Crystallography Open Database

Information card for entry 4336768

Preview

Coordinates	4336768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H84 Br Cu7 O12 P6 Se12
Calculated formula	C36 H84 Br Cu7 O12 P6 Se12
Title of publication	Anion Encapsulation and Geometric Changes in Hepta- and Hexanuclear Copper(I) Dichalcogeno Clusters: A Theoretical and Experimental Investigation
Authors of publication	Camille Latouche; Samia Kahlal; Yan-Ru Lin; Jian-Hong Liao; Eric Furet; C. W. Liu; Jean-Yves Saillard
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13253 - 13262
a	22.467 ± 0.005 Å
b	22.467 ± 0.005 Å
c	12.533 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5479 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
179470 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67.	4336768.cif
102785	2014-02-22	cif/ Adding structures of 4336768 via cif-deposit CGI script.	4336768.cif