Crystallography Open Database

Information card for entry 1505700

Preview

Coordinates	1505700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Li Ni O8 S10
Calculated formula	C22 H32 Li Ni O8 S10
SMILES	[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[O]12CC[O]3CC[O](CC[O]4CC1)[Li]123456[O]7CC[O]5CC[O]6CC[O]1CC7
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	12.12 ± 0.03 Å
b	20.95 ± 0.05 Å
c	27.35 ± 0.05 Å
α	90.87 ± 0.19°
β	91.28 ± 0.18°
γ	103.59 ± 0.18°
Cell volume	6747 ± 3 Å³
Cell temperature	296.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.3736
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
210235 (current)	2018-08-30	cif/1/50/57/ Marking attached hydrogen atoms in entry 1505700.	1505700.cif
176435	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.	1505700.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505700.cif
47670	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505700 via cif-deposit CGI script.	1505700.cif