Crystallography Open Database

Information card for entry 4304844

Preview

Coordinates	4304844.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Et4N][Mo(PPh3)(I)(mnt)2].CH2Cl2
Chemical name	Tetraethylammonium bis(1,2-dicyanoethylenedithiolato) iodo triphenylphosphinato molybdate (IV)
Formula	C35 H37 Cl2 I Mo N5 P S4
Calculated formula	C35 H37 Cl2 I Mo N5 P S4
Title of publication	Selectivity of Thiolate Ligand and Preference of Substrate in Model Reactions of Dissimilatory Nitrate Reductase
Authors of publication	Amit Majumdar; Kuntal Pal; Sabyasachi Sarkar
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	3393 - 3401
a	13.616 ± 0.005 Å
b	15.386 ± 0.005 Å
c	18.9 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3959 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179086 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/48.	4304844.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304844.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304844.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.	4304844.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304844.cif