Crystallography Open Database

Information card for entry 7115059

Preview

Coordinates	7115059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H60 Cl2 Fe Li N2 O2
Calculated formula	C37 H60 Cl2 Fe Li N2 O2
SMILES	[Fe]12([Cl][Li]([Cl]1)([O](CC)CC)[O](CC)CC)[N](=C(C)C=C(N2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Tuning metal coordination number by ancillary ligand steric effects: synthesis of a three-coordinate iron(ii) complex
Authors of publication	Smith, Jeremy M.; Lachicotte, Rene J.; Holland, Patrick L.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	17
Pages of publication	1542
a	12.0855 ± 0.0012 Å
b	21.241 ± 0.002 Å
c	15.8835 ± 0.0015 Å
α	90°
β	99.674 ± 0.002°
γ	90°
Cell volume	4019.4 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.1261
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
180264 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115059.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 {}'	7115059.cif
118509	2014-06-30	cif/ Adding structures of 7115057, 7115058, 7115059, 7115060, 7115061 via cif-deposit CGI script.	7115059.cif