Crystallography Open Database

Information card for entry 1547485

Preview

Coordinates	1547485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H65 F6 Mn3 N6 O19 S2 Sr
Calculated formula	C76 H65 F6 Mn3 N6 O19 S2 Sr
SMILES	[Mn]1234([O]56[Mn]789%10[O]=C(O[Sr]5%11%12([O](C)CC[O]%12C)(OS(=O)(=O)C(F)(F)F)OC(=[O][Mn]65%12%13[O]%10C(c6c(c%10cc(c%14c(cccc%14)C([O]15)(c1[n]2cccc1)c1[n]%12cccc1)cc(c%10)c1c(cccc1)C([O]74)(c1[n]8cccc1)c1[n]3cccc1)cccc6)(c1[n]%13cccc1)c1[n]9cccc1)C)C)O%11.S(=O)(=O)([O-])C(F)(F)F.O(C)CCOC.CCCCC
Title of publication	Redox-inactive metals modulate the reduction potential in heterometallic manganese-oxido clusters
Authors of publication	Tsui, Emily Y.; Tran, Rosalie; Yano, Junko; Agapie, Theodor
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	293 - 299
a	11.7071 ± 0.0004 Å
b	27.1019 ± 0.0012 Å
c	25.4494 ± 0.0011 Å
α	90°
β	93.564 ± 0.002°
γ	90°
Cell volume	8059.1 ± 0.6 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	0.1584
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
201515 (current)	2017-09-29	cif/ Adding structures of 1547485 via cif-deposit CGI script.	1547485.cif