Crystallography Open Database

Information card for entry 4064982

Preview

Coordinates	4064982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60.75 H39.5 Cl1.5 Fe5 Ni O12 P2 S4 Se2
Calculated formula	C60.75 H39.5 Cl1.5 Fe5 Ni O12 P2 S4 Se2
Title of publication	Synthetic and Structural Characterization of Linear and Macrocyclic Ni/Fe/E (E = S, Se) Cluster Complexes
Authors of publication	Li, Ling; Song, Li-Cheng; Wang, Miao-Miao; Li, Qian-Li; Song, Hai-Bin
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	18
Pages of publication	4899
a	17.576 ± 0.002 Å
b	20.999 ± 0.002 Å
c	21.506 ± 0.003 Å
α	65.113 ± 0.003°
β	89.188 ± 0.007°
γ	84.136 ± 0.007°
Cell volume	7159 ± 1.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4064982.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064982.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064982.cif
33122	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064979, 4064980, 4064981, 4064982, 4064983, 4064984, 4064985 via cif-deposit CGI script.	4064982.cif