Crystallography Open Database

Information card for entry 1564037

Preview

Coordinates	1564037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H29 Cl2 Cu N7 O4
Calculated formula	C32 H29 Cl2 Cu N7 O4
SMILES	[Cu]12(Cl)([n]3c(c4[n]2n(cc4)Cc2ccccc2)cccc3)[n]2c(c3[n]1n(cc3)Cc1ccccc1)cccc2.Cl(=O)(=O)(=O)[O-].N#CC
Title of publication	Five-coordinate [(L2)2CuII(X)]z+ (X = H2O, z = 2; X = N3−, SCN−, NO2−, MeCO2−, Cl−, Br−, z = 1; L2 = 1-benzyl-[3-(2-pyridyl)]pyrazole) complexes: Structural index, EPR and redox potential correlations
Authors of publication	Mukherjee, Jhumpa; Sengupta, Arunava; Mukherjee, Rabindranath
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	513
Pages of publication	119899
a	13.9709 ± 0.0013 Å
b	15.0437 ± 0.0015 Å
c	15.3931 ± 0.0014 Å
α	90°
β	106.626 ± 0.003°
γ	90°
Cell volume	3100 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0664
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
267378 (current)	2021-07-08	cif/ Adding structures of 1564032, 1564033, 1564034, 1564035, 1564036, 1564037, 1564038 via cif-deposit CGI script.	1564037.cif