Crystallography Open Database

Information card for entry 7224623

Preview

Coordinates	7224623.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[1,4,8,9-tetraaza-triphenylene]-di[isothiocyanato]iron(II)di-pyridine solvate
Formula	C40 H26 Fe N12 S2
Calculated formula	C40 H26 Fe N12 S2
Title of publication	Structures and spin states of crystalline [Fe(NCS)2L2] and [FeL3]2+complexes (L = an annelated 1,10-phenanthroline derivative)
Authors of publication	Kulmaczewski, Rafal; Halcrow, Malcolm A.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	2570
a	13.3521 ± 0.0004 Å
b	16.1985 ± 0.0005 Å
c	17.4429 ± 0.0004 Å
α	90°
β	110.287 ± 0.003°
γ	90°
Cell volume	3538.6 ± 0.19 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
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	0.07
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
181618 (current)	2016-04-05	cif/ Updating files of 7224614, 7224615, 7224616, 7224617, 7224618, 7224619, 7224620, 7224621, 7224622, 7224623, 7224624, 7224625 Original log message: Adding full bibliography for 7224614--7224625.cif.	7224623.cif
178290	2016-03-18	cif/ Adding structures of 7224614, 7224615, 7224616, 7224617, 7224618, 7224619, 7224620, 7224621, 7224622, 7224623, 7224624, 7224625 via cif-deposit CGI script.	7224623.cif