Crystallography Open Database

Information card for entry 1512753

Preview

Coordinates	1512753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H32 Mo O2 P2 S2
Calculated formula	C38 H28 Mo O2 P2 S2
SMILES	[Mo]12([P](c3c(S2)cccc3)(c2ccccc2)c2ccccc2)(Sc2c([P]1(c1ccccc1)c1ccccc1)cccc2)(C#[O])C#[O]
Title of publication	Phosphinoarylthiolato molybdenum and iron complexes [M{(SC6H4-2-PPh2)-k2S,P}2(CO)2] (M = Mo, Fe): Analogous composition - Different structure
Authors of publication	Ana-Maria Valean; Santiago Gomez-Ruiz; Alexandru Lupan; Radu Silaghi-Dumitrescu; Luminita Silaghi-Dumitrescu; Evamarie Hey-Hawkins
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	289 - 294
a	11.062 ± 0.005 Å
b	13.024 ± 0.005 Å
c	13.025 ± 0.005 Å
α	98.31 ± 0.005°
β	95.226 ± 0.005°
γ	95.226 ± 0.005°
Cell volume	1838.7 ± 1.3 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	0.924
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512753.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512753.cif
90829	2013-11-19	cif/ Adding structures of 1512753 via cif-deposit CGI script.	1512753.cif