Crystallography Open Database

Information card for entry 2228128

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Structure parameters

Chemical name	(6-Hydroxy-2-{[2-(<i>N</i>-methylcarbamothiolyl)hydrazin-1-ylidene- κ^2^<i>N</i>^1^,<i>S</i>]methyl}phenolato-κ<i>O</i>^1^)(triphenylphosphane- κ<i>P</i>)nickel(II) chloride
Formula	C27 H25 Cl N3 Ni O2 P S
Calculated formula	C27 H25 Cl N3 Ni O2 P S
SMILES	[Ni]12(Oc3c(O)cccc3C=[N]2NC(=[S]1)NC)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
Title of publication	(6-Hydroxy-2-{[2-(<i>N</i>-methylcarbamothiolyl)hydrazin-1-ylidene-κ^2^<i>N</i>^1^,<i>S</i>]methyl}phenolato-κ<i>O</i>^1^)(triphenylphosphane-κ<i>P</i>)nickel(II) chloride
Authors of publication	Shawish, Hana Bashir; Maah, M. Jamil; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1366
a	15.7781 ± 0.0015 Å
b	10.6306 ± 0.001 Å
c	17.002 ± 0.0015 Å
α	90°
β	113.961 ± 0.001°
γ	90°
Cell volume	2606 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
181202 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/81.	2228128.cif 2228128.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2228128.cif 2228128.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2228128.cif 2228128.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.	2228128.cif 2228128.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2228128.cif 2228128.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2228128.cif 2228128.hkl
5165	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2228128 via cif-deposit CGI script.	2228128.cif