Crystallography Open Database

Information card for entry 7029504

Preview

Coordinates	7029504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H11 F3 N5 Ni S4
Calculated formula	C21 H11 F3 N5 Ni S4
SMILES	[Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[n+]1(ccccc1)Cc1ccc(cc1)C(F)(F)F
Title of publication	Observation of hysteretic magnetic phase transitions coupled with orientation motion of ions and dielectric relaxation in a one-dimensional nickel-bis-dithiolene molecule solid.
Authors of publication	Chen, Xuan-Rong; Ning, Wei-Hua; Yang, Hao; Liu, Jian-Lan; Xuan, Fang; Ren, Xiao-Ming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	16
Pages of publication	6251 - 6261
a	12.9505 ± 0.001 Å
b	14.0017 ± 0.0007 Å
c	15.0589 ± 0.0012 Å
α	94.534 ± 0.006°
β	109.066 ± 0.007°
γ	111.091 ± 0.006°
Cell volume	2347.3 ± 0.3 Å³
Cell temperature	125.2 K
Ambient diffraction temperature	125.2 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 all reflections	0.0915
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
180001 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/95.	7029504.cif
108329	2014-03-30	cif/ Adding structures of 7029503, 7029504, 7029505, 7029506, 7029507, 7029508, 7029509 via cif-deposit CGI script.	7029504.cif