Crystallography Open Database

Information card for entry 4305308

Preview

Coordinates	4305308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H54 N Ni O6 S10
Calculated formula	C36 H54 N Ni O6 S10
SMILES	[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.O1CCOCCO[C@H]2[C@@H](OCCOCCO[C@H]3[C@@H]1CCCC3)CCCC2.[NH3+]C12CC3CC(C1)CC(C2)C3
Title of publication	Solid-State Molecular Rotators of Anilinium and Adamantylammonium in [Ni(dmit)2]- Salts with Diverse Magnetic Properties
Authors of publication	Tomoyuki Akutagawa; Daisuke Sato; Hiroyuki Koshinaka; Masaaki Aonuma; Shin-ichiro Noro; Sadamu Takeda; Takayoshi Nakamura
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	5951 - 5962
a	13.77 ± 0.003 Å
b	15.988 ± 0.004 Å
c	19.762 ± 0.005 Å
α	90°
β	92.027 ± 0.008°
γ	90°
Cell volume	4348 ± 1.8 Å³
Cell temperature	123.1 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 for significantly intense reflections	0.0364
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4305308.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305308.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305308.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305308.cif