Crystallography Open Database

Information card for entry 1566987

Preview

Coordinates	1566987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H48 As8 N12 Ni2 O26 V6
Calculated formula	C12 H48 As8 N12 Ni2 O26 V6
SMILES	C1C[NH2][Ni]23([NH2]1)([NH2]CC[NH2]3)[NH2]CC[NH2]2.O1[V]23(O[As]4O[As]1[O]1[V]56([O]4[V]47(O[As]8[O]2[V]29([O]%10[V]%11(O[As]([O]54)O[As](O%11)[O]6[V]41(O[As]%10O[As](O4)[O]32)=O)([O]9[As](O8)O7)=O)=O)=O)=O)=O.C1C[NH2][Ni]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3
Title of publication	Composition-driven archetype dynamics in polyoxovanadates
Authors of publication	Kondinski, Aleksandar; Rasmussen, Maren; Mangelsen, Sebastian; Pienack, Nicole; Simjanoski, Viktor; Näther, Christian; Stares, Daniel L.; Schalley, Christoph A.; Bensch, Wolfgang
Journal of publication	Chemical Science
Year of publication	2022
a	20.3058 ± 0.0005 Å
b	20.3058 ± 0.0005 Å
c	24.3847 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	10054.4 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d :2
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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
275461 (current)	2022-05-17	cif/ Adding structures of 1566987 via cif-deposit CGI script.	1566987.cif