Crystallography Open Database

Information card for entry 4120958

4120957 << 4120958 >> 4120959

Preview

Coordinates	4120958.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TpivPP)(2-MeIm)],2EtOH
Formula	C72 H82 Fe N10 O6
Calculated formula	C72 H82 Fe N10 O6
Title of publication	Correlated Ligand Dynamics in Oxyiron Picket Fence Porphyrins: Structural and Mössbauer Investigations
Authors of publication	Jianfeng Li; Bruce C. Noll; Allen G. Oliver; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15627 - 15641
a	18.6188 ± 0.0009 Å
b	19.3919 ± 0.0009 Å
c	17.9767 ± 0.0009 Å
α	90°
β	90.678 ± 0.002°
γ	90°
Cell volume	6490.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1779
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178986 (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 4/12/09.	4120958.cif
107067	2014-03-17	cif/ Adding structures of 4120958 via cif-deposit CGI script.	4120958.cif