Crystallography Open Database

Information card for entry 7113070

Preview

Coordinates	7113070.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Zn!4$(mu!4$-O)(L)!3$(DMF)!2$).(DMF)!1.25$.(H!2$O) (L = 1,3- azulene dicarboxylate)
Chemical name	[Zn~4~(μ~4~-O)(<i>L</i>)~3~(DMF)~2~].(DMF)~1.25~.(H~2~O) [L = 1,3-azulene dicarboxylate]
Formula	C183 H171 N13 O69 Zn16
Calculated formula	C183 H163 N13 O69 Zn16
Title of publication	Azulene based metal-organic frameworks for strong adsorption of H2.
Authors of publication	Barman, Samir; Furukawa, Hiroyasu; Blacque, Olivier; Venkatesan, Koushik; Yaghi, Omar M.; Berke, Heinz
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	42
Pages of publication	7981 - 7983
a	17.2344 ± 0.0006 Å
b	17.2237 ± 0.0006 Å
c	17.2923 ± 0.0007 Å
α	90°
β	90.548 ± 0.004°
γ	90°
Cell volume	5132.8 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	0.843
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113070.cif
112238	2014-04-30	cif/ Adding structures of 7113069, 7113070 via cif-deposit CGI script.	7113070.cif