Crystallography Open Database

Information card for entry 1547482

Preview

Coordinates	1547482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H45 Ca F9 Mn3 N6 O21 S3
Calculated formula	C64 H45 Ca F9 Mn3 N6 O21 S3
SMILES	[Mn]12345[O]67[Mn]89%10%11[OH][Ca]7([O]=C(O[Mn]7%12%136[O]8C(c6ccccc6c6cc(c8c(cccc8)C([O]17)(c1[n]%12cccc1)c1[n]4cccc1)cc(c6)c1c(cccc1)C([O]29)(c1[n]%10cccc1)c1[n]3cccc1)(c1[n]%11cccc1)c1[n]%13cccc1)C)([O]=C(O5)C)([OH2])([OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
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	14.7053 ± 0.0008 Å
b	14.7735 ± 0.0008 Å
c	18.5085 ± 0.0011 Å
α	69.988 ± 0.003°
β	72.802 ± 0.003°
γ	69.91 ± 0.002°
Cell volume	3475.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	1.669
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
201512 (current)	2017-09-29	cif/ Adding structures of 1547482 via cif-deposit CGI script.	1547482.cif