Crystallography Open Database

Information card for entry 4310407

Preview

Coordinates	4310407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H57 Cl F12 Fe2 N8 O3 P
Calculated formula	C63.687 H42.061 Cl0.313 F12 Fe2 N8 O2.687 P
Title of publication	Synthesis and Spectroscopy of μ-Oxo (O2-)-Bridged Heme/Non-heme Diiron Complexes: Models for the Active Site of Nitric Oxide Reductase
Authors of publication	Ian M. Wasser; Constantinus F. Martens; Claudio N. Verani; Eva Rentschler; Hong-wei Huang; Pierre Moënne-Loccoz; Lev N. Zakharov; Arnold L. Rheingold; Kenneth D. Karlin
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	651 - 662
a	13.185 ± 0.003 Å
b	14.59 ± 0.003 Å
c	16.885 ± 0.004 Å
α	104.219 ± 0.004°
β	91.572 ± 0.004°
γ	107.907 ± 0.004°
Cell volume	2977.4 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1406
Residual factor for significantly intense reflections	0.1007
Weighted residual factors for significantly intense reflections	0.2337
Weighted residual factors for all reflections included in the refinement	0.2526
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179143 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/04.	4310407.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310407.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310407.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310407.cif
1895	2010-11-07	../uploads/cif-deposit/cod/cif Adding structures of 4310407 via cif-deposit CGI script.	4310407.cif