Crystallography Open Database

Information card for entry 4507948

Preview

Coordinates	4507948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H33 Br2 N2 O14 Zn2
Calculated formula	C61.12 H33.36 Br2 N2 O14 Zn2
Title of publication	Design, Synthesis, Characterization, and Catalytic Properties of a Large-Pore Metal-Organic Framework Possessing Single-Site Vanadyl(monocatecholate) Moieties
Authors of publication	Nguyen, Huong Giang T.; Weston, Mitchell H.; Sarjeant, Amy A.; Gardner, Daniel M.; An, Zhi; Carmieli, Raanan; Wasielewski, Michael R.; Farha, Omar K.; Hupp, Joseph T.; Nguyen, SonBinh T.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3528
a	10.9619 ± 0.0011 Å
b	16.0098 ± 0.0014 Å
c	23.383 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4103.7 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.1584
Residual factor for significantly intense reflections	0.1208
Weighted residual factors for significantly intense reflections	0.3308
Weighted residual factors for all reflections included in the refinement	0.3582
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179615 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/79.	4507948.cif
87766	2013-08-27	cif/ Adding structures of 4507948 via cif-deposit CGI script.	4507948.cif