Crystallography Open Database

Information card for entry 4305915

Preview

Coordinates	4305915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H49 Cl2 Mo N O P2 S7
Calculated formula	C57 H48 Cl2 Mo N O P2 S7
SMILES	[Mo]12(=S)(SSSS1)Sc1c(S2)c(Cl)ccc1Cl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=CN(C)C
Title of publication	A New Class of Sulfido/Oxo(dithiolene)-Molybdenum(IV) Complexes Derived from Sulfido/Oxo-Bis(tetrasulfido)molybdenum(IV) Anions
Authors of publication	Hideki Sugimoto; Koichiro Suyama; Kunihisa Sugimoto; Hiroyuki Miyake; Isao Takahashi; Shun Hirota; Shinobu Itoh
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	10150 - 10157
a	10.421 ± 0.0013 Å
b	13.5187 ± 0.0015 Å
c	20.424 ± 0.003 Å
α	80.555 ± 0.007°
β	88.458 ± 0.007°
γ	75.768 ± 0.006°
Cell volume	2750.9 ± 0.6 Å³
Cell temperature	113.1 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 significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.1729
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4305915.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305915.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305915.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305915.cif