Crystallography Open Database

Information card for entry 7217057

Preview

Coordinates	7217057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 Cu N2 O5
Calculated formula	C32 H32 Cu N2 O5
SMILES	C(=O)(c1c(cc(cc1C)C)C)O[Cu]1([n]2cccc3c2c2c(cc3)ccc[n]12)(OC(=O)c1c(cc(cc1C)C)C)[OH2]
Title of publication	Auxiliary ligand-aided tuning of aggregation of transition metal benzoates: isolation of four different types of coordination polymers
Authors of publication	Banerjee, Subarna; Rajakannu, Palanisamy; Butcher, Raymond J.; Murugavel, Ramaswamy
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	36
Pages of publication	8429
a	20.572 ± 0.0008 Å
b	20.572 ± 0.0014 Å
c	13.725 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5808.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.1035
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	7217057.cif
123399	2014-09-08	cif/ Updating files of 7217053, 7217054, 7217055, 7217056, 7217057, 7217058, 7217059, 7217060, 7217061 Original log message: Adding full bibliography for 7217053--7217061.cif.	7217057.cif
119605	2014-07-08	cif/ Adding structures of 7217053, 7217054, 7217055, 7217056, 7217057, 7217058, 7217059, 7217060, 7217061 via cif-deposit CGI script.	7217057.cif