Crystallography Open Database

Information card for entry 4508649

Preview

Coordinates	4508649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H36 Cd2 N4 O10
Calculated formula	C52 H36 Cd2 N4 O10
SMILES	c1c2ccc[n]3c2c2c(ccc[n]2[Cd]243(OC(=[O]2)c2c(c3c(cccc3)C(=O)O[Cd]35([OH2])([n]6cccc7ccc8ccc[n]3c8c67)[O]=C(O5)c3c(c5c(cccc5)C(=O)O4)cccc3)cccc2)[OH2])c1
Title of publication	Metal-Controlled Assembly of Coordination Polymers with the Flexible Ligand 1,1‘-Biphenyl-2,2‘-dicarboxylate Acid
Authors of publication	Xu, Xinxin; Lu, Ying; Wang, Enbo; Ma, Ying; Bai, Xiuli
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	2029
a	9.6427 ± 0.0019 Å
b	12.134 ± 0.002 Å
c	12.253 ± 0.003 Å
α	72.02 ± 0.03°
β	71.49 ± 0.03°
γ	88.38 ± 0.03°
Cell volume	1289.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.2012
Weighted residual factors for all reflections included in the refinement	0.2086
Goodness-of-fit parameter for all reflections included in the refinement	1.239
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
179622 (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 4/50/86.	4508649.cif
96825	2014-01-29	cif/ Adding structures of 4508649 via cif-deposit CGI script.	4508649.cif