Crystallography Open Database

Information card for entry 4114576

Preview

Coordinates	4114576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H70 Br2 Cu2 N8 O20
Calculated formula	C22 Br2 Cu2 N2 O14.6667
Title of publication	Cu2[o-Br-C6H3(CO2)2]2(H2O)2.(DMF)8(H2O)2: A Framework Deliberately Designed To Have the NbO Structure Type
Authors of publication	Mohamed Eddaoudi; Jaheon Kim; Michael O'Keeffe; Omar M. Yaghi
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	376 - 377
a	21.607 ± 0.003 Å
b	21.607 ± 0.003 Å
c	21.607 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	10087 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.1693
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2215
Weighted residual factors for all reflections included in the refinement	0.284
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
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.	4114576.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114576.cif
67906	2012-10-08	cif/ Adding structures of 4114576 via cif-deposit CGI script.	4114576.cif