Crystallography Open Database

Information card for entry 4329449

Preview

Coordinates	4329449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H127 Cu7 N6 O25 S12
Calculated formula	C69 H122.5 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	13.8261 ± 0.0011 Å
b	15.6281 ± 0.0013 Å
c	22.2911 ± 0.0018 Å
α	92.501 ± 0.005°
β	102.428 ± 0.004°
γ	97.251 ± 0.004°
Cell volume	4653.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.152
Residual factor for significantly intense reflections	0.152
Weighted residual factors for all reflections	0.1369
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1 Å
Diffraction radiation type	polychromaticneutronbeam-reactorsource
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179397 (current)	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.	4329449.cif
78506	2013-04-02	cif/ Adding structures of 4329449 via cif-deposit CGI script.	4329449.cif