Crystallography Open Database

Information card for entry 4312093

4312092 << 4312093 >> 4312094

Preview

Coordinates	4312093.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(t-butylisocyanide)2Fe(OEOP)].PF6
Formula	C45 H61 F6 Fe N6 O P
Calculated formula	C45 H61 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	16.848 ± 0.003 Å
b	17.691 ± 0.004 Å
c	18.896 ± 0.004 Å
α	74.64 ± 0.03°
β	85.91 ± 0.03°
γ	62.41 ± 0.03°
Cell volume	4805 ± 2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1924
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.2483
Weighted residual factors for all reflections included in the refinement	0.3197
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
179159 (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 4/31/20.	4312093.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312093.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312093.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.	4312093.cif
3598	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312093 via cif-deposit CGI script.	4312093.cif