Crystallography Open Database

Information card for entry 7034155

Preview

Coordinates	7034155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 F6 Fe N5 O2 Sb
Calculated formula	C20 H28 F6 Fe N5 O2 Sb
SMILES	C1(=O)C2(CC2)[NH2][Fe]234([N](CC[N]2(C)Cc2cccc[n]32)(C)Cc2cccc[n]42)O1.F[Sb](F)(F)(F)(F)[F-]
Title of publication	Synthesis and characterization of [Fe(BPMEN)ACC]SbF6: a structural and functional mimic of ACC-oxidase.
Authors of publication	Roux, Y.; Ghattas, W.; Avenier, F.; Guillot, R.; Simaan, A. J.; Mahy, J.-P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	13
Pages of publication	5966 - 5968
a	10.6202 ± 0.0003 Å
b	20.6412 ± 0.0006 Å
c	11.6374 ± 0.0003 Å
α	90°
β	100.196 ± 0.001°
γ	90°
Cell volume	2510.79 ± 0.12 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
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	0.0531
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
180047 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/41.	7034155.cif
134935	2015-04-06	cif/ Updating files of 7034155, 7034156 Original log message: Adding full bibliography for 7034155--7034156.cif.	7034155.cif
132399	2015-02-25	cif/ Adding structures of 7034155, 7034156 via cif-deposit CGI script.	7034155.cif