Crystallography Open Database

Information card for entry 7013392

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Coordinates	7013392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 N4 O4 S2 Zn
Calculated formula	C12 H16 N4 O4 S2 Zn
Title of publication	Zinc dicarboxylate polymers and dimers: thiourea substitution as a tool in supramolecular synthesis
Authors of publication	Burke, Nichola J.; Burrows, Andrew D.; Donovan, Adele S.; Harrington, Ross W.; Mahon, Mary F.; Price, Caroline E.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	20
Pages of publication	3840
a	11.081 ± 0.0001 Å
b	22.715 ± 0.0003 Å
c	13.847 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3485.36 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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