Crystallography Open Database

Information card for entry 4341250

Preview

Coordinates	4341250.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu~20~H~11~(S~2~P(O^i^Pr)~2~)~9~],1.5benzene
Formula	C63 H146 Cu20 O18 P9 S18
Calculated formula	C63 H146 Cu20 O18 P9 S18
Title of publication	Neutron diffraction studies of a four-coordinated hydride in near square-planar geometry.
Authors of publication	Liao, Jian-Hong; Dhayal, Rajendra Singh; Wang, Xiaoping; Kahlal, Samia; Saillard, Jean-Yves; Liu, C. W.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	20
Pages of publication	11140 - 11145
a	16.282 ± 0.0004 Å
b	16.6588 ± 0.0004 Å
c	24.1228 ± 0.0006 Å
α	86.409 ± 0.001°
β	87.479 ± 0.001°
γ	65.658 ± 0.002°
Cell volume	5948.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0863
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	1.219
Diffraction radiation wavelength	1 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179515 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/12.	4341250.cif
126899	2014-11-12	cif/ Updating files of 4341250 Original log message: Adding full bibliography for 4341250.cif.	4341250.cif
125091	2014-10-08	cif/ Adding structures of 4341250 via cif-deposit CGI script.	4341250.cif