Crystallography Open Database

Information card for entry 4118021

Preview

Coordinates	4118021.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,4-dimethoxybenzylamine-derived pentameric iron(II) helicate
Formula	C240 H234 Cl F45 Fe5 N37 O20 P7.5
Calculated formula	C240 H234 Cl F45 Fe5 N37 O20 P7.5
Title of publication	Pentameric Circular Iron(II) Double Helicates and a Molecular Pentafoil Knot
Authors of publication	Jean-François Ayme; Jonathon E. Beves; David A. Leigh; Roy T. McBurney; Kari Rissanen; David Schultz
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9488 - 9497
a	34.023 ± 0.002 Å
b	23.7143 ± 0.0018 Å
c	36.537 ± 0.002 Å
α	90°
β	94.386 ± 0.002°
γ	90°
Cell volume	29393 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1561
Residual factor for significantly intense reflections	0.1392
Weighted residual factors for significantly intense reflections	0.3627
Weighted residual factors for all reflections included in the refinement	0.3835
Goodness-of-fit parameter for all reflections included in the refinement	1.411
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4118021.cif
75166	2013-03-08	cif/ Adding structures of 4118021 via cif-deposit CGI script.	4118021.cif