Crystallography Open Database

Information card for entry 2226316

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Structure parameters

Chemical name	Hexaaquamagnesium(II) bis{[2-(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]acetate}
Formula	C18 H26 Mg N8 O10 S2
Calculated formula	C18 H26 Mg N8 O10 S2
SMILES	C(=O)(CSc1nnnn1c1ccccc1)[O-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(=O)(CSc1n(c2ccccc2)nnn1)[O-]
Title of publication	Hexaaquamagnesium(II) bis{[2-(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]acetate}
Authors of publication	Fu, Chun-Hua; Zhou, Xiang; Yu, Qing; Bian, He-Dong
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	6
Pages of publication	m657
a	6.838 ± 0.0014 Å
b	7.522 ± 0.0015 Å
c	13.556 ± 0.003 Å
α	92.57 ± 0.03°
β	99.14 ± 0.03°
γ	100.07 ± 0.03°
Cell volume	675.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
181184 (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 2/22/63.	2226316.cif 2226316.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.	2226316.cif 2226316.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2226316.cif 2226316.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.	2226316.cif 2226316.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226316.cif 2226316.hkl
1452	2010-10-08	hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt.	2226316.cif 2226316.hkl
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2226316.cif