Crystallography Open Database

Information card for entry 1514748

Preview

Coordinates	1514748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H178 Cd3 N14 O27 Ti4
Calculated formula	C159.99 H171.99 Cd3 N14.01 O27 Ti4
Title of publication	A chiral porous metallosalan-organic framework containing titanium-oxo clusters for enantioselective catalytic sulfoxidation
Authors of publication	Xuan, Weimin; Ye, Chengcheng; Zhang, Mengni; Chen, Zhijie; Cui, Yong
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	8
Pages of publication	3154
a	32.0273 ± 0.0003 Å
b	32.0273 ± 0.0003 Å
c	29.1427 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	25888.2 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	177
Hermann-Mauguin space group symbol	P 6 2 2
Hall space group symbol	P 6 2
Residual factor for all reflections	0.1267
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.2253
Weighted residual factors for all reflections included in the refinement	0.2452
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514748.cif
110243	2014-04-18	cif/ Adding structures of 1514748 via cif-deposit CGI script.	1514748.cif