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Information card for entry 8102786
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| Coordinates | 8102786.cif |
|---|
| Common name | [μ-12,25-Dimethyl-3,8,16,21-tetraaza- tricyclo[21.3.1.1^10,14^]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-\ diolato-κ^4^N^3^,N^8^,O^27^,O^28^:κ^4^N^16^,N^21^,O^27^,O^28^]-\ dicopper(II)-nicotinicacid- methanol-water(2:1:5.5) |
|---|---|
| Chemical name | [μ-12,25-Dimethyl-3,8,16,21-tetraaza- tricyclo[21.3.1.1^10,14^]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-\ diolato-κ^4^N^3^,N^8^,O^27^,O^28^:κ^4^N^16^,N^21^,O^27^,O^28^]-\ dicopper(II)-nicotinicacid- methanol-water(2:1:5.5) |
| Formula | C39 H56 Cu2 N6 O12.5 |
| Calculated formula | C39 H56 Cu2 N6 O12.5 |
| Title of publication | Crystal structure of diaqua[m-12,25-dimethyl-3,8,16,21-tetraazatricyclo[21.3.1.110,14]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-diolato-k4N3,N8,O27,O28:k4N16,N21,O27,O28]dicopper(II) bisnicotinate — methanol — water (1:1:3.5), [Cu2(H2O)2(C26H38N4O2)][C6H4NO2]2 · CH3OH · 3.5H2O |
| Authors of publication | Wei-Jie Gong; Ying-Ying Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 441 |
| a | 8.3996 ± 0.0003 Å |
| b | 14.0927 ± 0.0004 Å |
| c | 18.2568 ± 0.0006 Å |
| α | 93.517 ± 0.003° |
| β | 97.787 ± 0.003° |
| γ | 98.029 ± 0.003° |
| Cell volume | 2113.09 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102786.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102786.cif |
| 13525 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102786 via cif-deposit CGI script. |
8102786.cif |
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