Crystallography Open Database

Information card for entry 4069431

Preview

Coordinates	4069431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H122 B4 K2 Mn3 N24 O20
Calculated formula	C90 H122 B4 K2 Mn3 N24 O20
Title of publication	Photochemistry of Cymantrenyl Scorpionates: Formation of a Novel Tritopic Cyclopentadienyl/Scorpionate Hybrid Ligand
Authors of publication	Kunz, Kerstin; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	10
Pages of publication	3079
a	12.115 ± 0.002 Å
b	17.307 ± 0.002 Å
c	27.462 ± 0.005 Å
α	90°
β	95.284 ± 0.014°
γ	90°
Cell volume	5733.6 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.3623
Residual factor for significantly intense reflections	0.129
Weighted residual factors for significantly intense reflections	0.2568
Weighted residual factors for all reflections included in the refinement	0.3754
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
178583 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/94.	4069431.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	4069431.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069431.cif
40292	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069427, 4069428, 4069429, 4069430, 4069431, 4069432 via cif-deposit CGI script.	4069431.cif