Crystallography Open Database

Information card for entry 2232287

Preview

Coordinates	2232287.cif
Structure factors	2232287.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>- [(diphenylphosphoryl)diphenylphosphane-1κ<i>P</i>]-μ-ethane-1,2-dithiolato- 1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-diiron(I)(<i>Fe</i>—<i>Fe</i>)
Formula	C31 H24 Fe2 O6 P2 S2
Calculated formula	C31 H24 Fe2 O6 P2 S2
SMILES	[Fe]12([Fe]3([P](P(=O)(c4ccccc4)c4ccccc4)(c4ccccc4)c4ccccc4)([S]1CC[S]23)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-[(diphenylphosphoryl)diphenylphosphane-1κ<i>P</i>]-μ-ethane-1,2-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'-diiron(I)(<i>Fe{—</i>Fe})
Authors of publication	Liu, Xu-Feng; Yu, Xiao-Yong
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	m1552
a	13.865 ± 0.004 Å
b	15.398 ± 0.004 Å
c	14.459 ± 0.005 Å
α	90°
β	98.357 ± 0.004°
γ	90°
Cell volume	3054.1 ± 1.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181244 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/22.	2232287.cif 2232287.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2232287.cif 2232287.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232287.cif 2232287.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2232287.cif 2232287.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232287.cif 2232287.hkl
30942	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2232287 via cif-deposit CGI script.	2232287.cif