Crystallography Open Database

Information card for entry 1541930

1541929 << 1541930 >> 1541931

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Coordinates	1541930.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(ethylendiamine)3]3{V15Sb6O42(H2O)}*9H2O
Chemical name	'[Ni(C2H8N2)3]3{V15Sb6O42(H2O)}*9H2O'
Formula	C18 H92 N18 Ni3 O52 Sb6 V15
Calculated formula	C18 H72 N18 Ni3 O52 Sb6 V15
SMILES	[Sb]12[O]3[V]45([O]6[V]78([O]4[V]49(=O)[O]5[Sb](O1)[O]1[V]5%10([O]%11[V]%12([O]%13[Sb]%14O[Sb]([O]4%12)[O]8[V]48([O]7[V]7%12([O]4[V]4([O]%15[Sb]%16[O]7[V]7%17([O]([V]36([O]%127)=O)[V]36([O]2[V]21([O]%10[V]1([O]32)([O]([Sb](O%16)[O]%176)[V]2%15([O]4[V]%11%13([O]12)=O)=O)=O)=O)=O)=O)(=O)[O]%148)=O)=O)(=O)[O]95)=O)=O)=O.[Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]3)[NH2]CC[NH2]2.[Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.O.O.O.O.O.O.O.O.O.O
Title of publication	Catalysis of “outer-phase” oxygen atom exchange reactions by encapsulated “inner-phase” water in {V15Sb6}-type polyoxovanadates
Authors of publication	Wendt, Michael; Warzok, Ulrike; Näther, Christian; van Leusen, Jan; Kögerler, Paul; Schalley, Christoph A.; Bensch, Wolfgang
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	4
Pages of publication	2684
a	18.2404 ± 0.0007 Å
b	22.7636 ± 0.0007 Å
c	14.3542 ± 0.0005 Å
α	90°
β	126.449 ± 0.003°
γ	90°
Cell volume	4794.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
181582 (current)	2016-04-05	cif/ Updating files of 1541930, 1541931, 1541932, 1541933 Original log message: Adding full bibliography for 1541930--1541933.cif.	1541930.cif
173713	2016-01-09	cif/ Adding structures of 1541930, 1541931, 1541932, 1541933 via cif-deposit CGI script.	1541930.cif