Crystallography Open Database

Information card for entry 7045930

Preview

Coordinates	7045930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H78 Cl4 Fe2 N12 O3
Calculated formula	C48 H78 Cl4 Fe2 N12 O3
Title of publication	Spin crossover Fe(ii) complexes of a cross-bridged cyclam derivative.
Authors of publication	Drahoš, Bohuslav; Trávníček, Zdeněk
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	17
Pages of publication	6134 - 6145
a	23.5964 ± 0.0015 Å
b	13.0895 ± 0.0009 Å
c	17.5179 ± 0.0012 Å
α	90°
β	111.314 ± 0.002°
γ	90°
Cell volume	5040.6 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0747
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
229559 (current)	2019-11-17	cif/ Updating files of 7045930, 7045931, 7045932, 7045933 Original log message: Adding full bibliography for 7045930--7045933.cif.	7045930.cif
207139	2018-03-28	cif/ Adding structures of 7045930, 7045931, 7045932, 7045933 via cif-deposit CGI script.	7045930.cif