Crystallography Open Database

Information card for entry 4121459

Preview

Coordinates	4121459.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	MOF-801
Formula	C24 H12 O32 Zr6
Calculated formula	C24 H12 O32 Zr6
Title of publication	Water adsorption in porous metal-organic frameworks and related materials.
Authors of publication	Furukawa, Hiroyasu; Gándara, Felipe; Zhang, Yue-Biao; Jiang, Juncong; Queen, Wendy L.; Hudson, Matthew R.; Yaghi, Omar M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	11
Pages of publication	4369 - 4381
a	17.8348 ± 0.0017 Å
b	17.8348 ± 0.0017 Å
c	17.8348 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5672.9 ± 0.9 Å³
Cell temperature	363.15 K
Ambient diffraction temperature	363.15 K
Number of distinct elements	4
Space group number	201
Hermann-Mauguin space group symbol	P n -3
Hall space group symbol	-P 2ab 2bc 3
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.7749 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179016 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/14.	4121459.cif
107792	2014-03-22	cif/ Adding structures of 4121459 via cif-deposit CGI script.	4121459.cif