Crystallography Open Database

Information card for entry 4120604

4120603 << 4120604 >> 4120605

Preview

Coordinates	4120604.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(PPL)FeFeCl
Formula	C21 H24 Cl Fe2 N7
Calculated formula	C21 H24 Cl Fe2 N7
SMILES	[Fe]1234[Fe]56(Cl)[n]7c(N2CC[N]1(CCN3c1cccc[n]51)CCN4c1cccc[n]61)cccc7
Title of publication	Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt.
Authors of publication	Tereniak, Stephen J.; Carlson, Rebecca K.; Clouston, Laura J.; Young, Jr, Victor G; Bill, Eckhard; Maurice, Rémi; Chen, Yu-Sheng; Kim, Hyun Jung; Gagliardi, Laura; Lu, Connie C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	5
Pages of publication	1842 - 1855
a	9.206 ± 0.003 Å
b	12.673 ± 0.003 Å
c	18.423 ± 0.005 Å
α	90°
β	100.544 ± 0.003°
γ	90°
Cell volume	2113.1 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0275
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
178983 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120604.cif
106618	2014-03-15	cif/ Adding structures of 4120601, 4120602, 4120603, 4120604, 4120605, 4120606 via cif-deposit CGI script.	4120604.cif