Crystallography Open Database

Information card for entry 4123499

Preview

Coordinates	4123499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C228 H162 O32 Zr6
Calculated formula	C157.5 H132 O32 Zr6
Title of publication	Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory.
Authors of publication	Wang, Timothy C.; Bury, Wojciech; Gómez-Gualdrón, Diego A; Vermeulen, Nicolaas A.; Mondloch, Joseph E.; Deria, Pravas; Zhang, Kainan; Moghadam, Peyman Z.; Sarjeant, Amy A.; Snurr, Randall Q.; Stoddart, J. Fraser; Hupp, Joseph T.; Farha, Omar K.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	10
Pages of publication	3585 - 3591
a	24.305 ± 0.0009 Å
b	24.305 ± 0.0009 Å
c	24.305 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	14357.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.1249
Residual factor for significantly intense reflections	0.1183
Weighted residual factors for significantly intense reflections	0.3845
Weighted residual factors for all reflections included in the refinement	0.4034
Goodness-of-fit parameter for all reflections included in the refinement	2.104
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
179036 (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 4/12/34.	4123499.cif
134798	2015-04-04	cif/ Updating files of 4123497, 4123498, 4123499, 4123500 Original log message: Adding full bibliography for 4123497--4123500.cif.	4123499.cif
133722	2015-03-10	cif/ Adding structures of 4123499 via cif-deposit CGI script.	4123499.cif