Crystallography Open Database

Information card for entry 4312094

4312093 << 4312094 >> 4312095

Preview

Coordinates	4312094.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(2,6-xylylisocyanide)2Fe(OEOP)]PF6.0.15CHCl3
Formula	C53.15 H61.15 Cl0.45 F6 Fe N O P
Calculated formula	C53.15 H61.15 Cl0.45 F6 Fe N6 O P
Title of publication	Oxidative Verdoheme Formation and Stabilization by Axial Isocyanide Ligation
Authors of publication	Sankar Prasad Rath; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7648 - 7655
a	20.865 ± 0.005 Å
b	10.814 ± 0.003 Å
c	27.785 ± 0.005 Å
α	90°
β	126.53 ± 0.012°
γ	90°
Cell volume	5038 ± 2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	8
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1249
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2041
Weighted residual factors for all reflections included in the refinement	0.2224
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4312094.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312094.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312094.cif
3599	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312094 via cif-deposit CGI script.	4312094.cif