Crystallography Open Database

Information card for entry 4305305

Preview

Coordinates	4305305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H35 N Ni O6 S10
Calculated formula	C32 H35 N Ni O6 S10
SMILES	C12S[Ni]3(SC=2SC(=S)S1)SC1=C(S3)SC(=S)S1.c1(ccccc1)[NH3+].C1COCCOc2c(OCCOCCOc3c(O1)cccc3)cccc2
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	22.846 ± 0.005 Å
b	8.0691 ± 0.002 Å
c	21.662 ± 0.004 Å
α	90°
β	101.702 ± 0.005°
γ	90°
Cell volume	3910.3 ± 1.5 Å³
Cell temperature	273.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4305305.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305305.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305305.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305305.cif