Crystallography Open Database

Information card for entry 4311250

Preview

Coordinates	4311250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H63 Br Cu8 F6 O13.5 P7 Se12
Calculated formula	C24 H60 Br Cu8 F6 O13.5 P7 Se12
SMILES	O.O.CCOP1(=[Se]2[Cu]34[Se]5=P(OCC)(OCC)[Se]6[Cu]78[Se]9[Cu]%10%11[Se]%12[Cu]%13%14[Se](=P9(OCC)OCC)[Cu]26[Br]2648%11%14[Cu]45[Se]7=P(OCC)(OCC)[Se]%10[Cu]52[Se]4P(=[Se]3[Cu]6([Se]1%13)[Se]5=P%12(OCC)OCC)(OCC)OCC)OCC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A Nonacoordinated Bridging Selenide in a Tricapped Trigonal Prismatic Geometry Identified in Undecanuclear Copper Clusters: Syntheses, Structures, and DFT Calculations
Authors of publication	C. W. Liu; Chiu-Mine Hung; Bidyut Kumar Santra; Yi-Hua Chu; Ju-Chun Wang; Zhenyang Lin
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4306 - 4314
a	17.752 ± 0.004 Å
b	17.752 ± 0.004 Å
c	72.63 ± 0.02 Å
α	90°
β	90°
γ	120°
Cell volume	19822 ± 8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	8
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.136
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1962
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4311250.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311250.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311250.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.	4311250.cif
2745	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311250 via cif-deposit CGI script.	4311250.cif