Crystallography Open Database

Information card for entry 7701813

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Coordinates	7701813.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis-[4,6-di(pyrazol-1-yl)pyrimidine]-di[isothiocyanato]iron(II)
Formula	C22 H16 Fe N14 S2
Calculated formula	C22 H16 Fe N14 S2
Title of publication	Molecular Squares, Coordination Polymers and Mononuclear Complexes Supported by 2,4-Dipyrazolyl-6H-1,3,5-triazine and 4,6-Dipyrazolylpyrimidine Ligands
Authors of publication	Capel Berdiell, Izar; Farmiloe, Sarah E.; Kulmaczewski, Rafal; Halcrow, Malcolm
Journal of publication	Dalton Transactions
Year of publication	2019
a	8.1002 ± 0.0004 Å
b	11.565 ± 0.0006 Å
c	14.0754 ± 0.0007 Å
α	101.393 ± 0.004°
β	93.048 ± 0.004°
γ	91.065 ± 0.004°
Cell volume	1290.19 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
223398 (current)	2019-11-06	cif/ Adding structures of 7701808, 7701809, 7701810, 7701811, 7701812, 7701813, 7701814, 7701815, 7701816, 7701817, 7701818, 7701819, 7701820, 7701821, 7701822, 7701823, 7701824, 7701825, 7701826, 7701827, 7701828 via cif-deposit CGI script.	7701813.cif