Crystallography Open Database

Information card for entry 1547484

Preview

Coordinates	1547484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H57 Cl2 F9 Mn3 N6 O20 S3 Sr
Calculated formula	C75 H57 Cl2 F9 Mn3 N6 O20 S3 Sr
SMILES	[Mn]1234([O]56[Mn]789%10[O]=C(O[Sr]5%11%12%13([O](C)CC[O]%12C)(OS(=[O]%13)(=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.S(=O)(=O)([O-])C(F)(F)F.ClCCl.CCCCCC
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	16.0744 ± 0.0008 Å
b	26.0588 ± 0.0013 Å
c	20.2364 ± 0.0011 Å
α	90°
β	105.055 ± 0.003°
γ	90°
Cell volume	8185.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.1455
Residual factor for significantly intense reflections	0.1018
Weighted residual factors for significantly intense reflections	0.3081
Weighted residual factors for all reflections included in the refinement	0.3347
Goodness-of-fit parameter for all reflections included in the refinement	1.683
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
201514 (current)	2017-09-29	cif/ Adding structures of 1547484 via cif-deposit CGI script.	1547484.cif