"crown",
"FeCl3",
"scandium nitrate",
"ethanol",
"ScCl2(18-crown-6)][FeCl4",
"crown",
"H",
"hydrate",
"[ScCl3(H2O)3]2·18-crown-6",
"Sc3+",
"[Sc(H2O)2(NO3)3]·(12-crown-4)2",
"crown O",
"O",
"MeCN",
"Sc(NO3)3(H2O)2",
"ScCl3(thf)3",
"1H",
"scandium",
"H",
"1H",
"Sc(1)",
"scandium chloride",
"crown",
"bidentate nitrate",
"O H",
"ethanol",
"Sc(NO3)3·5H2O",
"ethanol",
"C12H24Cl6FeO6Sc",
"MeCN",
"Me2CO",
"MeCN",
"hydrogen",
"[Sc(NO3)2(H2O)4](NO3)·15-crown-5",
"[Sc(NO3)2(H2O)4](NO3)·15-crown-5",
"[Sc(NO)3(H2O)2]·(12-crown-4)2",
"[Sc(H2O)3(NO3)3]·18-crown-6",
"scandium",
"[ScCl(15-crown-5)(MeCN)][SbCl6]2·MeCN",
"H",
"ethanol",
"SbCl5",
"OH",
"Sc2(NO3)4(H2O)4(OH)2",
"FeCl3",
"ScCl3(thf)3",
"H",
"[Sb(18-crown-6·SbCl5)(MeCN)x]3+",
"Na/benzophenone",
"FeCl3",
"crown ether",
"[ScCl3(H2O)3]2·18-crown-6",
"H",
"[ScCl3(thf)3]/18-crown-6/SbCl5/MeCN",
"Scandium(III)",
"[Sc2(H2O)6(OH)2(NO3)2](NO3)2·12-crown-4",
"ScCl3(MeCN)3",
"ScCl3·6H2O",
"ScCl3/18-crown-6",
"TiCl4(18-crown-6)",
"15-crown-5",
"chloride",
"ScCl3·6H2O",
"12-crown-4",
"Sc(NO3)3·5H2O",
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3",
"ScCl2([15]aneS2O3)][FeCl4",
"[Sc(H2O)6]3+",
"scandium",
"H",
"1H",
"crown",
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3",
"H",
"crown ether",
"O⋯O",
"[Sc(12-crown-4)2][SbCl6]2",
"[Sc(H2O)3(NO3)3]·18-crown-6",
"H",
"H",
"d(O⋯O)",
"O",
"15-crown-5",
"[Sc(H2O)4(NO3)2]NO3·15-crown-5",
"SbCl5",
"nitrate",
"crown",
"crown",
"[Sc(H2O)2(NO3)3]·(12-crown-4)2",
"scandium",
"dichloro",
"scandium(III)",
"OH",
"EtOH",
"1H",
"15-crown-5",
"dihydroxy-bridged Sc dimer",
"H2O",
"15-crown-5",
"18-crown-6",
"scandium",
"O(2)",
"[ScCl2(12-crown-4)(MeCN)]SbCl6",
"MeCN",
"thioether",
"SbCl5",
"O",
"Cl(2)",
"graphite",
"12-crown-4",
"H",
"MeCN",
"FeCl3",
"H",
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN",
"H",
"H",
"H",
"18-crown-6",
"ScCl3·6H2O",
"ScCl3(MeCN)3",
"[ScCl(15-crown-5)(MeCN)][SbCl6]2",
"O",
"H(O)",
"crown",
"SbCl5",
"crown",
"crown",
"scandium",
"scandium",
"H",
"bidentate NO3",
"scandium",
"[ScCl3(H2O)3]·18-crown-6",
"OH",
"18-crown-6",
"[ScCl3(H2O)3]·18-crown-6",
"ethanol",
"MeCN",
"[ScCl3(H2O)3]n·(crown)",
"ethers",
"lanthanide",
"scandium(III)",
"μ-O",
"OH",
"d6-acetone",
"crown ether",
"[ScCl2(12-crown-4)(MeCN)]SbCl6",
"crown ether",
"scandium",
"crown",
"ethanol",
"H",
"Sc–O",
"MeCN",
"H",
"MeCN",
"H",
"Na",
"ScCl3(H2O)3",
"oxygens",
"ethanol",
"18-crown-6",
"Lewis acids",
"ScCl3(thf)3",
"[ScCl3(H2O)3]·18-crown-6",
"C8H28Cl6O10Sc2",
"ethanol",
"d6-acetone",
"SbCl5",
"d6-acetone",
"ScCl3",
"scandium",
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3",
"Cl",
"crown",
"H",
"H",
"18-crown-6",
"[Sc(H2O)4(NO3)2]NO3·15-crown-5",
"scandium",
"ethers",
"pentagonal bipyramidal",
"H",
"H",
"H",
"Sc(NO3)3·5H2O",
"(18-crown-6)Cl3Ti–O–TiCl3(18-crown-6)",
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4",
"MeCN",
"ScCl3·6H2O",
"nitrate",
"O H",
"scandium",
"SbCl5",
"1H",
"SbCl5",
"ScCl3(thf)3",
"[Sc2(NO3)4(H2O)4(OH)2]·[Na(12-crown-4)2]NO3·(H2O)3",
"FeCl3",
"[Sc(NO3)3(H2O)3]·18-crown-6",
"12-crown-4",
"18-crown-6",
"Na+",
"[Sc(NO3)2(H2O)4](NO3)·(C10H20O5)",
"thioether",
"ethanol",
"ScCl3(H2O)3",
"O–Sc–O",
"MeCN",
"ethanol",
"1H",
"ScCl3(thf)3",
"CD2Cl2",
"H",
"MeCN",
"1H",
"[ScCl3(H2O)3]2·12-crown-4",
"[ScCl2(15-crown-5)]+",
"scandium",
"crown"
],
"copyright": "",
"definitions": [
{
"definition": "monochromator",
"end": 19,
"specifier": "Table",
"start": 16,
"tokens": [
[
"monochromator",
"NN"
],
[
"(",
"-LRB-"
],
[
"Table",
"NN"
]
]
},
{
"definition": "NMR resonance",
"end": 22,
"specifier": "δ",
"start": 18,
"tokens": [
[
"NMR",
"NN"
],
[
"resonance",
"NN"
],
[
"(",
"-LRB-"
],
[
"δ",
"NN"
]
]
},
{
"definition": "[Sc(NO3)3(OPPh3)2]",
"end": 48,
"specifier": "δ",
"start": 45,
"tokens": [
[
"[Sc(NO3)3(OPPh3)2]",
"NN"
],
[
"(",
"-LRB-"
],
[
"δ",
"NN"
]
]
},
{
"definition": "°",
"end": 22,
"specifier": "Table",
"start": 19,
"tokens": [
[
"°",
"NN"
],
[
"(",
"-LRB-"
],
[
"Table",
"NN"
]
]
},
{
"definition": "- coordinate",
"end": 25,
"specifier": "Table",
"start": 21,
"tokens": [
[
"-",
"HYPH"
],
[
"coordinate",
"NN"
],
[
"(",
"-LRB-"
],
[
"Table",
"NN"
]
]
}
],
"doi": "10.1039/b210458j",
"firstpage": "857",
"html_url": "http://pubs.rsc.org/en/Content/ArticleLanding/2003/DT/B210458J",
"issue": "5",
"journal": "Dalton Transactions",
"lastpage": "865",
"pages": "",
"pdf_url": "http://pubs.rsc.org/en/Content/ArticlePDF/2003/DT/B210458J",
"published_date": "2003-02-24",
"publisher": "Royal Society of Chemistry",
"title": "Primary and secondary coordination of crown ethers to scandium(III). Synthesis, properties and structures of the reaction products of ScCl3(thf)3, ScCl3·6H2O and Sc(NO3)3·5H2O with crown ethers",
"url": "",
"volume": "0"
},
"biblio": {
"filename": "9ddb19ce-4412-4989-9420-7bd701486529.html"
},
"figures": [
{
"caption": "The structure of the cation in [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN showing the atom labelling scheme. Displacement ellipsoids are drawn at the 40% probability level and the H atoms are omitted for clarity.",
"links": [
"http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f1.gif"
]
},
{
"caption": "The structure of the cation involving Sc(1) in [ScCl2(18-crown-6][FeCl4] showing the atom labelling scheme. The Sc(2) species is similar, differing in the conformation at C(7) and O(4). Displacement ellipsoids are drawn at the 50% probability level and the H atoms are omitted for clarity.",
