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Information card for entry 2225571
Preview
Coordinates | 2225571.cif |
---|---|
Structure factors | 2225571.hkl |
Original IUCr paper | HTML |
Chemical name | <i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-bis(3,5-dimethyl-1<i>H</i>- pyrazol-4-yl) selenide-κ^2^<i>N</i>^2^:<i>N</i>^2'^]] dichloride monohydrate] |
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Formula | C20 H32 Cl2 Cu N8 O2 Se2 |
Calculated formula | C20 H32 Cl2 Cu N8 O2 Se2 |
SMILES | [Cu]1([OH2])([n]2[nH]c(c([Se]c3c([n]([nH]c3C)[Cu]([OH2])[n]3[nH]c(c([Se]c4c([n]1[nH]c4C)C)c3C)C)C)c2C)C)([n]1[nH]c(c([Se]c2c(n[nH]c2C)C)c1C)C)[n]1[nH]c(c([Se]c2c(n[nH]c2C)C)c1C)C.O.O.[Cl-].[Cl-].[Cl-].[Cl-] |
Title of publication | <i>catena</i>-Poly[[[aquacopper(II)]-bis[μ-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl) selenide-κ^2^<i>N</i>^2^:<i>N</i>^2'^]] dichloride monohydrate] |
Authors of publication | Seredyuk, Maksym; Moroz, Yurii S.; Znovjyak, Kateryna O.; Pavlenko, Vadim A.; Fritsky, Igor O. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 4 |
Pages of publication | m363 |
a | 11.332 ± 0.001 Å |
b | 13.229 ± 0.002 Å |
c | 18.786 ± 0.001 Å |
α | 90° |
β | 92.45 ± 0.03° |
γ | 90° |
Cell volume | 2813.7 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0285 |
Residual factor for significantly intense reflections | 0.0259 |
Weighted residual factors for significantly intense reflections | 0.0707 |
Weighted residual factors for all reflections included in the refinement | 0.072 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2225571.html
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