Crystallography Open Database

Information card for entry 4501349

Preview

Coordinates	4501349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H36 N6 O13 Zn4
Calculated formula	C54 H36 N6 O13 Zn4
Title of publication	Two Azolium Rings Are Better Than One: A Strategy for Controlling Catenation and Morphology in Zn and Cu Metal‒Organic Frameworks
Authors of publication	Roberts, John M.; Farha, Omar K.; Sarjeant, Amy A.; Hupp, Joseph T.; Scheidt, Karl A.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	4747
a	24.3627 ± 0.0007 Å
b	23.9175 ± 0.0007 Å
c	17.0679 ± 0.0005 Å
α	90°
β	91.52 ± 0.001°
γ	90°
Cell volume	9941.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1416
Residual factor for significantly intense reflections	0.1166
Weighted residual factors for significantly intense reflections	0.273
Weighted residual factors for all reflections included in the refinement	0.2965
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179544 (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 4/50/13.	4501349.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501349.cif
34875	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501349 via cif-deposit CGI script.	4501349.cif