"links": [
"http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f2.gif"
]
},
{
"caption": "The structure of [ScCl3(H2O)3]·18-crown-6 (a) shows the Sc(1) group with the atom labelling scheme and the 2-fold symmetry lying along O(4), Sc(1) and Cl(2). Displacement ellipsoids are drawn at the 50% probability level; (b) view down the a direction showing the chain of O–H⋯O bonds between the Sc groups and the crown parallel to the c direction. The H-bonding is indicated by single lines and the H atoms are omitted for clarity.",
"links": [
"http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f3.gif"
]
},
{
"caption": "The structure of [Sc(NO3)2(H2O)4](NO3)·15-crown-5 showing the O–H⋯O H-bonded chain between the Sc cation and the crown (H-bonds as dotted lines) lying parallel to the b direction. A partial atom labelling scheme is shown with O(10)–O(13) being coordinated water molecules. O(17A)\n(not labelled) is in a disordered part of the crown and is not involved in H-bonding. H atoms are omitted for clarity.",
"links": [
"http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/Articleimage/2003/DT/b210458j/b210458j-f4.gif"
]
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"specifier": "Z",
"value": [
1.0
]
}
}
}
},
"formula_weight_no_dim": {
"FormulaWeightNoDim": {
"compound": {
"Compound": {
"names": [
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
}
},
"raw_value": "656.28",
"specifier": "M",
"value": [
656.28
]
}
},
"specifier": "Space group"
}
},
{
"Crystal": {
"cde2_method": "AutoTableParser",
"cde2_updated": false,
"cell_params": {
"UnitCell": {
"compound": {
"Compound": {
"names": [
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
}
},
"space_group": {
"SpaceGroup": {
"compound": {
"Compound": {
"names": [
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
}
},
"specifier": "Space group",
"symbol": "P21212"
}
},
"specifier": "Crystal system",
"system": "Orthorhombic"
}
},
"compound": {
"Compound": {
"names": [
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
],
"smiles": []
},
"elements": [
"H",
"O",
"Sc",
"N"
]
},
"diffraction_params": {
"DiffractionParams": {
"compound": {
"Compound": {
"names": [
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
}
},
"specifier": "Space group",
"structure_factor": {
"F": {
"compound": {
"Compound": {
"names": [
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
}
},
"raw_value": "652",
"specifier": "F(000)",
"value": [
652.0
]
}
},
"z": {
"Z": {
"compound": {
"Compound": {
"names": [
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
}
},
"raw_value": "2",
"specifier": "Z",
"value": [
2.0
]
}
}
}
},
"formula_weight_no_dim": {
"FormulaWeightNoDim": {
"compound": {
"Compound": {
"names": [
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
}
},
"raw_value": "619.44",
"specifier": "M",
"value": [
619.44
]
}
},
"specifier": "Space group"
}
},
{
"Crystal": {
"cde2_method": "AutoTableParser",
"cde2_updated": false,
"cell_params": {
"UnitCell": {
"compound": {
"Compound": {
"names": [
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
}
},
"space_group": {
"SpaceGroup": {
"compound": {
"Compound": {
"names": [
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
}
},
"specifier": "Space group",
"symbol": "Pbca"
}
},
"specifier": "Crystal system",
"system": "Orthorhombic"
}
},
"compound": {
"Compound": {
"names": [
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
],
"smiles": []
},
"elements": [
"Sc",
"C",
"Cl",
"N",
"Sb"
]
},
"diffraction_params": {
"DiffractionParams": {
"compound": {
"Compound": {
"names": [
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
}
},
"specifier": "Space group",
"structure_factor": {
"F": {
"compound": {
"Compound": {
"names": [
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
}
},
"raw_value": "4064",
"specifier": "F(000)",
"value": [
4064.0
]
}
},
"z": {
"Z": {
"compound": {
"Compound": {
"names": [
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
}
},
"raw_value": "8",
"specifier": "Z",
"value": [
8.0
]
}
}
}
},
"formula_weight_no_dim": {
"FormulaWeightNoDim": {
"compound": {
"Compound": {
"names": [
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
}
},
"raw_value": "1051.68",
"specifier": "M",
"value": [
1051.68
]
}
},
"specifier": "Space group"
}
}
],
"tables": [
{
"caption": "Table 1 Crystallographic data for Sc complexes",
"heading": 0,
"tde_raw_table": [
[
"Compound",
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN",
"[ScCl2(18-crown-6)][FeCl4]",
"[ScCl3(H2O)3]·18-crown-6",
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3",
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4",
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
],
[
"Formula",
"C14H26Cl13N2O5Sb2Sc",
"C12H24Cl6FeO6Sc",
"C12H30Cl3O9Sc",
"C16H48N5NaO32Sc2",
"C8H30N4O24Sc2",
"C16H36N3O19Sc"
],
[
"M",
"1051.68",
"577.82",
"469.67",
"935.50",
"656.28",
"619.44"
],
[
"Crystal system",
"Orthorhombic",
"Orthorhombic",
"Orthorhombic",
"Triclinic",
"Triclinic",
"Orthorhombic"
],
[
"Space group",
"Pbca\n(no. 61)",
"Pna21\n(no. 33)",
"Pbcn\n(no. 60)",
"P1̄\n(no. 2)",
"P1̄\n(no. 2)",
"P21212 (no. 18)"
],
[
"a/Å",
"21.209(2)",
"19.2026(15)",
"10.7210(10)",
