Crystallography Open Database

Information card for entry 4076521

Preview

Coordinates	4076521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H73 Fe N P2
Calculated formula	C56 H73 Fe N P2
SMILES	[P]1(=C(c2[n]3[Fe]41[P](=C(c3ccc2)c1ccccc1)(C)CC(c1c4c(cc(c1)C(C)(C)C)C(C)(C)C)(C)C)c1ccccc1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Redox Chemistry of Bis(phosphaethenyl)pyridine Iron Complexes
Authors of publication	Nakajima, Yumiko; Ozawa, Fumiyuki
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	2009
a	41.171 ± 0.011 Å
b	9.514 ± 0.003 Å
c	27.1 ± 0.015 Å
α	90°
β	107.47 ± 0.015°
γ	90°
Cell volume	10125 ± 7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.2254
Residual factor for significantly intense reflections	0.1195
Weighted residual factors for significantly intense reflections	0.253
Weighted residual factors for all reflections included in the refinement	0.3277
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178654 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/65.	4076521.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4076521.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076521.cif
51990	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076519, 4076520, 4076521 via cif-deposit CGI script.	4076521.cif