Crystallography Open Database

Information card for entry 7211904

7211903 << 7211904 >> 7211905

Preview

Coordinates	7211904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H66 Cl N12 Ni2 O38 V15
Calculated formula	C18 H60 Cl N12 Ni2 O38 V15
SMILES	[C@H]1(C[NH2][Ni]23([NH2]1)([NH2][C@@H](C[NH2]2)C)[NH2][C@@H](C[NH2]3)C)C.O1[V]23(=O)[O]4[V]56([O]7[V]89([O]5[V]54(=O)[O]4[V]%101(=O)[O]1[V]%114([O]4[V](O8)(=O)([O]8[V]%12%13(=O)[O]9[V]97([O]7[V]%14(O[V]%15%16(=O)[O]%17[V]%18(=O)([O]%14[V]7([O]26)(=O)[O]3%18)[O]%10[V]1%17([O]%15[V]48(=O)[O]%13%16)=O)(=O)[O]%129)=O)[O]5%11)=O)=O)=O.[Cl-].O.[C@@H]1(C[NH2][Ni]23([NH2]1)([NH2][C@H](C[NH2]2)C)[NH2][C@H](C[NH2]3)C)C.O
Title of publication	Influence of the steric hindrance of organic amines on the supramolecular network based on polyoxovanadates
Authors of publication	Yi, Zhihui; Yu, Xiaoyang; Xia, Wujiong; Zhao, Liyan; Yang, Chao; Chen, Qian; Wang, XiaoLin; Xu, Xianzhu; Zhang, Xiao
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	242
a	12.6031 ± 0.0009 Å
b	12.6031 ± 0.0009 Å
c	22.563 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3103.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.2038
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
180450 (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 7/21/19.	7211904.cif
92482	2014-01-12	cif/ Adding structures of 7211903, 7211904, 7211905 via cif-deposit CGI script.	7211904.cif