"8.7342(10)",
"7.5712(15)",
"11.6362(15)"
],
[
"b/Å",
"13.4224(10)",
"11.2156(10)",
"14.8569(15)",
"13.4735(15)",
"9.2350(15)",
"13.432(3)"
],
[
"c/Å",
"24.800(2)",
"21.0990(15)",
"13.2776(15)",
"16.842(3)",
"9.862(3)",
"8.7311(10)"
],
[
"α/°",
"90.0",
"90.0",
"90.0",
"100.341(4)",
"85.497(7)",
"90.0"
],
[
"β/°",
"90.0",
"90.0",
"90.0",
"98.989(4)",
"84.869(8)",
"90.0"
],
[
"γ/°",
"90.0",
"90.0",
"90.0",
"93.665(7)",
"69.545(15)",
"90.0"
],
[
"U/Å3",
"7060.0(10)",
"4544.1(6)",
"2114.9(4)",
"1917.2(4)",
"642.7(2)",
"1364.7(3)"
],
[
"Dcalc/g cm−3",
"1.979",
"1.689",
"1.475",
"1.621",
"1.696",
"1.507"
],
[
"Z",
"8",
"8",
"4",
"2",
"1",
"2"
],
[
"F(000)",
"4064",
"2344",
"984",
"976",
"340",
"652"
],
[
"Crystal size/mm",
"0.36 × 0.24 × 0.16",
"0.26 × 0.26 × 0.20",
"0.30 × 0.26 × 0.20",
"0.32 × 0.30 × 0.26",
"0.26 × 0.20 × 0.10",
"0.28 × 0.20 × 0.18"
],
[
"No. reflections measured",
"38521",
"33479",
"17374",
"26054",
"8198",
"9719"
],
[
"No. unique reflns (Rint)",
"8017 (0.107)",
"10116 (0.060)",
"2415(0.073)",
"6636 (0.058)",
"2801 (0.085)",
"3109 (0.050)"
],
[
"2θ(max)/°",
"55.0",
"55.0",
"54.9",
"50.0",
"54.9",
"54.9"
],
[
"Max., min. transmission",
"0.8822, 0.7992",
"0.8875, 0.8157",
"0.9492, 0.7854",
"0.8954, 0.8798",
"0.9230, 0.8746",
"0.8857, 0.8521"
],
[
"No. of data in refinement",
"8017",
"10116",
"2415",
"6636",
"2801",
"3109"
],
[
"No. params/restraints",
"335/0",
"470/1",
"125/3",
"493/3",
"191/6",
"185/2"
],
[
"Flack parameter",
"n.a.",
"0.09(1)",
"n.a.",
"n.a.",
"n.a.",
"0.00(3)"
],
[
"μ/cm−1",
"27.19",
"16.67",
"7.65",
"4.79",
"6.36",
"3.58"
],
[
"S",
"0.952",
"0.992",
"1.036",
"1.019",
"1.027",
"1.015"
],
[
"Max. shift/e.s.d.",
"0.003",
"0.001",
"0.001",
"0.001",
"0.000",
"0.000"
],
[
"Residual e-density/e Å−3",
"−0.97 to +0.94",
"−0.56 to +0.44",
"–0.39 to +0.37",
"−0.56 to +1.01",
"−0.47 to +0.34",
"−0.37 to +0.22"
],
[
"R\n(I \u003e 2σ(I))",
"0.042 ( 4920 refs)",
"0.039 (7859 refs)",
"0.038 (1767 refs)",
"0.050 (4294 refs)",
"0.041 (2053 refs)",
"0.041 (2506 refs)"
],
[
"R\n(all data)",
"0.098",
"0.065",
"0.062",
"0.090",
"0.069",
"0.060"
],
[
"wR2 \n(all data)",
"0.086",
"0.080",
"0.092",
"0.145",
"0.098",
"0.088"
]
],
"tde_table": [
[
"C14H26Cl13N2O5Sb2Sc",
[
"Formula"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"C12H24Cl6FeO6Sc",
[
"Formula"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"C12H30Cl3O9Sc",
[
"Formula"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"C16H48N5NaO32Sc2",
[
"Formula"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"C8H30N4O24Sc2",
[
"Formula"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"C16H36N3O19Sc",
[
"Formula"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"1051.68",
[
"M"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"577.82",
[
"M"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"469.67",
[
"M"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"935.50",
[
"M"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"656.28",
[
"M"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"619.44",
[
"M"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"Orthorhombic",
[
"Crystal system"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"Orthorhombic",
[
"Crystal system"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"Orthorhombic",
[
"Crystal system"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"Triclinic",
[
"Crystal system"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"Triclinic",
[
"Crystal system"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"Orthorhombic",
[
"Crystal system"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"Pbca\n(no. 61)",
[
"Space group"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"Pna21\n(no. 33)",
[
"Space group"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"Pbcn\n(no. 60)",
[
"Space group"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"P1̄\n(no. 2)",
[
"Space group"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"P1̄\n(no. 2)",
[
"Space group"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"P21212 (no. 18)",
[
"Space group"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"21.209(2)",
[
"a/Å"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"19.2026(15)",
[
"a/Å"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"10.7210(10)",
[
"a/Å"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"8.7342(10)",
[
"a/Å"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"7.5712(15)",
[
"a/Å"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"11.6362(15)",
[
"a/Å"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"13.4224(10)",
[
"b/Å"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"11.2156(10)",
[
"b/Å"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"14.8569(15)",
[
"b/Å"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"13.4735(15)",
[
"b/Å"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"9.2350(15)",
[
"b/Å"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"13.432(3)",
[
"b/Å"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"24.800(2)",
[
"c/Å"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"21.0990(15)",
[
"c/Å"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"13.2776(15)",
[
"c/Å"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"16.842(3)",
[
"c/Å"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"9.862(3)",
