Crystallography Open Database

Information card for entry 1547486

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Coordinates	1547486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67.4 H47.11 F9 Mn3 N7.7 O18 S3 Zn
Calculated formula	C67.404 H47.106 F9 Mn3 N7.702 O18 S3 Zn
SMILES	[Zn]123(O[Mn]4567[O]8C9(c%10c(c%11cc%12cc(c%11)c%11c(C%13%14[O]%15[Mn]8([O]36[Mn]3%15([O]7C(c6[n]4cccc6)(c4[n]3cccc4)c3c%12cccc3)([O]=C(O1)C)[n]1c%13cccc1)([O]=C(O2)C)([n]1c%14cccc1)[n]1c9cccc1)cccc%11)cccc%10)c1[n]5cccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
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	14.3484 ± 0.0008 Å
b	14.3923 ± 0.0007 Å
c	18.5632 ± 0.0009 Å
α	72.643 ± 0.003°
β	73.273 ± 0.003°
γ	70.956 ± 0.003°
Cell volume	3380.7 ± 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	0.1119
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.2216
Goodness-of-fit parameter for all reflections included in the refinement	1.466
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
201516 (current)	2017-09-29	cif/ Adding structures of 1547486 via cif-deposit CGI script.	1547486.cif