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Information card for entry 4309630
Preview
| Coordinates | 4309630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H80 B4 Co2 Fe4 N40 O14 |
|---|---|
| Calculated formula | C56 H80 B4 Co2 Fe4 N40 O14 |
| SMILES | c1ccn2[n]1[Fe]1([n]3cccn3[BH]2n2ccc[n]12)(C#[N][Co]1([OH2])([OH2])([N]#C[Fe]23(C#N)([n]4cccn4[BH](n4ccc[n]24)n2ccc[n]32)C#[N][Co]([N]#C[Fe]23([n]4cccn4[BH](n4ccc[n]24)n2ccc[n]32)(C#N)C#N)([OH2])([OH2])([N]#C[Fe]23(C#[N]1)(C#N)[n]1cccn1[BH](n1ccc[n]21)n1ccc[n]31)[N]#CC)[N]#CC)(C#N)C#N.O.O.O.O.O.C(#N)C.O.O.O.O.O.C(#N)C |
| Title of publication | Cyano-Bridged Hexanuclear Fe4M2 (M = Ni, Co, Mn) Clusters: Spin-Canted Antiferromagnetic Ordering of Fe4Ni2 Cluster |
| Authors of publication | Jinkwon Kim; Sujin Han; Konstantin I. Pokhodnya; Jesse M. Migliori; Joel S. Miller |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 6983 - 6988 |
| a | 13.5122 ± 0.001 Å |
| b | 14.356 ± 0.0011 Å |
| c | 22.119 ± 0.0015 Å |
| α | 90° |
| β | 105.798 ± 0.001° |
| γ | 90° |
| Cell volume | 4128.6 ± 0.5 Å3 |
| Cell temperature | 146 ± 2 K |
| Ambient diffraction temperature | 146 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0787 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179134 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/96. |
4309630.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309630.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309630.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309630.cif |
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Users of the data should acknowledge the original authors of the
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