Crystallography Open Database

Information card for entry 7215659

Preview

Coordinates	7215659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 Cu N O5 S
Calculated formula	C9 H9 Cu N O5 S
Title of publication	Copper-based coordination polymers from thiophene and furan dicarboxylates with high isosteric heats of hydrogen adsorption
Authors of publication	Yang, Jie; Lutz, Martin; Grzech, Anna; Mulder, Fokko M.; Dingemans, Theo J.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	5121
a	20.0402 ± 0.0006 Å
b	20.0402 ± 0.0006 Å
c	41.6541 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	14487.5 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180487 (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 7/21/56.	7215659.cif
116191	2014-06-07	cif/ Updating files of 7215659, 7215660, 7215661 Original log message: Adding full bibliography for 7215659--7215661.cif.	7215659.cif
112655	2014-05-03	cif/ Adding structures of 7215659, 7215660, 7215661 via cif-deposit CGI script.	7215659.cif