Crystallography Open Database

Information card for entry 4001755

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Structure parameters

Formula	C11 H18 N2 O7 S Zn0.5
Calculated formula	C11 H18 N2 O7 S Zn0.5
SMILES	[OH2][Zn]([n]1ccc(cc1)c1ccncc1)([n]1ccc(cc1)c1ccncc1)([OH2])([OH2])[OH2].[O-]S(=O)(=O)CCS(=O)(=O)[O-].O.O.O.O
Title of publication	A Cationic Metal–Organic Solid Solution Based on Co(II) and Zn(II) for Chromate Trapping
Authors of publication	Fei, Honghan; Han, Cari S.; Robins, Jeremy C.; Oliver, Scott R. J.
Journal of publication	Chemistry of Materials
Year of publication	2013
Journal volume	25
Journal issue	5
Pages of publication	647
a	11.7309 ± 0.0015 Å
b	6.8571 ± 0.0009 Å
c	18.701 ± 0.002 Å
α	90°
β	95.331 ± 0.002°
γ	90°
Cell volume	1497.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.041
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4001755.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4001755.cif
85675	2013-05-07	cif/ Adding structures of 4001754, 4001755 via cif-deposit CGI script.	4001755.cif