Crystallography Open Database

Information card for entry 4311326

Preview

Coordinates	4311326.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2 SO2 adduct of (bme-dach)Ni
Formula	C9 H18 N2 Ni O4 S4
Calculated formula	C9 H18 N2 Ni O4 S4
SMILES	[Ni]123[N]4(CCS2)CCC[N]1(CC4)CCS3.S(=O)=O.S(=O)=O
Title of publication	Sensing of Sulfur Dioxide by Base Metal Thiolates: Structures and Properties of Molecular NiN2S2/SO2 Adducts
Authors of publication	Melissa L. Golden; Jason C. Yarbrough; Joseph H. Reibenspies; Marcetta Y. Darensbourg
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4702 - 4707
a	10.308 ± 0.004 Å
b	13.334 ± 0.005 Å
c	10.842 ± 0.004 Å
α	90°
β	91.963 ± 0.006°
γ	90°
Cell volume	1489.3 ± 1 Å³
Cell temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0228
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179152 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/13.	4311326.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311326.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311326.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311326.cif
2821	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311326 via cif-deposit CGI script.	4311326.cif