Crystallography Open Database

Information card for entry 4121465

Preview

Coordinates	4121465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H36 O36 Zr6
Calculated formula	C62 H32 O35.04 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	14.6766 ± 0.0006 Å
b	14.6766 ± 0.0006 Å
c	28.0033 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	6032 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	87
Hermann-Mauguin space group symbol	I 4/m
Hall space group symbol	-I 4
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1763
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.233
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4121465.cif
107798	2014-03-22	cif/ Adding structures of 4121465 via cif-deposit CGI script.	4121465.cif