Crystallography Open Database

Information card for entry 1547483

Preview

Coordinates	1547483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H65 Ca F6 Mn3 N6 O19 S2
Calculated formula	C76 H65 Ca F6 Mn3 N6 O19 S2
SMILES	[Mn]1234([O]56[Mn]789%10[O]=C(O[Ca]5%11%12([O](C)CC[O]%12C)(OS(=O)(=O)C(F)(F)F)OC(=[O][Mn]65%12%13[O]%10C(c6c(c%10cc(c%14c(cccc%14)C([O]15)(c1[n]2cccc1)c1[n]%12cccc1)cc(c%10)c1c(cccc1)C([O]74)(c1[n]8cccc1)c1[n]3cccc1)cccc6)(c1[n]%13cccc1)c1[n]9cccc1)C)C)O%11.S(=O)(=O)([O-])C(F)(F)F.O(C)CCOC.CCCCC
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	11.679 ± 0.0004 Å
b	27.0308 ± 0.0009 Å
c	25.7452 ± 0.0009 Å
α	90°
β	93.682 ± 0.002°
γ	90°
Cell volume	8110.8 ± 0.5 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	0.1808
Residual factor for significantly intense reflections	0.0939
Weighted residual factors for significantly intense reflections	0.2338
Weighted residual factors for all reflections included in the refinement	0.2615
Goodness-of-fit parameter for all reflections included in the refinement	1.351
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
201513 (current)	2017-09-29	cif/ Adding structures of 1547483 via cif-deposit CGI script.	1547483.cif