Crystallography Open Database

Information card for entry 8107655

Preview

Coordinates	8107655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H21 Br2 N2 Ni O4.5
Calculated formula	C30 H21 Br2 N2 Ni O4.5
Title of publication	Crystal structure of catena-poly[(μ 2-1,4-di(pyridin-4-yl)benzene-κ 2 N:N′)-(4-bromobenzoate-κ 2 O:O′)-(μ-2-bromobenzoate-κ 2 O,O′)nickel(II)] – water (2/1), C30H21Br2N2NiO4.5
Authors of publication	Bao, Xiaobo; Tian, Chongchong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1043 - 1045
a	8.7895 ± 0.0017 Å
b	13.167 ± 0.003 Å
c	14.067 ± 0.003 Å
α	109.049 ± 0.003°
β	92.619 ± 0.003°
γ	108.533 ± 0.003°
Cell volume	1438.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
287727 (current)	2023-11-22	cif/ Adding structures of 8107655 via cif-deposit CGI script.	8107655.cif