Crystallography Open Database

Information card for entry 8102776

Preview

Coordinates	8102776.cif

Structure parameters

Chemical name	Bis(tetrabutylammonium) Oxopentathiocyanatomolybdate(V)
Formula	C38 H75 Mo N7 O1.5 S5
Calculated formula	C38 H75 Mo N7 O1.5 S5
Title of publication	Crystal structure of bis(tetrabutylammonium) oxopentathiocyanatomolybdate(V) — ethanol (1:0.5), [(C4H9)4N]2[MoO(NCS)5] · 0.5C2H5OH
Authors of publication	Jiake Chen; Pingfan Wu; Zicheng Xiao; Jian Hao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	577
a	16.282 ± 0.003 Å
b	17.261 ± 0.004 Å
c	21.234 ± 0.004 Å
α	111.27 ± 0.03°
β	112.36 ± 0.03°
γ	92.36 ± 0.03°
Cell volume	5031 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0688
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102776.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102776.cif
13515	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102776 via cif-deposit CGI script.	8102776.cif