Crystallography Open Database

Information card for entry 4330600

Preview

Coordinates	4330600.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis{2,7,12-trimethoxy-3,8,13-tris(4-N-oxide-pyridyloxy) -10,15-dihydro-5H-tribenzo[a,d,g]cyclononatriene} zinc(II) tetrafluoroborate N-methylpyrrolidone clathrate
Formula	C84 H66 B F4 N6 O24 Zn
Calculated formula	C84 H66 N6 O24 Zn
Title of publication	Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
Authors of publication	James J. Henkelis; Sarah A. Barnett; Lindsay P. Harding; Michaele J. Hardie
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10657 - 10674
a	17.44 ± 0.03 Å
b	17.54 ± 0.04 Å
c	18.13 ± 0.03 Å
α	100.28 ± 0.08°
β	101.91 ± 0.06°
γ	118.8 ± 0.06°
Cell volume	4499 ± 16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.126
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1747
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	0.805
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179409 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/06.	4330600.cif
80054	2013-04-06	cif/ Adding structures of 4330600 via cif-deposit CGI script.	4330600.cif