[
"c/Å"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"8.7311(10)",
[
"c/Å"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"90.0",
[
"α/°"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"90.0",
[
"α/°"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"90.0",
[
"α/°"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"100.341(4)",
[
"α/°"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"85.497(7)",
[
"α/°"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"90.0",
[
"α/°"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"90.0",
[
"β/°"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"90.0",
[
"β/°"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"90.0",
[
"β/°"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"98.989(4)",
[
"β/°"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"84.869(8)",
[
"β/°"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"90.0",
[
"β/°"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"90.0",
[
"γ/°"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"90.0",
[
"γ/°"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"90.0",
[
"γ/°"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"93.665(7)",
[
"γ/°"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"69.545(15)",
[
"γ/°"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"90.0",
[
"γ/°"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"7060.0(10)",
[
"U/Å3"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"4544.1(6)",
[
"U/Å3"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"2114.9(4)",
[
"U/Å3"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"1917.2(4)",
[
"U/Å3"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"642.7(2)",
[
"U/Å3"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"1364.7(3)",
[
"U/Å3"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"1.979",
[
"Dcalc/g cm−3"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"1.689",
[
"Dcalc/g cm−3"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"1.475",
[
"Dcalc/g cm−3"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"1.621",
[
"Dcalc/g cm−3"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"1.696",
[
"Dcalc/g cm−3"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"1.507",
[
"Dcalc/g cm−3"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"8",
[
"Z"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"8",
[
"Z"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"4",
[
"Z"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"2",
[
"Z"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"1",
[
"Z"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"2",
[
"Z"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"4064",
[
"F(000)"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"2344",
[
"F(000)"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"984",
[
"F(000)"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"976",
[
"F(000)"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"340",
[
"F(000)"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"652",
[
"F(000)"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"0.36 × 0.24 × 0.16",
[
"Crystal size/mm"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"0.26 × 0.26 × 0.20",
[
"Crystal size/mm"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"0.30 × 0.26 × 0.20",
[
"Crystal size/mm"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"0.32 × 0.30 × 0.26",
[
"Crystal size/mm"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"0.26 × 0.20 × 0.10",
[
"Crystal size/mm"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"0.28 × 0.20 × 0.18",
[
"Crystal size/mm"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"38521",
[
"No. reflections measured"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"33479",
[
"No. reflections measured"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"17374",
[
"No. reflections measured"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"26054",
[
"No. reflections measured"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"8198",
[
"No. reflections measured"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"9719",
[
"No. reflections measured"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"8017 (0.107)",
[
"No. unique reflns (Rint)"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"10116 (0.060)",
[
"No. unique reflns (Rint)"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"2415(0.073)",
[
"No. unique reflns (Rint)"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"6636 (0.058)",
[
"No. unique reflns (Rint)"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"2801 (0.085)",
[
"No. unique reflns (Rint)"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"3109 (0.050)",
[
"No. unique reflns (Rint)"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"55.0",
[
"2θ(max)/°"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"55.0",
[
"2θ(max)/°"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"54.9",
[
"2θ(max)/°"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"50.0",
[
"2θ(max)/°"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"54.9",
[
"2θ(max)/°"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"54.9",
[
"2θ(max)/°"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"0.8822, 0.7992",
[
