Crystallography Open Database

Information card for entry 4310717

Preview

Coordinates	4310717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 Cl3 Cs7 Mo4 N12 Na4 Se4
Calculated formula	C12 Cl3.013 Cs7 Mo4 N12 Na4 Se4
SMILES	C(#N)[Mo]12(C#N)(C#N)[Se]([Mo]34(C#N)(C#N)C#N)[Mo]5(C#N)(C#N)(C#N)[Se]1[Mo](C#N)(C#N)(C#N)([Se]23)[Se]45.[Na+].[Cs+].[Cs+].[Cl-].[Cs+].[Cs+].[Na+].[Cl-].[Cs+].[Cl-].[Cs+].[Cs+].[Na+].[Na+]
Title of publication	Cyanide-Melt Synthesis of Reduced Molybdenum Selenide Clusters
Authors of publication	Carmela Magliocchi; Xiaobing Xie; Timothy Hughbanks
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1902 - 1911
a	11.5386 ± 0.001 Å
b	11.5386 ± 0.001 Å
c	28.264 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3258.9 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	160
Hermann-Mauguin space group symbol	R 3 m :H
Hall space group symbol	R 3 -2"
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
179146 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/07.	4310717.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310717.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310717.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310717.cif
2206	2010-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4310717 via cif-deposit CGI script.	4310717.cif