Crystallography Open Database

Information card for entry 4120961

4120960 << 4120961 >> 4120962

Preview

Coordinates	4120961.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TpivPP)(2-MeIm)(O2)],1.8EtOH
Formula	C71.6 H80.8 Fe N10 O7.8
Calculated formula	C71.6 H80.8 Fe N10 O7.8
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	18.7022 ± 0.0006 Å
b	19.4689 ± 0.0007 Å
c	17.7991 ± 0.0006 Å
α	90°
β	91.631 ± 0.002°
γ	90°
Cell volume	6478.2 ± 0.4 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	0.0774
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1791
Weighted residual factors for all reflections included in the refinement	0.1813
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
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.	4120961.cif
107070	2014-03-17	cif/ Adding structures of 4120961 via cif-deposit CGI script.	4120961.cif