Crystallography Open Database

Information card for entry 4501682

Preview

Coordinates	4501682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C456 H384 Cl24 N192 O232 Zn12
Calculated formula	C456 H384 Cl24 N192 O232 Zn12
Title of publication	An Unusual Three-Dimensional Water Cluster in Metal−Organic Frameworks Based on ZnX2(X = ClO4, BF4) and an Azo-Functional Ligand
Authors of publication	Jin, Chuan-Ming; Zhu, Zhu; Chen, Zhan-Fen; Hu, Yan-Jun; Meng, Xiang-Gao
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	5
Pages of publication	2054
a	31.5108 ± 0.0006 Å
b	31.5108 ± 0.0006 Å
c	31.5108 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	31288 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	230
Hermann-Mauguin space group symbol	I a -3 d
Hall space group symbol	-I 4bd 2c 3
Residual factor for all reflections	0.1229
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	0.872
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179547 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/16.	4501682.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501682.cif
36029	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501682 via cif-deposit CGI script.	4501682.cif