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Information card for entry 2022177
Preview
Coordinates | 2022177.cif |
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Structure factors | 2022177.hkl |
Original IUCr paper | HTML |
Chemical name | Triethylazanium tetrakis(μ~2~-5-amino-1,2,3,4-tetrazolido)tetrakis(μ~3~-4-chloro-2-{[(1<i>H</i>-tetrazol-1-id-5-yl)imino]methyl}phenolato)di-μ~3~-oxido-pentairon(III) acetonitrile monosolvate monohydrate |
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Formula | C44 H45 Cl4 Fe5 N42 O7 |
Calculated formula | C44 H45 Cl4 Fe5 N42 O7 |
Title of publication | Synthesis, structure and magnetism of a new ionic pentanuclear iron cluster |
Authors of publication | Deng, Qianjun; Wang, Jiming; Li, Guangzhao; Zhang, Shuhua |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 7 |
a | 11.2862 ± 0.0003 Å |
b | 29.3083 ± 0.0008 Å |
c | 19.6024 ± 0.0006 Å |
α | 90° |
β | 98.393 ± 0.002° |
γ | 90° |
Cell volume | 6414.6 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0765 |
Residual factor for significantly intense reflections | 0.0536 |
Weighted residual factors for significantly intense reflections | 0.148 |
Weighted residual factors for all reflections included in the refinement | 0.1746 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
253553 (current) | 2020-06-30 | cif/ hkl/ Adding structures of 2022177 via cif-deposit CGI script. |
2022177.cif 2022177.hkl |
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Users of the data should acknowledge the original authors of the
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