Crystallography Open Database

Information card for entry 2235498

Preview

Coordinates	2235498.cif
Structure factors	2235498.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(methanol-1κ<i>O</i>)tetra-μ-pyridazine- 1:2κ^4^<i>N</i>:<i>N</i>';2:3κ^4^<i>N</i>:<i>N</i>'-di-μ-thiocyanato- 1:2κ^2^<i>N</i>:<i>N</i>;2:3κ^2^<i>N</i>:<i>N</i>-tetrathiocyanato- 1κ^2^<i>N</i>,3κ^2^<i>N</i>-trinickel(II) methanol tetrasolvate
Formula	C28 H40 N14 Ni3 O6 S6
Calculated formula	C28 H40 N14 Ni3 O6 S6
SMILES	C(=N[Ni]12([N](=C=S)[Ni]34([n]5cccc[n]15)([n]1cccc[n]21)[N](=C=S)[Ni](N=C=S)(N=C=S)([OH]C)([n]1cccc[n]41)[n]1cccc[n]31)(N=C=S)[OH]C)=S.OC.OC.OC.OC
Title of publication	Bis(methanol-1κ<i>O</i>)tetra-μ-pyridazine-1:2κ^4^<i>N</i>:<i>N</i>';2:3κ^4^<i>N</i>:<i>N</i>'-di-μ-thiocyanato-1:2κ^2^<i>N</i>:<i>N</i>;2:3κ^2^<i>N</i>:<i>N</i>-tetrathiocyanato-1κ^2^<i>N</i>,3κ^2^<i>N</i>-trinickel(II) methanol tetrasolvate
Authors of publication	Wöhlert, Susanne; Jess, Inke; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	7
Pages of publication	m940 - m941
a	17.6689 ± 0.0012 Å
b	15.076 ± 0.0007 Å
c	17.9479 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4780.9 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181276 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/54.	2235498.cif 2235498.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2235498.cif 2235498.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2235498.cif 2235498.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2235498.cif 2235498.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2235498.cif 2235498.hkl
63967	2012-08-10	cif/ Adding structures of 2235498 via cif-deposit CGI script.	2235498.cif