Crystallography Open Database

Information card for entry 4117630

Preview

Coordinates	4117630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H18 F6 Mg N2 O5
Calculated formula	C29 H18 F6 Mg N2 O5
Title of publication	Insight into the SBU Condensation in Mg Coordination and Supramolecular Frameworks: A Combined Experimental and Theoretical Study
Authors of publication	Ana E. Platero-Prats; Víctor A. de la Peña-O'Shea; Davide M. Proserpio; Natalia Snejko; Enrique Gutiérrez-Puebla; Ángeles Monge
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4762 - 4771
a	20.9727 ± 0.0005 Å
b	9.3428 ± 0.0002 Å
c	27.9724 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5481 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178947 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76.	4117630.cif
74751	2013-03-03	cif/ Adding structures of 4117630 via cif-deposit CGI script.	4117630.cif