Crystallography Open Database

Information card for entry 7028206

Preview

Coordinates	7028206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 F3 Mo N6 O6 S Zn
Calculated formula	C33 H39 F3 Mo N6 O6 S Zn
Title of publication	Iron-molybdenum-oxo complexes as initiators for olefin autoxidation with O2.
Authors of publication	Falkenhagen, Jan P.; Limberg, Christian; Demeshko, Serhiy; Horn, Sebastian; Haumann, Michael; Braun, Beatrice; Mebs, Stefan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	2
Pages of publication	806 - 816
a	19.2094 ± 0.0006 Å
b	14.0319 ± 0.0003 Å
c	14.447 ± 0.0004 Å
α	90°
β	106.646 ± 0.002°
γ	90°
Cell volume	3730.92 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1027
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179988 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/82.	7028206.cif
105248	2014-03-12	cif/ Adding structures of 7028205, 7028206, 7028207, 7028208, 7028209, 7028210 via cif-deposit CGI script.	7028206.cif