Crystallography Open Database

Information card for entry 4121460

Preview

Coordinates	4121460.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	MOF-801(SC)
Formula	C48 H24 O81.17 Zr12
Calculated formula	C48 H24 O81.1663 Zr12
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	17.809 ± 0.006 Å
b	17.831 ± 0.006 Å
c	17.812 ± 0.006 Å
α	90.031 ± 0.006°
β	90.182 ± 0.006°
γ	89.999 ± 0.006°
Cell volume	5656 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2137
Residual factor for significantly intense reflections	0.1763
Weighted residual factors for significantly intense reflections	0.3982
Weighted residual factors for all reflections included in the refinement	0.4263
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.6199 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.	4121460.cif
107793	2014-03-22	cif/ Adding structures of 4121460 via cif-deposit CGI script.	4121460.cif