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Information card for entry 4309631
Preview
Coordinates | 4309631.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H80 B4 Fe4 Mn2 N40 O14 |
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Calculated formula | C56 H80 B4 Fe4 Mn2 N40 O14 |
SMILES | c1ccn2[n]1[Fe]1([n]3cccn3[BH]2n2ccc[n]12)(C#[N][Mn]1([OH2])([OH2])([N]#C[Fe]23(C#N)([n]4cccn4[BH](n4ccc[n]24)n2ccc[n]32)C#[N][Mn]([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 | 13.594 ± 0.002 Å |
b | 14.505 ± 0.003 Å |
c | 22.493 ± 0.004 Å |
α | 90° |
β | 105.49 ± 0.02° |
γ | 90° |
Cell volume | 4274.1 ± 1.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.07 |
Residual factor for significantly intense reflections | 0.0535 |
Weighted residual factors for significantly intense reflections | 0.1409 |
Weighted residual factors for all reflections included in the refinement | 0.1518 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
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. |
4309631.cif |
120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309631.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309631.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). |
4309631.cif |
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