Crystallography Open Database

Information card for entry 1544065

Preview

Coordinates	1544065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H48 Cu3 O15
Calculated formula	C96 H48 Cu3 O15
Title of publication	Evaluating topologically diverse metal‒organic frameworks for cryo-adsorbed hydrogen storage
Authors of publication	Gómez-Gualdrón, Diego A.; Colón, Yamil J.; Zhang, Xu; Wang, Timothy C.; Chen, Yu-Sheng; Hupp, Joseph T.; Yildirim, Taner; Farha, Omar K.; Zhang, Jian; Snurr, Randall Q.
Journal of publication	Energy Environ. Sci.
Year of publication	2016
Journal volume	9
Journal issue	10
Pages of publication	3279
a	46.744 ± 0.003 Å
b	46.744 ± 0.003 Å
c	46.744 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	102136 ± 11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.1726
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.2874
Weighted residual factors for all reflections included in the refinement	0.3556
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187151 (current)	2016-10-08	cif/ Updating files of 1544063, 1544064, 1544065 Original log message: Adding full bibliography for 1544063--1544065.cif.	1544065.cif
186501	2016-09-10	cif/ Adding structures of 1544063, 1544064, 1544065 via cif-deposit CGI script.	1544065.cif