Crystallography Open Database

Information card for entry 4504623

Preview

Coordinates	4504623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H82 Cd2 N2 O34
Calculated formula	C54 H80 Cd2 N2 O34
Title of publication	Metal−Organic Framework Structures of Cd(II) Built with Two Closely Related Podands That Are Further Stabilized by Water Clusters
Authors of publication	Neogi, Subhadip; Bharadwaj, Parimal K.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	2
Pages of publication	433
a	16.7519 ± 0.0013 Å
b	18.5679 ± 0.0014 Å
c	21.6105 ± 0.0016 Å
α	90°
β	107.36 ± 0.1°
γ	90°
Cell volume	6416 ± 4 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179581 (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 4/50/46.	4504623.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504623.cif
47439	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504622, 4504623 via cif-deposit CGI script.	4504623.cif