Crystallography Open Database

Information card for entry 4111133

Preview

Coordinates	4111133.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(quindpm)~3~
Formula	C54 H36 Fe N9
Calculated formula	C54 H36 Fe N9
SMILES	c1cn2[Fe]34([n]5cccc5=C(c2c1)c1c2ccccc2ncc1)([n]1cccc1=C(c1cccn31)c1c2ccccc2ncc1)[n]1cccc1=C(c1cccn41)c1c2ccccc2ncc1
Title of publication	Topological Control in Heterometallic Metal-Organic Frameworks by Anion Templating and Metalloligand Design
Authors of publication	Sara R. Halper; Loi Do; Jay R. Stork; Seth M. Cohen
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	15255 - 15268
a	25.335 ± 0.008 Å
b	25.335 ± 0.008 Å
c	14.613 ± 0.009 Å
α	90°
β	90°
γ	120°
Cell volume	8123 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0872
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2468
Weighted residual factors for all reflections included in the refinement	0.2563
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178882 (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 4/11/11.	4111133.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111133.cif
60657	2012-06-15	cif/ Adding structures of 4111133 via cif-deposit CGI script.	4111133.cif