Crystallography Open Database

Information card for entry 2232492

Preview

Coordinates	2232492.cif
Structure factors	2232492.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[1,2-Bis(diphenylphosphanyl)ethane-2κ^2^<i>P</i>,<i>P</i>']tetracarbonyl- 1κ^3^<i>C</i>,2κ<i>C</i>-(μ-3-cyclopentyl-2-azapropane-1,3-dithiolato- 1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')diiron(II)(<i>Fe</i>—<i>Fe</i>)
Formula	C37 H37 Fe2 N O4 P2 S2
Calculated formula	C37 H37 Fe2 N O4 P2 S2
SMILES	[Fe]123([Fe]4([S]1CN(C[S]24)C1CCCC1)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1)C#[O]
Title of publication	[1,2-Bis(diphenylphosphanyl)ethane-2κ^2^<i>P</i>,<i>P</i>']tetracarbonyl-1κ^3^<i>C</i>,2κ<i>C</i>-(μ-2-cyclopentyl-2-azapropane-1,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>')diiron(II)(<i>Fe</i>—<i>Fe</i>)
Authors of publication	Si, Youtao; Chen, Hui; Chen, ChangNeng
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	m1500 - m1501
a	11.763 ± 0.01 Å
b	12.402 ± 0.012 Å
c	13.284 ± 0.013 Å
α	84.66 ± 0.03°
β	78.19 ± 0.03°
γ	76.33 ± 0.03°
Cell volume	1841 ± 3 Å³
Cell temperature	294.15 K
Ambient diffraction temperature	294 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	0.125
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.2086
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
181246 (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 2/23/24.	2232492.cif 2232492.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.	2232492.cif 2232492.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232492.cif 2232492.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.	2232492.cif 2232492.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232492.cif 2232492.hkl
31164	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2232492 via cif-deposit CGI script.	2232492.cif