Crystallography Open Database

Information card for entry 7115028

Preview

Coordinates	7115028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H94 Mg Mn2 O8
Calculated formula	C62 H94 Mg Mn2 O8
SMILES	C12C=CC=[CH]2[Mn]231(C1[CH]2=CC=C1)C1[CH]3=CC=C1.[O]1(CCCC1)[Mg]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C1CCCO1.[CH]12=CC=CC1[Mn]123(C2[CH]1=CC=C2)C1[CH]3=CC=C1.C1CCCO1
Title of publication	The first observation of the [Cp3Mn]‒ anion; structures of hexagonal [(η2-Cp)3MnK·1.5thf] and ion-separated [(η2-Cp)3Mn]2[Mg(thf)6]·2thf
Authors of publication	Bond, Andrew D.; Layfield, Richard A.; MacAllister, Judith A.; Rawson, Jeremy M.; Wright, Dominic S.; McPartlin, Mary
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	19
Pages of publication	1956
a	25.0027 ± 0.0009 Å
b	10.7118 ± 0.0006 Å
c	24.0194 ± 0.001 Å
α	90°
β	112.56 ± 0.002°
γ	90°
Cell volume	5940.7 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1046
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.2092
Weighted residual factors for all reflections included in the refinement	0.2314
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
180264 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115028.cif
118490	2014-06-30	cif/ Adding structures of 7115027, 7115028 via cif-deposit CGI script.	7115028.cif