Crystallography Open Database

Information card for entry 4308268

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Structure parameters

Common name	CoHA-BPDS-Acetone
Formula	C42 H80 Co2 N12 O24 S6
Calculated formula	C42 H80 Co2 N12 O24 S6
SMILES	c1(ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].[O-]S(=O)(=O)c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.CC(=O)C.[Co]([NH3])([NH3])([NH3])([NH3])([NH3])[NH3].[Co]([NH3])([NH3])([NH3])([NH3])([NH3])[NH3].O.O.c1(ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].CC(=O)C.O.O
Title of publication	Hydrogen-Bonded Metal-Complex Sulfonate (MCS) Inclusion Compounds: Effect of the Guest Molecule on the Host Framework
Authors of publication	Xin-Yi Wang; Rachelle Justice; Slavi C. Sevov
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4626 - 4631
a	7.8111 ± 0.0001 Å
b	13.1879 ± 0.0002 Å
c	15.6203 ± 0.0003 Å
α	101.135 ± 0.001°
β	93.187 ± 0.001°
γ	96.474 ± 0.001°
Cell volume	1563.77 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.044
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4308268.cif
179120	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/82.	4308268.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4308268.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308268.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308268.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308268.cif