Crystallography Open Database

Information card for entry 7115061

Preview

Coordinates	7115061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H53 Cl Fe N2
Calculated formula	C35 H53 Cl Fe N2
SMILES	C(C1=[N](c2c(cccc2C(C)C)C(C)C)[Fe](N(C(=C1)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)Cl)(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	16.9014 ± 0.0011 Å
b	9.3514 ± 0.0006 Å
c	22.7756 ± 0.0015 Å
α	90°
β	107.237 ± 0.001°
γ	90°
Cell volume	3438 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0523
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	7115061.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 {}'	7115061.cif
118509	2014-06-30	cif/ Adding structures of 7115057, 7115058, 7115059, 7115060, 7115061 via cif-deposit CGI script.	7115061.cif