Crystallography Open Database

Information card for entry 1519667

1519666 << 1519667 >> 1519668

Preview

Coordinates	1519667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H74 Co3 N8 O32 S2
Calculated formula	C56 H66 Co3 N8 O28 S2
SMILES	[Co](OC(=O)c1cc(S(=O)(=O)[O-])c(C(=O)[O-])cc1)([OH2])([OH2])([OH2])([n]1ccc(cc1)c1ccncc1)[n]1ccc(cc1)c1cc[n]([Co]([OH2])([OH2])([OH2])([OH2])[n]2ccc(c3cc[n]([Co](OC(=O)c4cc(S(=O)(=O)[O-])c(C(=O)[O-])cc4)([OH2])([OH2])([OH2])[n]4ccc(cc4)c4ccncc4)cc3)cc2)cc1.O.O.O.O
Title of publication	Discrete and polymeric complexes formed from cobalt(ii), 4,4′-bipyridine and 2-sulfoterephthalate: synthetic, crystallographic and magnetic studies
Authors of publication	Datta, Amitabha; Massera, Chiara; Clegg, Jack K.; Aromí, Guillem; Aguilà, David; Huang, Jui-Hsien; Chuang, Sheng-Jie
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	4502
a	7.6877 ± 0.0003 Å
b	24.3258 ± 0.0009 Å
c	18.1655 ± 0.0008 Å
α	90°
β	94.185 ± 0.001°
γ	90°
Cell volume	3388.1 ± 0.2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	6
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	0.0489
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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