Crystallography Open Database

Information card for entry 7231033

Preview

Coordinates	7231033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H64 Fe N12 O7
Calculated formula	C65 H59 Fe N12 O6
Title of publication	Iron(ii) and cobalt(ii) complexes based on anionic phenanthroline-imidazolate ligands: reversible single-crystal-to-single-crystal transformations
Authors of publication	Abhervé, Alexandre; Benmansour, Samia; Gómez-García, Carlos José; Avarvari, Narcis
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	29
Pages of publication	4141
a	16.9172 ± 0.0002 Å
b	16.9172 ± 0.0002 Å
c	17.9975 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	4460.67 ± 0.11 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228877 (current)	2019-11-17	cif/ Updating files of 7231033, 7231034, 7231035, 7231036, 7231037, 7231038 Original log message: Adding full bibliography for 7231033--7231038.cif.	7231033.cif
208671	2018-06-27	cif/ Adding structures of 7231033, 7231034, 7231035, 7231036, 7231037, 7231038 via cif-deposit CGI script.	7231033.cif