Crystallography Open Database

Information card for entry 7212593

Preview

Coordinates	7212593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 B3 F12 Fe N13 O
Calculated formula	C34 H30 B3 F12 Fe N13 O
Title of publication	Supramolecular lattice-solvent control of iron(ii) spin transition parameters
Authors of publication	Šalitroš, Ivan; Pavlik, Ján; Boča, Roman; Fuhr, Olaf; Rajadurai, Chandrasekar; Ruben, Mario
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	2361
a	15.177 ± 0.003 Å
b	17.099 ± 0.0019 Å
c	16.797 ± 0.003 Å
α	90°
β	111.742 ± 0.014°
γ	90°
Cell volume	4048.9 ± 1.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
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	0.082
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.2111
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180456 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/25.	7212593.cif
93134	2014-01-12	cif/ Adding structures of 7212591, 7212592, 7212593 via cif-deposit CGI script.	7212593.cif