Crystallography Open Database

Information card for entry 4120957

4120956 << 4120957 >> 4120958

Preview

Coordinates	4120957.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TpivPP)(2-MeIm)0.65(O2)],EtOH
Formula	C70 H76 Fe N10 O6.3
Calculated formula	C70 H76 Fe N10 O6.29
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	18.8982 ± 0.0019 Å
b	19.479 ± 0.002 Å
c	18.313 ± 0.002 Å
α	90°
β	91.743 ± 0.004°
γ	90°
Cell volume	6738.2 ± 1.2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.1019
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.252
Weighted residual factors for all reflections included in the refinement	0.2634
Goodness-of-fit parameter for all reflections included in the refinement	1.185
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.	4120957.cif
107066	2014-03-17	cif/ Adding structures of 4120957 via cif-deposit CGI script.	4120957.cif