Crystallography Open Database

Information card for entry 4064985

Preview

Coordinates	4064985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H38 Cl2 Fe4 Ni O12 P2 S4 Se3
Calculated formula	C46.999 H37.998 Cl1.998 Fe4 Ni O12 P2 S4 Se3
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	12.864 ± 0.0014 Å
b	13.713 ± 0.0015 Å
c	17.308 ± 0.003 Å
α	73.476 ± 0.01°
β	75.076 ± 0.01°
γ	87.861 ± 0.014°
Cell volume	2826.2 ± 0.7 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	0.09
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
178543 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/49.	4064985.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064985.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064985.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.	4064985.cif