Crystallography Open Database

Information card for entry 8107698

Preview

Coordinates	8107698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H66 N4 Ni O28
Calculated formula	C52 H66 N4 Ni O28
Title of publication	Crystal structure of bis(benzene-1 carboxylato-O 3,5-carboxyl-κ 1O)-[(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ 4 N,N′,N′′,N′′′)nickel(II) ─ benzene-1,3,5-tricarboxylic acid ─ water (1/2/4), C52H66N4NiO28
Authors of publication	Chen, Xiao-Ming; Ou, Guang-Chuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1189 - 1191
a	11.292 ± 0.006 Å
b	11.67 ± 0.006 Å
c	12.165 ± 0.006 Å
α	81.872 ± 0.006°
β	67.036 ± 0.005°
γ	75.624 ± 0.006°
Cell volume	1428 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
287959 (current)	2023-12-04	cif/ Adding structures of 8107698 via cif-deposit CGI script.	8107698.cif