Online Demo Results

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[ScCl(MeCN)(15-crown-5)][SbCl6]2·MeCN
Specifier Space group
Extraction Method AutoTableParser
Specifier Updated False
Specifier Crystal system
System Orthorhombic
Symbol Pbca
Specifier Space group
Specifier Space group
Value 8.0
Raw Value 8
Specifier Z
Value 4064.0
Raw Value 4064
Specifier F(000)
Value 1051.68
Raw Value 1051.68
Specifier M
[ScCl2(18-crown-6)][FeCl4]
Specifier Space group
Extraction Method AutoTableParser
Specifier Updated False
Specifier Crystal system
System Orthorhombic
Symbol Pna21
Specifier Space group
Specifier Space group
Value 8.0
Raw Value 8
Specifier Z
Value 2344.0
Raw Value 2344
Specifier F(000)
Value 577.82
Raw Value 577.82
Specifier M
[ScCl3(H2O)3]·18-crown-6
Specifier Space group
Extraction Method AutoTableParser
Specifier Updated False
Specifier Crystal system
System Orthorhombic
Symbol Pbcn
Specifier Space group
Specifier Space group
Value 4.0
Raw Value 4
Specifier Z
Value 984.0
Raw Value 984
Specifier F(000)
Value 469.67
Raw Value 469.67
Specifier M
[Sc2(NO3)4(H2O)4(OH)2][Na(12-crown-4)2](NO3)·(H2O)3
Specifier Space group
Extraction Method AutoTableParser
Specifier Updated False
Specifier Crystal system
System Triclinic
Symbol P1̄
Specifier Space group
Specifier Space group
Value 2.0
Raw Value 2
Specifier Z
Value 976.0
Raw Value 976
Specifier F(000)
Value 935.5
Raw Value 935.50
Specifier M
[Sc2(NO3)2(H2O)6(OH)2](NO3)2·12-crown-4
Specifier Space group
Extraction Method AutoTableParser
Specifier Updated False
Specifier Crystal system
System Triclinic
Symbol P1̄
Specifier Space group
Specifier Space group
Value 1.0
Raw Value 1
Specifier Z
Value 340.0
Raw Value 340
Specifier F(000)
Value 656.28
Raw Value 656.28
Specifier M
[Sc(NO3)3(H2O)2]·(12-crown-4)2
Specifier Space group
Extraction Method AutoTableParser
Specifier Updated False
Specifier Crystal system
System Orthorhombic
Symbol P21212
Specifier Space group
Specifier Space group
Value 2.0
Raw Value 2
Specifier Z
Value 652.0
Raw Value 652
Specifier F(000)
Value 619.44
Raw Value 619.44
Specifier M
Table-standardization powered by TableDataExtractor, view originals here
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
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)
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)
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)
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)
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)
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)
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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
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