Crystallography Open Database

Information card for entry 4323599

Preview

Coordinates	4323599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H68 Cl2 Fe2 N12 O9
Calculated formula	C62 H68 Cl2 Fe2 N12 O9
SMILES	[Fe]123(O[Fe]45([O]=C(O1)C1(C)C[C@]6(C(=O)N(C(=O)[C@](C)(C6)C1)c1cc(N6C(=O)[C@]7(C)CC(C(=[O]2)O4)(C)C[C@@](C6=O)(C)C7)c(cc1C)C)C)(N=N#N)[n]1ccccc1c1[n]5cccc1)(N=N#N)[n]1ccccc1c1[n]3cccc1.ClCCl.c1(cc(cc(c1)C)C)C
Title of publication	(μ-Oxo)bis(μ-carboxylato)bis(2,2'-bipyridyl)bis(X)diiron(III) Complexes, X = NCS-, NCSe-, and N3-: Synthetic Models of Pseudohalide Derivatives of Carboxylate-Bridged Diiron Proteins
Authors of publication	Tadashi J. Mizoguchi; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	4526 - 4533
a	12.1645 ± 0.0002 Å
b	14.9196 ± 0.0003 Å
c	18.069 ± 0.0003 Å
α	79.688 ± 0.001°
β	78.611 ± 0.001°
γ	83.453 ± 0.001°
Cell volume	3152.3 ± 0.1 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for all reflections	0.1114
Weighted residual factors for significantly intense reflections	0.0999
Goodness-of-fit parameter for all reflections	1.047
Goodness-of-fit parameter for significantly intense reflections	1.113
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179338 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/35.	4323599.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4323599.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323599.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323599.cif
23847	2011-08-11	../uploads/cif-deposit/cod/cif Adding structures of 4323599 via cif-deposit CGI script.	4323599.cif