Crystallography Open Database

Information card for entry 2233432

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Structure parameters

Chemical name	Bis[(1<i>S</i>,1'<i>S</i>)-1,1'-(4-amino-4<i>H</i>-1,2,4-triazole-3,5- diyl)diethanol-κ<i>N</i>^1^]bis(nitrato-κ<i>O</i>)zinc
Formula	C12 H24 N10 O10 Zn
Calculated formula	C12 H24 N10 O10 Zn
SMILES	[Zn]([n]1c([C@H](C)O)n(c([C@H](C)O)n1)N)([n]1c([C@H](C)O)n(c([C@H](C)O)n1)N)(ON(=O)=O)ON(=O)=O
Title of publication	Bis[(1<i>S</i>,1'<i>S</i>)-1,1'-(4-amino-4<i>H</i>-1,2,4-triazole-3,5-diyl)diethanol-κ<i>N</i>^1^]bis(nitrato-κ<i>O</i>)zinc
Authors of publication	Liu, Xun-Gao; Shen, Liang; Cai, Qi-Suo; Luo, Ma
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m191 - m192
a	12.1252 ± 0.0007 Å
b	12.1252 ± 0.0007 Å
c	14.6108 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2148.1 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0884
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
181256 (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 2/23/34.	2233432.cif 2233432.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.	2233432.cif 2233432.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233432.cif 2233432.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.	2233432.cif 2233432.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2233432.cif 2233432.hkl
38225	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2233432 via cif-deposit CGI script.	2233432.cif