Crystallography Open Database

Information card for entry 4501681

Preview

Coordinates	4501681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 B2 F8 N16 O11.33 Zn
Calculated formula	C38 H50 B2 F8 N16 O11.3333 Zn
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	31.3268 ± 0.0008 Å
b	31.3268 ± 0.0008 Å
c	31.3268 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	30743.1 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.077
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4501681.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501681.cif
36028	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501681 via cif-deposit CGI script.	4501681.cif