"Max., min. transmission"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"0.8875, 0.8157",
[
"Max., min. transmission"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"0.9492, 0.7854",
[
"Max., min. transmission"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"0.8954, 0.8798",
[
"Max., min. transmission"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"0.9230, 0.8746",
[
"Max., min. transmission"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"0.8857, 0.8521",
[
"Max., min. transmission"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"8017",
[
"No. of data in refinement"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"10116",
[
"No. of data in refinement"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"2415",
[
"No. of data in refinement"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"6636",
[
"No. of data in refinement"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"2801",
[
"No. of data in refinement"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"3109",
[
"No. of data in refinement"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"335/0",
[
"No. params/restraints"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"470/1",
[
"No. params/restraints"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"125/3",
[
"No. params/restraints"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"493/3",
[
"No. params/restraints"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"191/6",
[
"No. params/restraints"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"185/2",
[
"No. params/restraints"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"n.a.",
[
"Flack parameter"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"0.09(1)",
[
"Flack parameter"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"n.a.",
[
"Flack parameter"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"n.a.",
[
"Flack parameter"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"n.a.",
[
"Flack parameter"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"0.00(3)",
[
"Flack parameter"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"27.19",
[
"μ/cm−1"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"16.67",
[
"μ/cm−1"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"7.65",
[
"μ/cm−1"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"4.79",
[
"μ/cm−1"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"6.36",
[
"μ/cm−1"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"3.58",
[
"μ/cm−1"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"0.952",
[
"S"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"0.992",
[
"S"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"1.036",
[
"S"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"1.019",
[
"S"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"1.027",
[
"S"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"1.015",
[
"S"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"0.003",
[
"Max. shift/e.s.d."
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"0.001",
[
"Max. shift/e.s.d."
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"0.001",
[
"Max. shift/e.s.d."
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"0.001",
[
"Max. shift/e.s.d."
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"0.000",
[
"Max. shift/e.s.d."
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"0.000",
[
"Max. shift/e.s.d."
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"−0.97 to +0.94",
[
"Residual e-density/e Å−3"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"−0.56 to +0.44",
[
"Residual e-density/e Å−3"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"–0.39 to +0.37",
[
"Residual e-density/e Å−3"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"−0.56 to +1.01",
[
"Residual e-density/e Å−3"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"−0.47 to +0.34",
[
"Residual e-density/e Å−3"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"−0.37 to +0.22",
[
"Residual e-density/e Å−3"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"0.042 ( 4920 refs)",
[
"R\n(I \u003e 2σ(I))"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"0.039 (7859 refs)",
[
"R\n(I \u003e 2σ(I))"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"0.038 (1767 refs)",
[
"R\n(I \u003e 2σ(I))"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"0.050 (4294 refs)",
[
"R\n(I \u003e 2σ(I))"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"0.041 (2053 refs)",
[
"R\n(I \u003e 2σ(I))"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"0.041 (2506 refs)",
[
"R\n(I \u003e 2σ(I))"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"0.098",
[
"R\n(all data)"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"0.065",
[
"R\n(all data)"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"0.062",
[
"R\n(all data)"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"0.090",
[
"R\n(all data)"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"0.069",
[
"R\n(all data)"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"0.060",
[
"R\n(all data)"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
],
[
"0.086",
[
"wR2 \n(all data)"
],
[
"[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN"
]
],
[
"0.080",
[
"wR2 \n(all data)"
],
[
"[ScCl2(18-crown-6)][FeCl4]"
]
],
[
"0.092",
[
"wR2 \n(all data)"
],
[
