Crystallography Open Database

Information card for entry 2241225

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Structure parameters

Chemical name	[Butane-2,3-dione bis(4-methylthiosemicarbazonato)-κ^4^<i>S</i>,<i>N</i>^1^,<i>N</i>^1'^,<i>S</i>'](pyridine-κ<i>N</i>)zinc(II)
Formula	C13 H19 N7 S2 Zn
Calculated formula	C13 H19 N7 S2 Zn
SMILES	[Zn]123(SC(=N[N]2=C(C(=[N]3N=C(S1)NC)C)C)NC)[n]1ccccc1
Title of publication	Crystal structure of [butane-2,3-dione bis(4-methylthiosemicarbazonato)-κ^4^<i>S</i>,<i>N</i>^1^,<i>N</i>^1'^,<i>S</i>'](pyridine-κ<i>N</i>)zinc(II)
Authors of publication	Brown, Oliver C.; Tocher, Derek A.; Blower, Philip J.; Went, Michael J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	1349 - 1351
a	10.1466 ± 0.0002 Å
b	13.9076 ± 0.0003 Å
c	12.7775 ± 0.0003 Å
α	90°
β	104.756 ± 0.002°
γ	90°
Cell volume	1743.63 ± 0.07 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
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	0.0396
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181913 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241225.cif 2241225.hkl
169820	2015-10-29	cif/ hkl/ Adding structures of 2241225 via cif-deposit CGI script.	2241225.cif 2241225.hkl