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Information card for entry 4338582
Preview
| Coordinates | 4338582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C144 H136 B6 Co2 Fe6 N54 Na2 O20 |
|---|---|
| Calculated formula | C144 H136 B6 Co2 Fe6 N54 Na2 O20 |
| SMILES | [BH]12n3[n](cc4ccccc34)[Fe](C#N)(C#[N][Co]([OH2])([N]#C[Fe]34([n]5n(c6ccccc6c5)[BH](n5[n]3cc3c5cccc3)n3[n]4cc4c3cccc4)(C#N)C#N)[N]#C[Fe]34(C#N)([n]5cc6ccccc6n5[BH](n5c6c(c[n]35)cccc6)n3c5ccccc5c[n]43)C#N)(C#N)([n]3n1c1c(c3)cccc1)[n]1n2c2ccccc2c1.[Na+].O.O.O.O.O.O.O.O.O |
| Title of publication | A Family of Polynuclear Clusters Containing Cyano-Bridged T-Shaped Fe^III^~3~M^II^ (M = Cu, Co, Mn) Metal Cores: Syntheses, Structures, and Magnetic Properties |
| Authors of publication | Gu, Zhi-Guo; Xu, Yi-Fan; Kang, Ling-Chen; Li, Yi-Zhi; Zuo, Jing-Lin; You, Xiao-Zeng |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5073 - 5080 |
| a | 13.9608 ± 0.0016 Å |
| b | 27.014 ± 0.003 Å |
| c | 27.227 ± 0.003 Å |
| α | 90° |
| β | 120.447 ± 0.005° |
| γ | 90° |
| Cell volume | 8852.3 ± 1.8 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.1025 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338582.cif |
| 210033 | 2018-08-22 | cif/4/ Updating bibliography in entries 4302277-4302282, 4338581-4338586. Marking entries 4302277-4302282 as duplicates of entries 4338581-4338586. |
4338582.cif |
| 179488 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/85. |
4338582.cif |
| 114759 | 2014-05-29 | cif/ Adding structures of 4338581, 4338582, 4338583, 4338584, 4338585, 4338586 via cif-deposit CGI script. |
4338582.cif |
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Users of the data should acknowledge the original authors of the
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