Crystallography Open Database

Information card for entry 7048549

Preview

Coordinates	7048549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H180 F3 Fe3 K3 N6 O18 Si12
Calculated formula	C72 H180 F3 Fe3 K3 N6 O18 Si12
Title of publication	C-Halide bond cleavage by a two-coordinate iron(i) complex.
Authors of publication	Werncke, C. G.; Pfeiffer, J.; Müller, I; Vendier, L.; Sabo-Etienne, S; Bontemps, S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	5
Pages of publication	1757 - 1765
a	19.1913 ± 0.0005 Å
b	12.5055 ± 0.0003 Å
c	47.8877 ± 0.0013 Å
α	90°
β	92.617 ± 0.001°
γ	90°
Cell volume	11480.9 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0364
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223997 (current)	2019-11-07	cif/ Updating files of 7048542, 7048543, 7048544, 7048545, 7048546, 7048547, 7048548, 7048549 Original log message: Adding full bibliography for 7048542--7048549.cif.	7048549.cif
212961	2019-01-11	cif/ Adding structures of 7048542, 7048543, 7048544, 7048545, 7048546, 7048547, 7048548, 7048549 via cif-deposit CGI script.	7048549.cif