Crystallography Open Database

Information card for entry 2238080

Preview

Coordinates	2238080.cif
Structure factors	2238080.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{(<i>Z</i>)-[(<i>E</i>)-2-(pyridin-2-ylmethylidene)hydrazin-1-ylidene][(pyridin-2-yl)methylsulfanyl]methanethiolato}nickel(II)
Formula	C26 H22 N8 Ni S4
Calculated formula	C26 H22 N8 Ni S4
SMILES	c1ccc(nc1)CSC1=N[N]2=Cc3[n]([Ni]452(S1)SC(=N[N]4=Cc1[n]5cccc1)SCc1ccccn1)cccc3
Title of publication	Bis{(<i>Z</i>)-[(<i>E</i>)-2-(pyridin-2-ylmethylidene)hydrazin-1-ylidene][(pyridin-2-yl)methylsulfanyl]methanethiolato}nickel(II)
Authors of publication	Khoo, Teng-Jin; bin Break, Mohammed Khaled; Tahir, M. Ibrahim M.; Krouse, Karen A.; Cowley, Andrew R.; Watkin, David J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	6
Pages of publication	m323 - m324
a	26.0501 ± 0.0004 Å
b	8.0057 ± 0.0001 Å
c	13.0743 ± 0.0002 Å
α	90°
β	103.899 ± 0.0009°
γ	90°
Cell volume	2646.8 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for all reflections	0.1671
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.0797
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
181302 (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 2/23/80.	2238080.cif 2238080.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2238080.cif 2238080.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2238080.cif 2238080.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2238080.cif 2238080.hkl
86794	2013-07-11	cif/ Adding structures of 2238080 via cif-deposit CGI script.	2238080.cif