Crystallography Open Database

Information card for entry 7116560

Preview

Coordinates	7116560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Cl2 Fe N5 O2
Calculated formula	C23 H21 Cl2 Fe N5 O2
SMILES	[Fe]1234(Cl)(Cl)[O]=C(N[N]3=C(c3[n]2c(ccc3)C(=[N]4NC(=[O]1)c1ccccc1)C)C)c1ccccc1
Title of publication	Single-ion magnet behaviour of heptacoordinated Fe(II) complexes: on the importance of supramolecular organization
Authors of publication	Arun Kumar Bar; Celine Pichon; Nayanmoni Gogoi; Carine Duhayon; S. Ramasesha; Jean-Pascal Sutter
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	3616
a	8.6132 ± 0.0004 Å
b	13.1321 ± 0.0006 Å
c	22.5986 ± 0.001 Å
α	90°
β	108.557 ± 0.002°
γ	90°
Cell volume	2423.22 ± 0.19 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for all reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0334
Weighted residual factors for all reflections included in the refinement	0.0327
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7116560.cif
131836	2015-02-13	cif/ Adding structures of 7116558, 7116559, 7116560 via cif-deposit CGI script.	7116560.cif