Crystallography Open Database

Information card for entry 4516861

Preview

Coordinates	4516861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H92.3 As Cu4 K2 N8 O31.67
Calculated formula	C62 H58 As Cu4 K2 N8 O31.67
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	23.4332 ± 0.0006 Å
b	10.3864 ± 0.0003 Å
c	30.7434 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7482.5 ± 0.4 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	0.0538
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
239600 (current)	2019-11-24	cif/ Adding structures of 4516861 via cif-deposit CGI script.	4516861.cif