Crystallography Open Database

Information card for entry 4120097

4120096 << 4120097 >> 4120098

Preview

Coordinates	4120097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H45.5 B Cl0.5 N10 Ni2 O42 W12
Calculated formula	C50 H41.5 B Cl0.5 N10 Ni2 O42 W12
Title of publication	Engineering Chiral Polyoxometalate Hybrid Metal-Organic Frameworks for Asymmetric Dihydroxylation of Olefins
Authors of publication	Qiuxia Han; Cheng He; Min Zhao; Bo Qi; Jingyang Niu; Chunying Duan
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10186 - 10189
a	13.414 ± 0.0003 Å
b	14.9239 ± 0.0004 Å
c	20.0622 ± 0.0005 Å
α	90°
β	102.665 ± 0.002°
γ	90°
Cell volume	3918.52 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120097.cif
105654	2014-03-12	cif/ Adding structures of 4120097 via cif-deposit CGI script.	4120097.cif