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 |