Crystallography Open Database

Information card for entry 4329555

Preview

Coordinates	4329555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C288 H168 Cl6 Fe6 N24 O150 Zr18
Calculated formula	C288 H168 Cl6 Fe6 N24 O150 Zr18
Title of publication	Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal-Organic Frameworks
Authors of publication	William Morris; Boris Volosskiy; Selcuk Demir; Felipe Gándara; Psaras L. McGrier; Hiroyasu Furukawa; Duilio Cascio; J. Fraser Stoddart; Omar M. Yaghi
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6443 - 6445
a	42.68 ± 0.006 Å
b	42.68 ± 0.006 Å
c	16.66 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	26282 ± 7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	191
Hermann-Mauguin space group symbol	P 6/m m m
Hall space group symbol	-P 6 2
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2096
Weighted residual factors for all reflections included in the refinement	0.2208
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.9201 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179398 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/95.	4329555.cif
78612	2013-04-02	cif/ Adding structures of 4329555 via cif-deposit CGI script.	4329555.cif