Crystallography Open Database

Information card for entry 4516862

Preview

Coordinates	4516862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H90 Cl3 N8 Na O28.5 P Zn4
Calculated formula	C62 H58 Cl3 N8 Na O28.5 P Zn4
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	32.2177 ± 0.0015 Å
b	13.35 ± 0.0006 Å
c	39.051 ± 0.002 Å
α	90°
β	108.074 ± 0.006°
γ	90°
Cell volume	15967.3 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1141
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for significantly intense reflections	0.2794
Weighted residual factors for all reflections included in the refinement	0.2989
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
239601 (current)	2019-11-24	cif/ Adding structures of 4516862 via cif-deposit CGI script.	4516862.cif