Crystallography Open Database

Information card for entry 4121461

Preview

Coordinates	4121461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.17 H16 N14.5 O38.92 Zr6
Calculated formula	C39.1666 H16 N14.5 O38.9166 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	39.222 ± 0.003 Å
b	26.018 ± 0.002 Å
c	27.887 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	28458 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121461.cif
107794	2014-03-22	cif/ Adding structures of 4121461 via cif-deposit CGI script.	4121461.cif