Crystallography Open Database

Information card for entry 7212651

Preview

Coordinates	7212651.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Cu3(OX1)2(MeCN)3](ClO4)3
Formula	C36 H39 Cl3 Cu3 N9 O18
Calculated formula	C36 H39 Cl3 Cu3 N9 O18
SMILES	c1c2C3=[N](CCO3)[Cu]([N]#CC)[N]3=C(c4cc5cc(c4)C4=[N](CCO4)[Cu]([N]4=C(c(cc1C1=[N](CCO1)[Cu]([N]1=C5OCC1)[N]#CC)c2)OCC4)[N]#CC)OCC3.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Metal‒organic frameworks with oxazoline-containing tripodal ligand: structure changes via reaction medium and metal-to-ligand ratio
Authors of publication	Huang, Yong-Qing; Shen, Zhong-Liang; Zhou, Xia-Ying; Okamura, Taka-aki; Su, Zhi; Fan, Jian; Sun, Wei-Yin; Yu, Jin-Quan; Ueyama, Norikazu
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	12
Pages of publication	4328
a	23.752 ± 0.002 Å
b	23.752 Å
c	14.2281 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	6951.5 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
180457 (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 7/21/26.	7212651.cif
93187	2014-01-12	cif/ Adding structures of 7212650, 7212651, 7212652, 7212653, 7212654, 7212655 via cif-deposit CGI script.	7212651.cif