Crystallography Open Database

Information card for entry 7012977

Preview

Coordinates	7012977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H60 Fe2 O14 P4 S4
Calculated formula	C76 H60 Fe2 O14 P4 S4
Title of publication	The dimerisation of carbon disulfide on Fe centres. Some new tetrathiolene complexes of iron
Authors of publication	Cromhout, Natalie L.; Manning, Anthony R.; McAdam, C. John; Palmer, Anthony J.; Rieger, Anne L.; Rieger, Philip H.; Robinson, Brian H.; Simpson, Jim
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	11
Pages of publication	2224
a	10.609 ± 0.006 Å
b	11.223 ± 0.006 Å
c	16.205 ± 0.009 Å
α	91.665 ± 0.007°
β	92.351 ± 0.008°
γ	113.701 ± 0.007°
Cell volume	1763 ± 1.7 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 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	0.1047
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	0.925
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7012977.cif
179833	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/29.	7012977.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012977.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012977.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012977.cif