Crystallography Open Database

Information card for entry 4510739

Preview

Coordinates	4510739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H81 Br N10 O15 Zn
Calculated formula	C27 H18 Br N O6 Zn
Title of publication	Tuning the Hydrophobicity of Zinc Dipyridyl Paddlewheel Metal‒Organic Frameworks for Selective Sorption
Authors of publication	Weston, Mitchell H.; Delaquil, Amelia A.; Sarjeant, Amy A.; Farha, Omar K.; Hupp, Joseph T.; Nguyen, SonBinh T.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	7
Pages of publication	2938
a	10.8826 ± 0.0016 Å
b	16.0836 ± 0.0019 Å
c	18.292 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3201.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	47
Hermann-Mauguin space group symbol	P m m m
Hall space group symbol	-P 2 2
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	0.867
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179654 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/07.	4510739.cif
113140	2014-05-08	cif/ Adding structures of 4510739 via cif-deposit CGI script.	4510739.cif