"[ScCl3(H2O)3]·18-crown-6"
]
],
[
"0.145",
[
"wR2 \n(all data)"
],
[
"[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3"
]
],
[
"0.098",
[
"wR2 \n(all data)"
],
[
"[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4"
]
],
[
"0.088",
[
"wR2 \n(all data)"
],
[
"[Sc(NO3)3(H2O)2]·(12-crown-4)2"
]
]
]
},
{
"caption": "Table 2 Selected bond lengths (Å) and angles (°) for [ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN",
"heading": 0,
"tde_raw_table": [
[
"Sc(1)–Cl(1)",
"2.361(2)",
"Sc(1)–N(1)",
"2.272(4)"
],
[
"Sc(1)–O(1)",
"2.135(3)",
"Sc(1)–O(4)",
"2.154(3)"
],
[
"Sc(1)–O(2)",
"2.155(3)",
"Sc(1)–O(5)",
"2.176(3)"
],
[
"Sc(1)–O(3)",
"2.164(3)",
"",
""
],
[
"",
"",
"",
""
],
[
"C–O",
"1.444(6)–1.469(6)",
"C–C (ring)",
"1.477(7)–1.501(7)"
],
[
"",
"",
"",
""
],
[
"Sb(1)–Cl",
"2.356(1)–2.382(1)",
"",
""
],
[
"Sb(2)–Cl",
"2.356(1)–2.372(1)",
"",
""
],
[
"",
"",
"",
""
],
[
"O(1)–Sc(1)–O(2)",
"71.2(1)",
"O(5)–Sc(1)–O(1)",
"71.7(1)"
],
[
"O(2)–Sc(1)–O(3)",
"72.1(1)",
"N(1)–Sc(1)–Cl(1)",
"178.2(1)"
],
[
"O(3)–Sc(1)–O(4)",
"71.5(1)",
"O(5)–Sc(1)–Cl(1)",
"92.14(9)"
],
[
"O(4)–Sc(1)–O(5)",
"72.5(1)",
"O(4)–Sc(1)–Cl(1)",
"95.7(1)"
]
],
"tde_table": [
[
"2.135(3)",
[
"Sc(1)–O(1)"
],
[
"2.361(2)"
]
],
[
"Sc(1)–O(4)",
[
"Sc(1)–O(1)"
],
[
"Sc(1)–N(1)"
]
],
[
"2.154(3)",
[
"Sc(1)–O(1)"
],
[
"2.272(4)"
]
],
[
"2.155(3)",
[
"Sc(1)–O(2)"
],
[
"2.361(2)"
]
],
[
"Sc(1)–O(5)",
[
"Sc(1)–O(2)"
],
[
"Sc(1)–N(1)"
]
],
[
"2.176(3)",
[
"Sc(1)–O(2)"
],
[
"2.272(4)"
]
],
[
"2.164(3)",
[
"Sc(1)–O(3)"
],
[
"2.361(2)"
]
],
[
"NoValue",
[
"Sc(1)–O(3)"
],
[
"Sc(1)–N(1)"
]
],
[
"NoValue",
[
"Sc(1)–O(3)"
],
[
"2.272(4)"
]
],
[
"1.444(6)–1.469(6)",
[
"C–O"
],
[
"2.361(2)"
]
],
[
"C–C (ring)",
[
"C–O"
],
[
"Sc(1)–N(1)"
]
],
[
"1.477(7)–1.501(7)",
[
"C–O"
],
[
"2.272(4)"
]
],
[
"2.356(1)–2.382(1)",
[
"Sb(1)–Cl"
],
[
"2.361(2)"
]
],
[
"NoValue",
[
"Sb(1)–Cl"
],
[
"Sc(1)–N(1)"
]
],
[
"NoValue",
[
"Sb(1)–Cl"
],
[
"2.272(4)"
]
],
[
"2.356(1)–2.372(1)",
[
"Sb(2)–Cl"
],
[
"2.361(2)"
]
],
[
"NoValue",
[
"Sb(2)–Cl"
],
[
"Sc(1)–N(1)"
]
],
[
"NoValue",
[
"Sb(2)–Cl"
],
[
"2.272(4)"
]
],
[
"71.2(1)",
[
"O(1)–Sc(1)–O(2)"
],
[
"2.361(2)"
]
],
[
"O(5)–Sc(1)–O(1)",
[
"O(1)–Sc(1)–O(2)"
],
[
"Sc(1)–N(1)"
]
],
[
"71.7(1)",
[
"O(1)–Sc(1)–O(2)"
],
[
"2.272(4)"
]
],
[
"72.1(1)",
[
"O(2)–Sc(1)–O(3)"
],
[
"2.361(2)"
]
],
[
"N(1)–Sc(1)–Cl(1)",
[
"O(2)–Sc(1)–O(3)"
],
[
"Sc(1)–N(1)"
]
],
[
"178.2(1)",
[
"O(2)–Sc(1)–O(3)"
],
[
"2.272(4)"
]
],
[
"71.5(1)",
[
"O(3)–Sc(1)–O(4)"
],
[
"2.361(2)"
]
],
[
"O(5)–Sc(1)–Cl(1)",
[
"O(3)–Sc(1)–O(4)"
],
[
"Sc(1)–N(1)"
]
],
[
"92.14(9)",
[
"O(3)–Sc(1)–O(4)"
],
[
"2.272(4)"
]
],
[
"72.5(1)",
[
"O(4)–Sc(1)–O(5)"
],
[
"2.361(2)"
]
],
[
"O(4)–Sc(1)–Cl(1)",
[
"O(4)–Sc(1)–O(5)"
],
[
"Sc(1)–N(1)"
]
],
[
"95.7(1)",
[
"O(4)–Sc(1)–O(5)"
],
[
"2.272(4)"
]
]
]
},
{
"caption": "Table 3 Selected bond lengths (Å) and angles (°) for [ScCl2(18-crown-6)][FeCl4]",
"heading": 0,
"tde_raw_table": [
[
"Sc(1)–Cl(1)",
"2.435(1)",
"Sc(1)–Cl(2)",
"2.413(1)"
],
[
"Sc(1)–O(1)",
"2.195(2)",
"Sc(1)–O(5)",
"2.243(2)"
],
[
"Sc(1)–O(2)",
"2.192(2)",
"Sc(1)–O(6)",
"2.210(2)"
],
[
"Sc(1)–O(3)",
"2.230(2)",
"",
""
],
[
"",
"",
"",
""
],
[
"Sc(2)–Cl(3)",
"2.425(1)",
"Sc(2)–Cl(4)",
"2.402(1)"
],
[
"Sc(2)–O(7)",
"2.264(2)",
"Sc(2)–O(11)",
"2.213(2)"
],
[
"Sc(2)–O(9)",
"2.216(2)",
"Sc(2)–O(12)",
"2.202(2)"
],
[
"Sc(2)–O(10)",
"2.200(2)",
"",
""
],
[
"",
"",
"",
""
],
[
"C–O",
"1.417(4)–1.473(4)",
"C–C",
"1.483(5)–1.503(5)"
],
[
"Fe(1)–Cl",
"2.179(1)–2.202(1)",
"",
""
],
[
"Fe(2)–Cl",
"2.184(1)–2.202(1)",
"",
""
],
[
"",
"",
"",
""
],
[
"O(1)–Sc(1)–O(2)",
"70.76(9)",
"O(6)–Sc(1)–O(1)",
"69.60(9)"
],
[
"O(2)–Sc(1)–O(3)",
"71.68(8)",
"Cl(1)–Sc(1)–Cl(2)",
"177.96(5)"
],
[
"O(3)–Sc(1)–O(5)",
"77.50(9)",
"O(1)–Sc(1)–Cl(1)",
"85.58(7)"
],
[
"O(5)–Sc(1)–O(6)",
"71.72(8)",
"O(3)–Sc(1)–Cl(1)",
"95.50(7)"
],
[
"",
"",
"",
""
],
[
"O(7)–Sc(2)–O(9)",
"77.85(9)",
"O(12)–Sc(2)-O(7)",
"72.28(9)"
],
[
"O(9)–Sc(2)–O(10)",
"70.66(8)",
"Cl(3)–Sc(2)–Cl(4)",
"176.35(4)"
],
[
"O(10)–Sc(2)–O(11)",
"71.11(9)",
"O(11)–Sc(2)–Cl(3)",
"86.47(7)"
],
[
"O(11)–Sc(2)–O(12)",
"68.96(9)",
"O(9)–Sc(2)–Cl(3)",
"95.12(7)"
]
],
"tde_table": [
[
"2.195(2)",
[
"Sc(1)–O(1)"
],
[
"2.435(1)"
]
],
[
"Sc(1)–O(5)",
[
"Sc(1)–O(1)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"2.243(2)",
[
"Sc(1)–O(1)"
],
[
"2.413(1)"
]
],
[
"2.192(2)",
[
"Sc(1)–O(2)"
],
[
"2.435(1)"
]
],
[
"Sc(1)–O(6)",
[
"Sc(1)–O(2)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"2.210(2)",
[
"Sc(1)–O(2)"
],
[
"2.413(1)"
]
],
[
"2.230(2)",
[
"Sc(1)–O(3)"
],
[
"2.435(1)"
]
],
[
"NoValue",
[
"Sc(1)–O(3)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"NoValue",
[
"Sc(1)–O(3)"
],
[
"2.413(1)"
]
],
[
"2.425(1)",
[
"Sc(2)–Cl(3)"
],
[
"2.435(1)"
]
],
[
"Sc(2)–Cl(4)",
[
"Sc(2)–Cl(3)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"2.402(1)",
[
"Sc(2)–Cl(3)"
],
[
"2.413(1)"
]
],
[
"2.264(2)",
[
"Sc(2)–O(7)"
],
[
"2.435(1)"
]
],
[
"Sc(2)–O(11)",
[
"Sc(2)–O(7)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"2.213(2)",
[
"Sc(2)–O(7)"
],
[
"2.413(1)"
]
],
[
"2.216(2)",
[
"Sc(2)–O(9)"
],
[
"2.435(1)"
]
],
[
"Sc(2)–O(12)",
[
"Sc(2)–O(9)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"2.202(2)",
[
"Sc(2)–O(9)"
],
[
"2.413(1)"
]
],
[
"2.200(2)",
[
"Sc(2)–O(10)"
],
[
"2.435(1)"
]
],
[
"NoValue",
[
"Sc(2)–O(10)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"NoValue",
