Crystallography Open Database

Information card for entry 4507546

Preview

Coordinates	4507546.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2
Formula	C21 H16 Cd N2 O6
Calculated formula	C21 H16 Cd N2 O6
Title of publication	Single-Crystal-to-Single-Crystal Transformation of a Novel 2-Fold Interpenetrated Cadmium-Organic Framework with Trimesate and 1,2-Bis(4-pyridyl)ethane into the Thermally Desolvated Form Which Exhibits Liquid and Gas Sorption Properties
Authors of publication	Husain, Ahmad; Ellwart, Mario; Bourne, Susan A.; Öhrström Lars; Oliver, Clive L.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1526
a	16.811 ± 0.003 Å
b	13.891 ± 0.003 Å
c	20.743 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4843.9 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4507546.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507546.cif
85557	2013-05-07	cif/ Adding structures of 4507545, 4507546, 4507547 via cif-deposit CGI script.	4507546.cif