Crystallography Open Database

Information card for entry 1547487

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Coordinates	1547487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H90 F12 Mn6 N12 Na2 O31.74 S4
Calculated formula	C126 H90 F12 Mn6 N12 Na2 O31.74 S4
SMILES	[Mn]12345[O]6[Mn]789%10[O]%112[Mn]2%12%13([O]1C(c1c(cccc1)c1cc(cc(c1)c1ccccc1C6(c1[n]4cccc1)c1[n]8cccc1)c1c(C(c4[n]2cccc4)(c2[n]9cccc2)[O]%10%13)cccc1)(c1[n]%12cccc1)c1[n]5cccc1)[O]=C([O]1[Na]%11([OH]7)(OC(=[O]3)C)[O]2C(=[O][Mn]3456[O]7[Mn]89%10%11[O]%12[Mn]%13%14%15([O]38[Na]12([OH]%13)OC(=[O]9)C)[n]1ccccc1C%12(c1[n]%10cccc1)c1c(c2cc(cc(c3c(C7(c7[n]5cccc7)c5[n]%11cccc5)cccc3)c2)c2c(C(c3[n]4cccc3)(c3[n]%14cccc3)[O]6%15)cccc2)cccc1)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.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	13.5641 ± 0.0016 Å
b	15.0073 ± 0.0017 Å
c	16.813 ± 0.002 Å
α	102.848 ± 0.004°
β	109.783 ± 0.004°
γ	93.581 ± 0.004°
Cell volume	3104.3 ± 0.6 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	0.1426
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.434
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
201517 (current)	2017-09-29	cif/ Adding structures of 1547487 via cif-deposit CGI script.	1547487.cif