Crystallography Open Database

Information card for entry 4121467

Preview

Coordinates	4121467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 N0.67 O39.67 Zr6
Calculated formula	C94.9998 N0.6666 O39.6666 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	23.9651 ± 0.0011 Å
b	29.2842 ± 0.0013 Å
c	17.3545 ± 0.0009 Å
α	90°
β	96.301 ± 0.002°
γ	90°
Cell volume	12105.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.2086
Weighted residual factors for all reflections included in the refinement	0.2288
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
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.	4121467.cif
107800	2014-03-22	cif/ Adding structures of 4121467 via cif-deposit CGI script.	4121467.cif