Crystallography Open Database

Information card for entry 4511810

Preview

Coordinates	4511810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Cl2 F6 Fe O2
Calculated formula	C20 H12 Cl2 F6 Fe O2
SMILES	[Fe]12345678([c]9(C(=O)c%10c(Cl)cccc%10Cl)[cH]4[cH]8[cH]3[cH]59)[cH]3[c]1([cH]2[cH]7[cH]63)C(O)(C(F)(F)F)C(F)(F)F
Title of publication	Toward the Construction of 3D Dipeptide‒Metal Frameworks
Authors of publication	Emami, Seyedali; Paz, Filipe A. Almeida; Mendes, Adélio; Gales, Luís
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4777
a	7.806 ± 0.005 Å
b	20.715 ± 0.012 Å
c	12.467 ± 0.007 Å
α	90°
β	94.56 ± 0.008°
γ	90°
Cell volume	2010 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179665 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18.	4511810.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4511810.cif
122845	2014-09-06	cif/ Updating files of 4511807, 4511808, 4511809, 4511810, 4511811, 4511812 Original log message: Adding full bibliography for 4511807--4511812.cif.	4511810.cif
122358	2014-08-22	cif/ Adding structures of 4511810 via cif-deposit CGI script.	4511810.cif