Crystallography Open Database

Information card for entry 1519665

1519664 << 1519665 >> 1519666

Preview

Coordinates	1519665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H66 Co3 N10 O24 S2
Calculated formula	C66 H66 Co3 N10 O24 S2
SMILES	[Co]1([n]2ccc(cc2)c2cc[n]([Co]([OH2])([OH2])([n]3ccc(c4cc[n]([Co]5([OH2])([n]6ccc(cc6)c6ccncc6)(OC(=O)c6c(S(=O)(=O)O5)cc(cc6)C(=O)[O-])[n]5ccc(c6cc[n]([Co]7([OH2])([n]8ccc(cc8)c8cc[n]([Co]([OH2])([OH2])([OH2])([OH2])[n]9ccc(c%10cc[n]([Co]%11([OH2])([n]%12ccc(cc%12)c%12ccncc%12)OC(=O)c%12c(S(=O)(=O)O%11)cc(cc%12)C(=O)[O-])cc%10)cc9)cc8)([n]8ccc(cc8)c8ccncc8)OC(=O)c8c(S(=O)(=O)O7)cc(cc8)C(=O)[O-])cc6)cc5)cc4)cc3)([OH2])[OH2])cc2)([n]2ccc(cc2)c2ccncc2)([n]2ccc(cc2)c2ccncc2)(OC(=O)c2c(S(=O)(=O)O1)cc(cc2)C(=O)[O-])[OH2].O.O.O.O.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	8.066 ± 0.002 Å
b	11.397 ± 0.002 Å
c	19.555 ± 0.004 Å
α	74.776 ± 0.009°
β	80.442 ± 0.009°
γ	85.17 ± 0.009°
Cell volume	1708.9 ± 0.6 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	0.0657
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1519665.cif
143402	2015-07-10	cif/ Updating files of 1519665, 1519666, 1519667, 1519668, 1519669 Original log message: Adding full bibliography for 1519665--1519669.cif.	1519665.cif
136640	2015-05-16	cif/ Adding structures of 1519665, 1519666, 1519667, 1519668, 1519669 via cif-deposit CGI script.	1519665.cif