Crystallography Open Database

Information card for entry 7112225

Preview

Coordinates	7112225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H36 Cu3 O15
Calculated formula	C66 H36.0001 Cu3 O15
Title of publication	Polymorphism of metal-organic frameworks: direct comparison of structures and theoretical N2-uptake of topological pto- and tbo-isomers
Authors of publication	Nianyong Zhu; Matthew J. Lennox; Tina Duren; Wolfgang Schmitt
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4207
a	71.4 ± 0.008 Å
b	42.999 ± 0.004 Å
c	42.569 ± 0.004 Å
α	90°
β	126.08 ± 0.02°
γ	90°
Cell volume	105625 ± 3 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1292
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	0.769
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112225.cif
126140	2014-11-01	cif/7/ (saulius@kolibris) Adding DOI prefixes to 64 COD entries.	7112225.cif
108407	2014-04-01	cif/ Adding structures of 7112224, 7112225 via cif-deposit CGI script.	7112225.cif