Crystallography Open Database

Information card for entry 7228353

Preview

Coordinates	7228353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H72 N4 Na8 Nb10 Ni3 O60
Calculated formula	C4 H16 N4 Na8 Nb10 Ni3 O60
SMILES	C1[NH2][Ni]234([NH2]C1)[O]1[Nb]567(=O)O[Nb]89%10(O[Nb]%11%121(=O)[O]1%136%10[Nb]6(=O)(O8)(O5)[O]5[Nb]1(O9)(=O)(O%12)[O]18[Nb]9%10%12(=O)O[Nb]%14%15%16(=O)O[Nb]%17%18%19(=O)O[Nb]%20%21([O]27[Ni]2%131([O]3%11[Nb](=O)(O%14)([O]4%20)(O9)[O]%10%16%17%212)[O]6%19[Ni]158([NH2]CC[NH2]1)[O]%12%18)(=O)O%15)=O.[Na+].[Na+].O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A Ni-containing decaniobate incorporating organic ligands: synthesis, structure, and catalysis for allylic alcohol epoxidation
Authors of publication	Li, Li; Niu, Yanjun; Dong, Kaili; Ma, Pengtao; Zhang, Chao; Niu, Jingyang; Wang, Jingping
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	46
Pages of publication	28696
a	12.5635 ± 0.0008 Å
b	12.9279 ± 0.0009 Å
c	13.137 ± 0.0009 Å
α	61.859 ± 0.001°
β	63.642 ± 0.001°
γ	61.223 ± 0.001°
Cell volume	1582.83 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
197132 (current)	2017-06-01	cif/ Adding structures of 7228353 via cif-deposit CGI script.	7228353.cif