Crystallography Open Database

Information card for entry 1512754

Preview

Coordinates	1512754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 Fe O3 P2 S2
Calculated formula	C38 H28 Fe O2 P2 S2
SMILES	[Fe]12(Sc3c([P]1(c1ccccc1)c1ccccc1)cccc3)(Sc1c([P]2(c2ccccc2)c2ccccc2)cccc1)(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	18.889 ± 0.002 Å
b	9.8572 ± 0.0008 Å
c	21.208 ± 0.003 Å
α	90°
β	112.074 ± 0.013°
γ	90°
Cell volume	3659.3 ± 0.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512754.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512754.cif
90830	2013-11-19	cif/ Adding structures of 1512754 via cif-deposit CGI script.	1512754.cif