Crystallography Open Database

Information card for entry 1566988

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Coordinates	1566988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 As8 N12 Ni2 O45 V12
Calculated formula	C12 As8 N12 Ni2 O45 V12
SMILES	C1C[NH2][Ni]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.[V]123([O]4[V]56([O]1[As]1O[As]7[O]5[V]58([O]6[As]6O[As]4[O]4[V]9%10(=O)[O]%11[V]4(O2)(=O)O[V]24([O]%12[V]%13%14(=O)[O]%15[V]%16([O]%13[As](O[As]%11%12)[O]%10[V](O5)([O]69)(=O)O%16)(=O)O[V]5([O]7[V]67(=O)[O]5[As]%15O[As]([O]2%14)[O]6[V](O4)([O]17)(=O)O3)(=O)O8)=O)=O)=O)=O.O.O.O.C1C[NH2][Ni]23([NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.O.O
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	23.1578 ± 0.0005 Å
b	11.9216 ± 0.0003 Å
c	11.7372 ± 0.0004 Å
α	90°
β	95.2333 ± 0.0016°
γ	90°
Cell volume	3226.88 ± 0.15 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor R(I) for significantly intense reflections	3.66
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.563913 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275462 (current)	2022-05-17	cif/ Adding structures of 1566988 via cif-deposit CGI script.	1566988.cif