Crystallography Open Database

Information card for entry 1512974

Preview

Coordinates	1512974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H41 Cl Cu3 N7 O18
Calculated formula	C45 H41 Cl Cu3 N7 O18
SMILES	c12ccccc1C(C)=[N]1CC[N](C)(C)[Cu]341[O]2[Cu]1([O]=C(c2c(cccc2)N(=O)=O)O3)([O]2[Cu]3([N](=C(c5c2cccc5)C)CC[N]3(C)C)[O]=C(c2c(cccc2)N(=O)=O)O1)[O]=C(c1c(cccc1)N(=O)=O)O4.Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis and structure of mono-, di- and tri-nuclear copper(II) benzoate complexes with a tridentate N2O donor Schiff base ligand
Authors of publication	Pallab Bhowmik; Shouvik Chattopadhyay; Ashutosh Ghosh
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	396
Pages of publication	66 - 71
a	14.0418 ± 0.0004 Å
b	25.1942 ± 0.0006 Å
c	13.883 ± 0.0003 Å
α	90°
β	95.696 ± 0.001°
γ	90°
Cell volume	4887.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0593
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512974.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512974.cif
91306	2013-12-11	cif/ Adding structures of 1512974 via cif-deposit CGI script.	1512974.cif