Crystallography Open Database

Information card for entry 2235325

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Structure parameters

Chemical name	<i>catena</i>-Poly[[diaquanickel(II)]-bis(μ-2-{[5-(pyridin-4-yl)-1,3,4- oxadiazol-2-yl]sulfanyl}acetato)]
Formula	C18 H16 N6 Ni O8 S2
Calculated formula	C18 H16 N6 Ni O8 S2
SMILES	[Ni]1([OH2])([OH2])(OC(=O)CSc2oc(nn2)c2cc[n](cc2)[Ni](OC(=O)CSc2oc(nn2)c2cc[n]1cc2)([OH2])[OH2])(OC(=O)CSc1oc(nn1)c1ccncc1)[n]1ccc(cc1)c1nnc(o1)SCC(=O)[O-]
Title of publication	<i>catena</i>-Poly[[diaquanickel(II)]-bis(μ-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetato)]
Authors of publication	Gao, Ru-Qin; Xia, Chao-Hui; Li, Guo-Ting
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	6
Pages of publication	m763 - m764
a	11.8862 ± 0.0018 Å
b	5.6431 ± 0.0009 Å
c	15.5 ± 0.002 Å
α	90°
β	95.687 ± 0.002°
γ	90°
Cell volume	1034.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
211196 (current)	2018-09-27	cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries.	2235325.cif 2235325.hkl
181275	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 2/23/53.	2235325.cif 2235325.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2235325.cif 2235325.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2235325.cif 2235325.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.	2235325.cif 2235325.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2235325.cif 2235325.hkl
62012	2012-07-05	cif/ Adding structures of 2235325 via cif-deposit CGI script.	2235325.cif