Crystallography Open Database

Information card for entry 4329448

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Structure parameters

Formula	C69 H127 Cu7 N6 O25 S12
Calculated formula	C69 H127 Cu7 N6 O25 S12
Title of publication	Hydrido Copper Clusters Supported by Dithiocarbamates: Oxidative Hydride Removal and Neutron Diffraction Analysis of [Cu7(H){S2C(aza-15-crown-5)}6]
Authors of publication	Ping-Kuei Liao; Ching-Shiang Fang; Alison J. Edwards; Samia Kahlal; Jean-Yves Saillard; C. W. Liu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6577 - 6591
a	13.9406 ± 0.0013 Å
b	15.6924 ± 0.0011 Å
c	22.404 ± 0.002 Å
α	92.371 ± 0.002°
β	102.639 ± 0.002°
γ	97.176 ± 0.002°
Cell volume	4732.9 ± 0.7 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 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	0.0586
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329448.cif
179397	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329448.cif
78505	2013-04-02	cif/ Adding structures of 4329448 via cif-deposit CGI script.	4329448.cif