Crystallography Open Database

Information card for entry 7224622

Preview

Coordinates	7224622.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tris[dipyrido[3,2-a:23-c]benzo[i]phenazine]iron(II) di-tetrafluoroborate hydrate tris-methanol solvate
Formula	C69 H50 B2 F8 Fe N12 O4
Calculated formula	C67.5 H42 B2 F8 Fe N12 O2.2
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	9.7973 ± 0.0002 Å
b	23.8139 ± 0.0008 Å
c	27.5891 ± 0.0006 Å
α	95.037 ± 0.002°
β	98.452 ± 0.002°
γ	93.612 ± 0.002°
Cell volume	6323.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1237
Residual factor for significantly intense reflections	0.0851
Weighted residual factors for significantly intense reflections	0.2313
Weighted residual factors for all reflections included in the refinement	0.2698
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7224622.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.	7224622.cif