Crystallography Open Database

Information card for entry 7210784

Preview

Coordinates	7210784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C199 H219 N21 O61 Zn8
Calculated formula	C160 H80 N8 O48 Zn8
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	14.8149 ± 0.0018 Å
b	54.114 ± 0.006 Å
c	9.2584 ± 0.0012 Å
α	90°
β	110.055 ± 0.009°
γ	90°
Cell volume	6972.3 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.2304
Residual factor for significantly intense reflections	0.0953
Weighted residual factors for significantly intense reflections	0.2167
Weighted residual factors for all reflections included in the refinement	0.2623
Goodness-of-fit parameter for all reflections included in the refinement	0.622
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7210784.cif
90122	2013-11-17	cif/ Adding structures of 7210784, 7210785 via cif-deposit CGI script.	7210784.cif