Crystallography Open Database

Information card for entry 7210936

Preview

Coordinates	7210936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H66 Co2 N2 O20
Calculated formula	C70 H46 Co2 N2 O20
SMILES	C(=O)(c1ccc(cc1)C#Cc1c2ccccc2c(c2ccccc12)C#Cc1ccc(cc1)C(=O)[O-])O[Co]1([OH2])([OH2])([OH2][Co](OC(=O)c2ccc(cc2)C#Cc2c3ccccc3c(c3ccccc23)C#Cc2ccc(cc2)C(=O)[O-])([OH2])([OH2]1)([OH2])[OH2])[OH2].N(C)(C)C=O.O.N(C)(C)C=O.O
Title of publication	Various crystal structures based on 4,4′-(diethynylanthracene-9,10-diyl) dibenzoic acid: from 0D dimer to 3D net framework
Authors of publication	Yu, Fan; Zhang, Yu-Min; Guo, Yan-Hua; Li, Ai-Hua; Yu, Guo-Xian; Li, Bao
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	41
Pages of publication	8273
a	24.117 ± 0.005 Å
b	7.1088 ± 0.0014 Å
c	19.077 ± 0.004 Å
α	90°
β	112.94 ± 0.03°
γ	90°
Cell volume	3012 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1658
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180440 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/09.	7210936.cif
90158	2013-11-17	cif/ Adding structures of 7210936, 7210937, 7210938 via cif-deposit CGI script.	7210936.cif