Crystallography Open Database

Information card for entry 7115057

Preview

Coordinates	7115057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H57 Cl2 Fe Li N2 O2
Calculated formula	C37 H57 Cl2 Fe Li N2 O2
SMILES	[Fe]12([Cl][Li]([Cl]1)([O]1CCCC1)[O]1CCCC1)[N](c1c(cccc1C(C)C)C(C)C)=C(C)C=C(N2c1c(cccc1C(C)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	23.1015 ± 0.0012 Å
b	9.3748 ± 0.0005 Å
c	35.953 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	7786.4 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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.	7115057.cif
118509	2014-06-30	cif/ Adding structures of 7115057, 7115058, 7115059, 7115060, 7115061 via cif-deposit CGI script.	7115057.cif