Crystallography Open Database

Information card for entry 2231379

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Structure parameters

Chemical name	Bis(μ-3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine- κ^2^<i>N</i>^1^:<i>N</i>^2^)bis[bis(thiocyanato-κ<i>N</i>)zinc]‒ bis(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine- κ<i>N</i>^1^)bis(thiocyanato-κ<i>N</i>)zinc (1/2)
Formula	C32 H48 N32 S8 Zn4
Calculated formula	C32 H48 N32 S8 Zn4
Title of publication	Bis(μ-3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine-κ^2^<i>N</i>^1^:<i>N</i>^2^)bis[bis(thiocyanato-κ<i>N</i>)zinc]‒bis(3,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-amine-κ<i>N</i>^1^)bis(thiocyanato-κ<i>N</i>)zinc (1/2)
Authors of publication	Ge, Hai-Yan; Li, Bao-Long
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	m1100 - m1101
a	8.7665 ± 0.0008 Å
b	9.31 ± 0.0005 Å
c	20.661 ± 0.003 Å
α	92.56 ± 0.009°
β	95.926 ± 0.002°
γ	115.427 ± 0.006°
Cell volume	1507.3 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181235 (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 2/23/13.	2231379.cif 2231379.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.	2231379.cif 2231379.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231379.cif 2231379.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.	2231379.cif 2231379.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231379.cif 2231379.hkl
27297	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231379 via cif-deposit CGI script.	2231379.cif