Crystallography Open Database

Information card for entry 7218755

Preview

Coordinates	7218755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C445 H488 Cl20 Cu36 N48 O137.6
Calculated formula	C445 H488 Cl20 Cu36 N48 O137.6
Title of publication	Synthesis of two copper clusters and their catalysis towards the oxidation of benzene into phenol
Authors of publication	You, Xiuli; Wei, Zhenhong; Wang, Hailong; li, dongping; Liu, Jian; Xu, Beibei; Liu, Xiaoming
Journal of publication	RSC Adv.
Year of publication	2014
a	18.9914 ± 0.0016 Å
b	21.3495 ± 0.0018 Å
c	33.231 ± 0.003 Å
α	90°
β	103.963 ± 0.001°
γ	90°
Cell volume	13076 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1035
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1868
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218755.cif
127279	2014-11-12	cif/ Adding structures of 7218755 via cif-deposit CGI script.	7218755.cif