Crystallography Open Database

Information card for entry 7241567

Preview

Coordinates	7241567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H31 N7 Ni6 O45 P W9
Calculated formula	C8 N7 Ni6 O45 P W9
SMILES	[W]1234(O[W]567(O[W]89([O]%10[Ni]%11%12%13([O]%14[Ni]%15%16%17([O]%18[Ni]%19%20%21([O]%22[W]%23%24%25(O[W]%26(O[W](O1)([O]%19[Ni]1%19([O]%12%21)([O]3%13)[NH](CC[NH2]%19)CC[NH2]1)(O%23)([O]%25=P([O]%11%17%20)([O]479)[O]13[W]4(O[W]3(O[W]1([O]%16[Ni]1%10%14([OH2])[NH2]CC[NH2]1)(O4)(O8)=O)(O6)(O%26)=O)([O]%15[Ni]1%18%22([OH2])[NH2]CC[NH2]1)(O%24)=O)=O)(O5)=O)=O)[OH2])[OH2])[OH2])(O2)=O)=O)=O.O.O.O
Title of publication	Two new hexa-Ni-substituted polyoxometalates in the form of an isolated cluster and 1-D chain: syntheses, structures, and properties
Authors of publication	Sun, Jun-Jun; Wang, Yue-Lin; Yang, Guo-Yu
Journal of publication	CrystEngComm
Year of publication	2020
a	13.2794 ± 0.0009 Å
b	18.7657 ± 0.0013 Å
c	22.0251 ± 0.0013 Å
α	90°
β	112.835 ± 0.003°
γ	90°
Cell volume	5058.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
259314 (current)	2020-11-29	cif/ Adding structures of 7241567, 7241568 via cif-deposit CGI script.	7241567.cif