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Information card for entry 2022390
Preview
Coordinates | 2022390.cif |
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Structure factors | 2022390.hkl |
Original IUCr paper | HTML |
Chemical name | Aquachloridobis[3,5-dimethyl-1-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-pyrazole-κ<i>N</i>^2^]nickel(II) chloride monohydrate |
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Formula | C20 H26 Cl2 N6 Ni O2 |
Calculated formula | C20 H26 Cl2 N6 Ni O2 |
Title of publication | Zinc(II) and nickel(II) complexes of 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole: relationship between fluorescence and crystal packing |
Authors of publication | Małecka, Magdalena; Kusz, Joachim; Mayer, Peter; Sobiesiak, Marta; Budzisz, Elzbieta |
Journal of publication | Acta Crystallographica Section C Structural Chemistry |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 7 |
a | 12.2306 ± 0.0011 Å |
b | 13.2638 ± 0.001 Å |
c | 14.056 ± 0.0014 Å |
α | 90° |
β | 100.981 ± 0.008° |
γ | 90° |
Cell volume | 2238.5 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0893 |
Residual factor for significantly intense reflections | 0.0522 |
Weighted residual factors for significantly intense reflections | 0.0923 |
Weighted residual factors for all reflections included in the refinement | 0.1085 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
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266253 (current) | 2021-06-08 | cif/ hkl/ Adding structures of 2022389, 2022390 via cif-deposit CGI script. |
2022390.cif 2022390.hkl |
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Users of the data should acknowledge the original authors of the
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