Crystallography Open Database

Information card for entry 8104835

Preview

Coordinates	8104835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 N5 Ni O8
Calculated formula	C26 H31 N5 Ni O8
SMILES	[Ni]12(OC(=O)c3ccccc3C(=O)[O-])([OH2])([OH2])[NH](Cc3[n]1c1c([nH]3)cccc1)Cc1[n]2c2c([nH]1)cccc2.OC.OC
Title of publication	Crystal structure of diaqua[bis(benzimidazol-2-yl-methyl)amine-κ3 N,N′,N″]-phthalato-κ1 O-nickel(II)-methanol (1/2), C26H31N5NiO8
Authors of publication	Chen, Yu-Xiao; Luo, Zhong-Ping; Zhang, He; Nie, Feng-Mei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	373 - 375
a	12.554 ± 0.003 Å
b	12.401 ± 0.003 Å
c	18.718 ± 0.005 Å
α	90°
β	107.844 ± 0.003°
γ	90°
Cell volume	2773.9 ± 1.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
273918 (current)	2022-03-23	cif/ Adding structures of 8104835 via cif-deposit CGI script.	8104835.cif