Crystallography Open Database

Information card for entry 7000725

Preview

Coordinates	7000725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 Cl2 Mo N5 P S5
Calculated formula	C42 H44 Cl2 Mo N5 P S5
Title of publication	Necessity of fine tuning in Mo(iv) bis(dithiolene) complexes to warrant nitrate reduction
Authors of publication	Majumdar, Amit; Pal, Kuntal; Sarkar, Sabyasachi
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	11
Pages of publication	1927 - 1938
a	11.086 ± 0.005 Å
b	11.646 ± 0.005 Å
c	18.305 ± 0.005 Å
α	100.126 ± 0.005°
β	101.684 ± 0.005°
γ	97.983 ± 0.005°
Cell volume	2240.7 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1154
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.2109
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
179685 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/07.	7000725.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000725.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000725.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000725.cif