Crystallography Open Database

Information card for entry 1547488

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Structure parameters

Formula	C72 H65 F9 Mn3 N6 O21 S3 Y
Calculated formula	C72 H65 F9 Mn3 N6 O21 S3 Y
SMILES	[Y]1234([O](CC[O]1C)C)([O]=C(O[Mn]1567[O]8[Mn]9%10%11([O]%12[Mn]%13%14([O]1C(c1c(c%15cc(cc(c%15)c%15c(cccc%15)C%12(c%12[n]%10cccc%12)c%10[n]%13cccc%10)c%10c(C8(c8cccc[n]78)c7[n]%11cccc7)cccc%10)cccc1)(c1[n]6cccc1)c1cccc[n]%141)([O]259)OC(=[O]4)C)[OH]3)C)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.CCOCC
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	14.7253 ± 0.0017 Å
b	25.28 ± 0.003 Å
c	23.717 ± 0.003 Å
α	90°
β	102.212 ± 0.006°
γ	90°
Cell volume	8629 ± 1.8 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	0.0794
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547488.cif
201518	2017-09-29	cif/ Adding structures of 1547488 via cif-deposit CGI script.	1547488.cif