Crystallography Open Database

Information card for entry 7218416

Preview

Coordinates	7218416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H72 Cl2 Ni7 O32
Calculated formula	C60 H72 Cl2 Ni7 O32
SMILES	[O-]Cl(=O)(=O)=O.[Ni]12345[O]6c7c(cccc7C=[O]2)[O](CC)[Ni]2786[O]6c9c(cccc9CO2)[O](CC)[Ni]29%106[O]6c%11c(cccc%11C=[O]2)[O](CC)[Ni]2%11%126[O]6c%13c(cccc%13CO2)[O](CC)[Ni]2%13%146[O]6c%15c(cccc%15C=[O]2)[O](CC)[Ni]2%156([O]1c1c(cccc1CO2)[O]3CC)[O]%13([Ni]([O]47C)([O]9%11C)([O]%12%14C)([O]5%15C)[O]8%10C)C.[O-]Cl(=O)(=O)=O
Title of publication	Structural Variation from Heterometallic Heptanuclear, Heptanuclear to Cubane Clusters Based on 2-hydroxy-3-ethoxy-benzaldehyde: Effects of pH and Temperature
Authors of publication	zhang, shu hua; Zhao, Ru-Xiao; li, gui; ZHANG, hai yang; Zhang, Chun Lian; Muller, Gilles
Journal of publication	RSC Adv.
Year of publication	2014
a	14.6487 ± 0.0007 Å
b	14.6487 ± 0.0007 Å
c	9.6629 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1795.71 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1596
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
180515 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84.	7218416.cif
125205	2014-10-10	cif/ Adding structures of 7218414, 7218415, 7218416, 7218417, 7218418 via cif-deposit CGI script.	7218416.cif