Crystallography Open Database

Information card for entry 7218414

Preview

Coordinates	7218414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H70 N19 Na3 Ni4 O18
Calculated formula	C60 H70 N19 Na3 Ni4 O18
SMILES	c12c3cccc1[O](CC)[Na]1456[N]7(=N#N)[Ni]89%10%11[N]%12(=N#N)[Na]%13%14%15([N]%10(=N#N)[Ni]%10%16%17([N]8(=N#N)[Na]8%18%19([N]%11(=N#N)[Ni]%11%207([O]%18c7c(cccc7[O]%19CC)C=[O]%11)[O]5c5c(cccc5[O]6CC)C=[O]%20)[O]%16c5c(cccc5[O]8CC)C=[O]%17)[O]%14c5c(cccc5[O]%15CC)C=[O]%10)[O]5c6c(cccc6[O]%13CC)C=[O][Ni]%125([N]19=N#N)([O]24)[O]=C3.CC[NH+](CC)CC
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	13.2004 ± 0.0004 Å
b	26.6638 ± 0.0012 Å
c	22.1197 ± 0.0006 Å
α	90°
β	96.526 ± 0.003°
γ	90°
Cell volume	7735.1 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0946
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7218414.cif
125205	2014-10-10	cif/ Adding structures of 7218414, 7218415, 7218416, 7218417, 7218418 via cif-deposit CGI script.	7218414.cif