Crystallography Open Database

Information card for entry 4305306

Preview

Coordinates	4305306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 N Ni O6 S10
Calculated formula	C32 H44 N Ni O6 S10
SMILES	[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.O1CCOCCO[C@H]2[C@@H](OCCOCCO[C@H]3[C@@H]1CCCC3)CCCC2.[NH3+]c1ccccc1
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	12.396 ± 0.006 Å
b	12.624 ± 0.005 Å
c	14.281 ± 0.007 Å
α	93.843 ± 0.015°
β	104.802 ± 0.017°
γ	105.375 ± 0.017°
Cell volume	2061.4 ± 1.7 Å³
Cell temperature	253.1 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	0.0425
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4305306.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305306.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305306.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305306.cif