Crystallography Open Database

Information card for entry 1513658

Preview

Coordinates	1513658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83.5 H114.24 Ba2.5 Cl3 N12 O68.13 V12
Calculated formula	C83.5 H114.27 Ba2.5 Cl3 N12 O68.18 V12
Title of publication	Organic‒inorganic hybrid polyhedra that can serve as supermolecular building blocks
Authors of publication	Zhang, Zhenjie; Wojtas, Lukasz; Zaworotko, Michael J.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	927
a	37.3416 ± 0.0011 Å
b	21.508 ± 0.0006 Å
c	36.8796 ± 0.001 Å
α	90°
β	109.771 ± 0.001°
γ	90°
Cell volume	27873.6 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.2061
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513658.cif
105100	2014-03-11	cif/ Adding structures of 1513656, 1513657, 1513658, 1513659, 1513660 via cif-deposit CGI script.	1513658.cif