[
"Sc(2)–O(10)"
],
[
"2.413(1)"
]
],
[
"1.417(4)–1.473(4)",
[
"C–O"
],
[
"2.435(1)"
]
],
[
"C–C",
[
"C–O"
],
[
"Sc(1)–Cl(2)"
]
],
[
"1.483(5)–1.503(5)",
[
"C–O"
],
[
"2.413(1)"
]
],
[
"2.179(1)–2.202(1)",
[
"Fe(1)–Cl"
],
[
"2.435(1)"
]
],
[
"NoValue",
[
"Fe(1)–Cl"
],
[
"Sc(1)–Cl(2)"
]
],
[
"NoValue",
[
"Fe(1)–Cl"
],
[
"2.413(1)"
]
],
[
"2.184(1)–2.202(1)",
[
"Fe(2)–Cl"
],
[
"2.435(1)"
]
],
[
"NoValue",
[
"Fe(2)–Cl"
],
[
"Sc(1)–Cl(2)"
]
],
[
"NoValue",
[
"Fe(2)–Cl"
],
[
"2.413(1)"
]
],
[
"70.76(9)",
[
"O(1)–Sc(1)–O(2)"
],
[
"2.435(1)"
]
],
[
"O(6)–Sc(1)–O(1)",
[
"O(1)–Sc(1)–O(2)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"69.60(9)",
[
"O(1)–Sc(1)–O(2)"
],
[
"2.413(1)"
]
],
[
"71.68(8)",
[
"O(2)–Sc(1)–O(3)"
],
[
"2.435(1)"
]
],
[
"Cl(1)–Sc(1)–Cl(2)",
[
"O(2)–Sc(1)–O(3)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"177.96(5)",
[
"O(2)–Sc(1)–O(3)"
],
[
"2.413(1)"
]
],
[
"77.50(9)",
[
"O(3)–Sc(1)–O(5)"
],
[
"2.435(1)"
]
],
[
"O(1)–Sc(1)–Cl(1)",
[
"O(3)–Sc(1)–O(5)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"85.58(7)",
[
"O(3)–Sc(1)–O(5)"
],
[
"2.413(1)"
]
],
[
"71.72(8)",
[
"O(5)–Sc(1)–O(6)"
],
[
"2.435(1)"
]
],
[
"O(3)–Sc(1)–Cl(1)",
[
"O(5)–Sc(1)–O(6)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"95.50(7)",
[
"O(5)–Sc(1)–O(6)"
],
[
"2.413(1)"
]
],
[
"77.85(9)",
[
"O(7)–Sc(2)–O(9)"
],
[
"2.435(1)"
]
],
[
"O(12)–Sc(2)-O(7)",
[
"O(7)–Sc(2)–O(9)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"72.28(9)",
[
"O(7)–Sc(2)–O(9)"
],
[
"2.413(1)"
]
],
[
"70.66(8)",
[
"O(9)–Sc(2)–O(10)"
],
[
"2.435(1)"
]
],
[
"Cl(3)–Sc(2)–Cl(4)",
[
"O(9)–Sc(2)–O(10)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"176.35(4)",
[
"O(9)–Sc(2)–O(10)"
],
[
"2.413(1)"
]
],
[
"71.11(9)",
[
"O(10)–Sc(2)–O(11)"
],
[
"2.435(1)"
]
],
[
"O(11)–Sc(2)–Cl(3)",
[
"O(10)–Sc(2)–O(11)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"86.47(7)",
[
"O(10)–Sc(2)–O(11)"
],
[
"2.413(1)"
]
],
[
"68.96(9)",
[
"O(11)–Sc(2)–O(12)"
],
[
"2.435(1)"
]
],
[
"O(9)–Sc(2)–Cl(3)",
[
"O(11)–Sc(2)–O(12)"
],
[
"Sc(1)–Cl(2)"
]
],
[
"95.12(7)",
[
"O(11)–Sc(2)–O(12)"
],
[
"2.413(1)"
]
]
]
},
{
"caption": "Table 4 Selected bond lengths (Å) and angles (°) for [ScCl3(H2O)3]·18-crown-6",
"heading": 0,
"tde_raw_table": [
[
"Sc(1)–O(4)",
"2.177(2)",
"Sc(1)–Cl(1)",
"2.4403(6)"
],
[
"Sc(1)–O(5)",
"2.142(1)",
"Sc(1)–Cl(2)",
"2.4267(8)"
],
[
"",
"",
"",
""
],
[
"C–O",
"1.419(3)–1.446(3)",
"C–C",
"1.441(3)–1.484(4)"
],
[
"",
"",
"",
""
],
[
"O(4)–Sc(1)–O(5)",
"81.89(4)",
"O(4)–Sc(1)–Cl(1)",
"88.14(2)"
],
[
"O(5)–Sc(1)–O(5i)",
"163.78(8)",
"O(4)–Sc(1)–Cl(2)",
"180.00"
],
[
"Cl(1)–Sc(1)–Cl(2)",
"91.86(2)",
"O(5)–Sc(1)–Cl(1)",
"89.79(5)"
],
[
"Cl(1)–Sc(1)–Cl(1i)",
"176.27(3)",
"O(5)–Sc(1)–Cl(2)",
"98.11(4)"
]
],
"tde_table": [
[
"2.142(1)",
[
"Sc(1)–O(5)"
],
[
"2.177(2)"
]
],
[
"Sc(1)–Cl(2)",
[
"Sc(1)–O(5)"
],
[
"Sc(1)–Cl(1)"
]
],
[
"2.4267(8)",
[
"Sc(1)–O(5)"
],
[
"2.4403(6)"
]
],
[
"1.419(3)–1.446(3)",
[
"C–O"
],
[
"2.177(2)"
]
],
[
"C–C",
[
"C–O"
],
[
"Sc(1)–Cl(1)"
]
],
[
"1.441(3)–1.484(4)",
[
"C–O"
],
[
"2.4403(6)"
]
],
[
"81.89(4)",
[
"O(4)–Sc(1)–O(5)"
],
[
"2.177(2)"
]
],
[
"O(4)–Sc(1)–Cl(1)",
[
"O(4)–Sc(1)–O(5)"
],
[
"Sc(1)–Cl(1)"
]
],
[
"88.14(2)",
[
"O(4)–Sc(1)–O(5)"
],
[
"2.4403(6)"
]
],
[
"163.78(8)",
[
"O(5)–Sc(1)–O(5i)"
],
[
"2.177(2)"
]
],
[
"O(4)–Sc(1)–Cl(2)",
[
"O(5)–Sc(1)–O(5i)"
],
[
"Sc(1)–Cl(1)"
]
],
[
"180.00",
[
"O(5)–Sc(1)–O(5i)"
],
[
"2.4403(6)"
]
],
[
"91.86(2)",
[
"Cl(1)–Sc(1)–Cl(2)"
],
[
"2.177(2)"
]
],
[
"O(5)–Sc(1)–Cl(1)",
[
"Cl(1)–Sc(1)–Cl(2)"
],
[
"Sc(1)–Cl(1)"
]
],
[
"89.79(5)",
[
"Cl(1)–Sc(1)–Cl(2)"
],
[
"2.4403(6)"
]
],
[
"176.27(3)",
[
"Cl(1)–Sc(1)–Cl(1i)"
],
[
"2.177(2)"
]
],
[
"O(5)–Sc(1)–Cl(2)",
[
"Cl(1)–Sc(1)–Cl(1i)"
],
[
"Sc(1)–Cl(1)"
]
],
[
"98.11(4)",
[
"Cl(1)–Sc(1)–Cl(1i)"
],
[
"2.4403(6)"
]
]
]
},
{
"caption": "Table 5 Selected bond lengths (Å) and angles (°) for [Sc(NO3)3(H2O)2]·(12-crown-4)2",
"heading": 0,
"tde_raw_table": [
[
"Sc(1)–O(1)",
"2.252(2)",
"Sc(1)–O(4)",
"2.201(2)"
],
[
"Sc(1)–O(3)",
"2.268(1)",
"Sc(1)–O(6)",
"2.105(2)"
],
[
"",
"",
"",
""
],
[
"C–O",
"1.417(3)–1.444(3)",
"C–C",
"1.492(3)–1.505(4)"
],
[
"O(1)–Sc(1)–O(1i)",
"56.98(7)",
"O(3)–Sc(1)–O(4)",
"57.58(5)"
],
[
"O(6)–Sc(1)–O(6i)",
"153.64(9)",
"",
""
]
],
"tde_table": [
[
"2.268(1)",
[
"Sc(1)–O(3)"
],
[
"2.252(2)"
]
],
[
"Sc(1)–O(6)",
[
"Sc(1)–O(3)"
],
[
"Sc(1)–O(4)"
]
],
[
"2.105(2)",
[
"Sc(1)–O(3)"
],
[
"2.201(2)"
]
],
[
"1.417(3)–1.444(3)",
[
"C–O"
],
[
"2.252(2)"
]
],
[
"C–C",
[
"C–O"
],
[
"Sc(1)–O(4)"
]
],
[
"1.492(3)–1.505(4)",
[
"C–O"
],
[
"2.201(2)"
]
],
[
"56.98(7)",
[
"O(1)–Sc(1)–O(1i)"
],
[
"2.252(2)"
]
],
[
"O(3)–Sc(1)–O(4)",
[
"O(1)–Sc(1)–O(1i)"
],
[
"Sc(1)–O(4)"
]
],
[
"57.58(5)",
[
"O(1)–Sc(1)–O(1i)"
],
[
"2.201(2)"
]
]
]
},
{
"caption": "Table 6 Selected bond lengths (Å) and angles (°) for [Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4",
"heading": 0,
"tde_raw_table": [
[
"Sc(1)–O(1)",
"2.261(2)",
"Sc(1)–O(6)",
"2.101(2)"
],
[
"Sc(1)–O(2)",
"2.366(2)",
"Sc(1)–O(7)",
"2.050(2)"
],
[
"Sc(1)–O(4)",
"2.128(2)",
"Sc(1)–O(7i)",
"2.064(2)"
],
[
"Sc(1)–O(5)",
"2.186(2)",
"Sc(1)⋯Sc(1i)",
"3.296(1)"
],
[
"",
"",
"",
""
],
[
"C(1)–C(2)",
"1.511(4)",
"C(3)–C(4)",
"1.488(4)"
],
[
"C–O",
"1.431(3)–1.435(3)",
"",
""
],
[
"",
"",
"",
""
],
[
"O(1)–Sc(1)–O(2)",
"55.23(6)",
"O(7)–Sc(1)–O(7i)",
