Crystallography Open Database

Information card for entry 1547481

Preview

Coordinates	1547481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H55 Ca F9 Mn3 N6 O20 S3
Calculated formula	C68 H55 Ca F9 Mn3 N6 O20 S3
SMILES	[Ca]1234([O]56[Mn]789([n]%10c(C%11%12c%13c(c%14cc%15cc(c%14)c%14c(cccc%14)C%14(c%16cccc[n]7%16)c7cccc[n]7[Mn]75([n]5c(C%16(c%17c%15cccc%17)c%15cccc[n]%15[Mn]6([n]6ccccc%116)([O]7%16)([O]9%12)[O]=C(C)O3)cccc5)([O]8%14)[O]=C(C)O2)cccc%13)cccc%10)O1)([O](CC[O]4C)C)OS(=O)(C(F)(F)F)=O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
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	13.5027 ± 0.0013 Å
b	19.1805 ± 0.0017 Å
c	27.433 ± 0.003 Å
α	90°
β	91.337 ± 0.004°
γ	90°
Cell volume	7102.9 ± 1.2 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	0.1357
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.901
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
201511 (current)	2017-09-29	cif/ Adding structures of 1547481 via cif-deposit CGI script.	1547481.cif