Crystallography Open Database

Information card for entry 4332680

Preview

Coordinates	4332680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H70 Mn6 N4 O24
Calculated formula	C40 H70 Mn6 N4 O24
SMILES	C12(C[O]34[Mn]5678[O]=C(C)O[Mn]93(OC(=O)C)[O]=C(C)O[Mn]3%10%11%12[N](CC[O]%10[Mn]%10%13%144[O]=C(C)O[Mn](OC(=O)C)([O]8%10CC(C[O]69)(C[O]3%13)CC)([O]=C(O[Mn]346([N](CC[O]73)(CCO4)CCO6)[O]5C1)C)[O]%14C2)(CCO%11)CCO%12)CC.C(#N)C.C(#N)C
Title of publication	A Family of [Mn6] Complexes Featuring Tripodal Ligands
Authors of publication	Milios, Constantinos J.; Manoli, Maria; Rajaraman, Gopalan; Mishra, Abhudaya; Budd, Laura E.; White, Fraser; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	17
Pages of publication	6782 - 6793
a	18.4 ± 0.0004 Å
b	19.9266 ± 0.0005 Å
c	15.8408 ± 0.0003 Å
α	90°
β	109.846 ± 0.001°
γ	90°
Cell volume	5463.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0575
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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
179429 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/26.	4332680.cif
98475	2014-01-30	cif/ Adding structures of 4332680 via cif-deposit CGI script.	4332680.cif