Crystallography Open Database

Information card for entry 7210785

Preview

Coordinates	7210785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H59 Br N7 O18 Zn2
Calculated formula	C40 H24 Br N2 O13 Zn2
Title of publication	A zwitterionic metal‒organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies
Authors of publication	Lalonde, Marianne B.; Getman, Rachel B.; Lee, Jeong Yong; Roberts, John M.; Sarjeant, Amy A.; Scheidt, Karl A.; Georgiev, Peter A.; Embs, Jan P.; Eckert, Juergen; Farha, Omar K.; Snurr, Randall Q.; Hupp, Joseph T.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	45
Pages of publication	9408
a	9.2506 ± 0.0006 Å
b	14.4032 ± 0.001 Å
c	27.384 ± 0.002 Å
α	97.587 ± 0.006°
β	93.139 ± 0.006°
γ	106.92 ± 0.005°
Cell volume	3443.4 ± 0.4 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	0.1351
Residual factor for significantly intense reflections	0.0903
Weighted residual factors for significantly intense reflections	0.2221
Weighted residual factors for all reflections included in the refinement	0.2452
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180438 (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 7/21/07.	7210785.cif
90122	2013-11-17	cif/ Adding structures of 7210784, 7210785 via cif-deposit CGI script.	7210785.cif