Crystallography Open Database

Information card for entry 4105813

Preview

Coordinates	4105813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H33 N3 O11 Zn2
Calculated formula	C42 H24 N3 O11 Zn2
Title of publication	New Microporous Metal-Organic Framework Demonstrating Unique Selectivity for Detection of High Explosives and Aromatic Compounds
Authors of publication	Sanhita Pramanik; Chong Zheng; Xiao Zhang; Thomas J. Emge; Jing Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	4153 - 4155
a	16.838 ± 0.003 Å
b	11.026 ± 0.002 Å
c	22.41 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4160.5 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.1134
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.2265
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
178804 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/58.	4105813.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105813.cif
52583	2012-04-12	../uploads/cif-deposit/cod/cif Adding structures of 4105813 via cif-deposit CGI script.	4105813.cif