Crystallography Open Database

Information card for entry 1515080

Preview

Coordinates	1515080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H146 Mn5
Calculated formula	C78 H146 Mn5
SMILES	[Mn]1234([MnH6]([Mn]5678[c]9([c]5([cH]6[c]7([cH]89)C(C)(C)C)C(C)(C)C)C(C)(C)C)([Mn]5678[c]9([c]5([cH]6[c]7([cH]89)C(C)(C)C)C(C)(C)C)C(C)(C)C)[Mn]5678[c]9([c]5([cH]6[c]7([cH]89)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]5([c]3([cH]4[c]1([cH]25)C(C)(C)C)C(C)(C)C)C(C)(C)C.CCCCC.CCCCC
Title of publication	Reactivity studies on [Cp′MnX(thf)]2: manganese amide and polyhydride synthesis
Authors of publication	Maekawa, Miyuki; Römelt, Michael; Daniliuc, Constantin G.; Jones, Peter G.; White, Peter S.; Neese, Frank; Walter, Marc D.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	2972
a	27.5131 ± 0.0008 Å
b	12.7588 ± 0.0004 Å
c	25.2896 ± 0.0007 Å
α	90°
β	114.339 ± 0.002°
γ	90°
Cell volume	8088.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0404
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515080.cif
110862	2014-04-20	cif/ Adding structures of 1515079, 1515080, 1515081 via cif-deposit CGI script.	1515080.cif