Crystallography Open Database

Information card for entry 4516860

Preview

Coordinates	4516860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H88 Cu4 N8 Na3 O30 P
Calculated formula	C62 H58 Cu4 N8 Na3 O30 P
SMILES	C1c2ccccc2C(=O)O[Cu]234[N]1(CC1[O]3[Cu]35(OC(=O)c6c(C[N]3(C1)Cc1[n]5cccc1)cccc6)OP1(O4)=[O][Cu]345[N](CC6C[N]78[Cu]([n]9ccccc9C8)([O]46)(OC(=O)c4c(C7)cccc4)O1)(Cc1ccccc1C(=O)O5)Cc1[n]3cccc1)Cc1[n]2cccc1.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].[Na+].O.O
Title of publication	Inorganic Phosphate and Arsenate within New Tetranuclear Copper and Zinc Complexes: Syntheses, Crystal Structures, Magnetic, Electrochemical, and Thermal Studies.
Authors of publication	Haldar, Shobhraj; Vijaykumar, Gonela; Carrella, Luca; Batha, Steven; Musie, Ghezai T.; Bera, Manindranath
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	4
Pages of publication	1535 - 1549
a	22.9275 ± 0.0011 Å
b	10.705 ± 0.0004 Å
c	30.4859 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	7482.4 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1093
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.1977
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
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
239599 (current)	2019-11-24	cif/ Adding structures of 4516860 via cif-deposit CGI script.	4516860.cif