Crystallography Open Database

Information card for entry 1561598

Preview

Coordinates	1561598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H60 N12 O50 V10 Zn3
Calculated formula	C12 H16 N12 O50 V10 Zn3
SMILES	[Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[n]1ncn(c1)CCn(c1)cn[n]1[Zn]([OH2])([OH2])([OH2])([OH2])[OH2].[V]1234(=O)O[V]567(O[V]89(=O)(O1)[O]1%1025[V]25%11(O[V]%12%13%14(=O)O[V]%15%16(=O)(O[V]%17(=O)(O%12)O[V]([O]2[V]1(=O)(O9)O7)(=O)(O%13)O[V]%10([O]%11%14%15)(O6)(O%17)[O]4%16)[O]35)O8)=O.[Zn]([OH2])([OH2])([OH2])([OH2])[n]1ncn(c1)CCn(c1)cn[n]1[Zn]([OH2])([OH2])([OH2])([OH2])[n]1ncn(c1)CCn(c1)cnn1.[Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[n]1ncn(c1)CCn(c1)cn[n]1[Zn]([OH2])([OH2])([OH2])([OH2])[OH2].[V]1234(=O)O[V]567(O[V]89(=O)(O1)[O]1%1025[V]25%11(O[V]%12%13%14(=O)O[V]%15%16(=O)(O[V]%17(=O)(O%12)O[V]([O]2[V]1(=O)(O9)O7)(=O)(O%13)O[V]%10([O]%11%14%15)(O6)(O%17)[O]4%16)[O]35)O8)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Tuning the microstructures of decavanadate-based supramolecular hybrids via regularly changing the spacers of bis(triazole) ligands
Authors of publication	Wang, Mo; Sun, Wenlong; Pang, Haijun; Ma, Huiyuan; Yu, Jia; Zhang, Zhuanfang; Niu, Ying; Yin, Mingming
Journal of publication	Journal of Solid State Chemistry
Year of publication	2016
Journal volume	235
Pages of publication	175 - 182
a	11.7187 ± 0.0009 Å
b	11.8894 ± 0.0009 Å
c	12.8895 ± 0.001 Å
α	76.098 ± 0.001°
β	72.933 ± 0.001°
γ	63.313 ± 0.001°
Cell volume	1521.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.2036
Weighted residual factors for all reflections included in the refinement	0.2219
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
264009 (current)	2021-04-09	cif/ Adding structures of 1561598, 1561599, 1561600, 1561601 via cif-deposit CGI script.	1561598.cif