Crystallography Open Database

Information card for entry 1505704

Preview

Coordinates	1505704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 K Ni O8 S10
Calculated formula	C22 H32 K Ni O8 S10
SMILES	[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[K]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1
Title of publication	Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.
Authors of publication	Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	12
Pages of publication	5897 - 5904
a	10.472 ± 0.016 Å
b	11.584 ± 0.014 Å
c	14.494 ± 0.015 Å
α	90°
β	92.61 ± 0.04°
γ	90°
Cell volume	1756 ± 4 Å³
Cell temperature	296.1 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505704.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505704.cif
47674	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505704 via cif-deposit CGI script.	1505704.cif