"73.54(7)"
],
[
"Sc(1)–O(7)–Sc(1i)",
"106.46(7)",
"",
""
]
],
"tde_table": [
[
"2.366(2)",
[
"Sc(1)–O(2)"
],
[
"2.261(2)"
]
],
[
"Sc(1)–O(7)",
[
"Sc(1)–O(2)"
],
[
"Sc(1)–O(6)"
]
],
[
"2.050(2)",
[
"Sc(1)–O(2)"
],
[
"2.101(2)"
]
],
[
"2.128(2)",
[
"Sc(1)–O(4)"
],
[
"2.261(2)"
]
],
[
"Sc(1)–O(7i)",
[
"Sc(1)–O(4)"
],
[
"Sc(1)–O(6)"
]
],
[
"2.064(2)",
[
"Sc(1)–O(4)"
],
[
"2.101(2)"
]
],
[
"2.186(2)",
[
"Sc(1)–O(5)"
],
[
"2.261(2)"
]
],
[
"Sc(1)⋯Sc(1i)",
[
"Sc(1)–O(5)"
],
[
"Sc(1)–O(6)"
]
],
[
"3.296(1)",
[
"Sc(1)–O(5)"
],
[
"2.101(2)"
]
],
[
"1.511(4)",
[
"C(1)–C(2)"
],
[
"2.261(2)"
]
],
[
"C(3)–C(4)",
[
"C(1)–C(2)"
],
[
"Sc(1)–O(6)"
]
],
[
"1.488(4)",
[
"C(1)–C(2)"
],
[
"2.101(2)"
]
],
[
"1.431(3)–1.435(3)",
[
"C–O"
],
[
"2.261(2)"
]
],
[
"NoValue",
[
"C–O"
],
[
"Sc(1)–O(6)"
]
],
[
"NoValue",
[
"C–O"
],
[
"2.101(2)"
]
],
[
"55.23(6)",
[
"O(1)–Sc(1)–O(2)"
],
[
"2.261(2)"
]
],
[
"O(7)–Sc(1)–O(7i)",
[
"O(1)–Sc(1)–O(2)"
],
[
"Sc(1)–O(6)"
]
],
[
"73.54(7)",
[
"O(1)–Sc(1)–O(2)"
],
[
"2.101(2)"
]
]
]
},
{
"caption": "Table 7 Selected bond lengths (Å) and angles (°) for [Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3",
"heading": 0,
"tde_raw_table": [
[
"Sc(1)–O(1)",
"2.346(2)",
"Sc(2)–O(9)",
"2.089(2)"
],
[
"Sc(1)–O(2)",
"2.345(2)",
"Sc(2)–O(10)",
"2.033(2)"
],
[
"Sc(1)–O(4)",
"2.298(3)",
"Sc(2)–O(11)",
"2.155(3)"
],
[
"Sc(1)–O(5)",
"2.337(2)",
"Sc(2)–O(12)",
"2.174(2)"
],
[
"Sc(1)–O(7)",
"2.170(2)",
"Sc(2)–O(13)",
"2.352(2)"
],
[
"Sc(1)–O(8)",
"2.153(3)",
"Sc(2)–O(14)",
"2.291(2)"
],
[
"Sc(1)–O(9)",
"2.039(2)",
"Sc(2)–O(16)",
"2.341(2)"
],
[
"Sc(1)–O(10)",
"2.087(2)",
"Sc(2)–O(17)",
"2.355(2)"
],
[
"",
"",
"",
""
],
[
"Sc(1)⋯Sc(2)",
"3.324(1)",
"",
""
],
[
"",
"",
"",
""
],
[
"Na(1)–O(19)",
"2.465(3)",
"Na(1)–O(23)",
"2.499(3)"
],
[
"Na(1)–O(20)",
"2.490(3)",
"Na(1)–O(24)",
"2.449(3)"
],
[
"Na(1)–O(21)",
"2.503(3)",
"Na(1)–O(25)",
"2.449(3)"
],
[
"Na(1)–O(22)",
"2.431(3)",
"Na(1)–O(26)",
"2.475(3)"
],
[
"",
"",
"",
""
],
[
"C–O",
"1.416(4)–1.436(4)",
"C–C",
"1.502(5)–1.518(5)"
],
[
"",
"",
"",
""
],
[
"O(1)–Sc(1)–O(2)",
"54.38(9)",
"O(13)–Sc(2)–O(14)",
"54.89(9)"
],
[
"O(4)–Sc(1)–O(5)",
"55.02(9)",
"O(16)–Sc(2)–O(17)",
"54.28(9)"
],
[
"O(9)–Sc(1)–O(10)",
"72.52(9)",
"O(9)–Sc(2)–O(10)",
"72.61(9)"
],
[
"Sc(1)–O(9)–Sc(2)",
"107.3(1)",
"Sc(1)–O(10)–Sc(2)",
"107.6(1)"
]
],
"tde_table": [
[
"2.345(2)",
[
"Sc(1)–O(2)"
],
[
"2.346(2)"
]
],
[
"Sc(2)–O(10)",
[
"Sc(1)–O(2)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.033(2)",
[
"Sc(1)–O(2)"
],
[
"2.089(2)"
]
],
[
"2.298(3)",
[
"Sc(1)–O(4)"
],
[
"2.346(2)"
]
],
[
"Sc(2)–O(11)",
[
"Sc(1)–O(4)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.155(3)",
[
"Sc(1)–O(4)"
],
[
"2.089(2)"
]
],
[
"2.337(2)",
[
"Sc(1)–O(5)"
],
[
"2.346(2)"
]
],
[
"Sc(2)–O(12)",
[
"Sc(1)–O(5)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.174(2)",
[
"Sc(1)–O(5)"
],
[
"2.089(2)"
]
],
[
"2.170(2)",
[
"Sc(1)–O(7)"
],
[
"2.346(2)"
]
],
[
"Sc(2)–O(13)",
[
"Sc(1)–O(7)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.352(2)",
[
"Sc(1)–O(7)"
],
[
"2.089(2)"
]
],
[
"2.153(3)",
[
"Sc(1)–O(8)"
],
[
"2.346(2)"
]
],
[
"Sc(2)–O(14)",
[
"Sc(1)–O(8)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.291(2)",
[
"Sc(1)–O(8)"
],
[
"2.089(2)"
]
],
[
"2.039(2)",
[
"Sc(1)–O(9)"
],
[
"2.346(2)"
]
],
[
"Sc(2)–O(16)",
[
"Sc(1)–O(9)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.341(2)",
[
"Sc(1)–O(9)"
],
[
"2.089(2)"
]
],
[
"2.087(2)",
[
"Sc(1)–O(10)"
],
[
"2.346(2)"
]
],
[
"Sc(2)–O(17)",
[
"Sc(1)–O(10)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.355(2)",
[
"Sc(1)–O(10)"
],
[
"2.089(2)"
]
],
[
"3.324(1)",
[
"Sc(1)⋯Sc(2)"
],
[
"2.346(2)"
]
],
[
"NoValue",
[
"Sc(1)⋯Sc(2)"
],
[
"Sc(2)–O(9)"
]
],
[
"NoValue",
[
"Sc(1)⋯Sc(2)"
],
[
"2.089(2)"
]
],
[
"2.465(3)",
[
"Na(1)–O(19)"
],
[
"2.346(2)"
]
],
[
"Na(1)–O(23)",
[
"Na(1)–O(19)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.499(3)",
[
"Na(1)–O(19)"
],
[
"2.089(2)"
]
],
[
"2.490(3)",
[
"Na(1)–O(20)"
],
[
"2.346(2)"
]
],
[
"Na(1)–O(24)",
[
"Na(1)–O(20)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.449(3)",
[
"Na(1)–O(20)"
],
[
"2.089(2)"
]
],
[
"2.503(3)",
[
"Na(1)–O(21)"
],
[
"2.346(2)"
]
],
[
"Na(1)–O(25)",
[
"Na(1)–O(21)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.449(3)",
[
"Na(1)–O(21)"
],
[
"2.089(2)"
]
],
[
"2.431(3)",
[
"Na(1)–O(22)"
],
[
"2.346(2)"
]
],
[
"Na(1)–O(26)",
[
"Na(1)–O(22)"
],
[
"Sc(2)–O(9)"
]
],
[
"2.475(3)",
[
"Na(1)–O(22)"
],
[
"2.089(2)"
]
],
[
"1.416(4)–1.436(4)",
[
"C–O"
],
[
"2.346(2)"
]
],
[
"C–C",
[
"C–O"
],
[
"Sc(2)–O(9)"
]
],
[
"1.502(5)–1.518(5)",
[
"C–O"
],
[
"2.089(2)"
]
],
[
"54.38(9)",
[
"O(1)–Sc(1)–O(2)"
],
[
"2.346(2)"
]
],
[
"O(13)–Sc(2)–O(14)",
[
"O(1)–Sc(1)–O(2)"
],
[
"Sc(2)–O(9)"
]
],
[
"54.89(9)",
[
"O(1)–Sc(1)–O(2)"
],
[
"2.089(2)"
]
],
[
"55.02(9)",
[
"O(4)–Sc(1)–O(5)"
],
[
"2.346(2)"
]
],
[
"O(16)–Sc(2)–O(17)",
[
"O(4)–Sc(1)–O(5)"
],
[
"Sc(2)–O(9)"
]
],
[
"54.28(9)",
[
"O(4)–Sc(1)–O(5)"
],
[
"2.089(2)"
]
],
[
"72.52(9)",
[
"O(9)–Sc(1)–O(10)"
],
[
"2.346(2)"
]
],
[
"O(9)–Sc(2)–O(10)",
[
"O(9)–Sc(1)–O(10)"
],
[
"Sc(2)–O(9)"
]
],
[
"72.61(9)",
[
"O(9)–Sc(1)–O(10)"
],
[
"2.089(2)"
]
],
[
"107.3(1)",
[
"Sc(1)–O(9)–Sc(2)"
],
[
"2.346(2)"
]
],
[
"Sc(1)–O(10)–Sc(2)",
[
"Sc(1)–O(9)–Sc(2)"
],
[
"Sc(2)–O(9)"
]
],
[
"107.6(1)",
[
"Sc(1)–O(9)–Sc(2)"
],
[
"2.089(2)"
]
]
]
}
]
}
]