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Information card for entry 2023242
Preview
Coordinates | 2023242.cif |
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Original IUCr paper | HTML |
Chemical name | Poly[[μ-aqua-aquabis(μ~3~-carbamoylcyanonitrosomethanido)barium] monohydrate] |
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Formula | C6 H10 Ba N6 O7 |
Calculated formula | C6 H10 Ba N6 O7 |
Title of publication | Three-dimensional alkaline earth metal–organic framework poly[[μ-aqua-aquabis(μ3-carbamoylcyanonitrosomethanido)barium] monohydrate] and its thermal decomposition |
Authors of publication | Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Ponomarova, Vira V.; Lysenko, Andrey B.; Krautscheid, Harald |
Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
Year of publication | 2024 |
Journal volume | 80 |
Journal issue | 9 |
Pages of publication | 986 - 992 |
a | 13.6667 ± 0.0017 Å |
b | 4.4102 ± 0.0007 Å |
c | 11.2816 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 679.97 ± 0.16 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 31 |
Hermann-Mauguin space group symbol | P m n 21 |
Hall space group symbol | P 2ac -2 |
Residual factor for all reflections | 0.0171 |
Residual factor for significantly intense reflections | 0.0169 |
Weighted residual factors for significantly intense reflections | 0.0428 |
Weighted residual factors for all reflections included in the refinement | 0.0429 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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294311 (current) | 2024-08-31 | cif/ Adding structures of 2023242 via cif-deposit CGI script. |
2023242.cif |
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