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1 Supporting Information Copyright Wiley-VC Verlag Gmb & Co. KGaA, Weinheim, 2008
2 Copper Complexes of Mono- and Ditopic [(Methylthio)methyl]borates: Missing Links and Linked Systems En Route to Copper Enzyme Models. Dipl. Chem. Kai Ruth [a], Dipl. Chem. Sandor Tüllman [a], Dipl. Chem. annes Vitze [a], Dr. Michael Bolte [a], Dr. ans-wolfram Lerner [a], Prof. Dr. Max C. olthausen [a]*, and Prof. Dr. Matthias Wagner [a]* [a] Institut für Anorganische und Analytische Chemie, Johann Wolfgang Goethe-Universität Frankfurt am Main, Max-von-Laue-Straße 7, D Frankfurt, Germany.
3 Crystal Structure Determinations of 3 and 7 Single crystals of 3 and 7 were measured on a STOE IPDS-II diffractometer with graphitemonochromated MoK α radiation. Empirical absorption corrections with program PLATON [1] were performed. The structures were solved by direct methods [2] and refined with full-matrix least-squares on F 2 using the program SELXL97. [3] ydrogen atoms were placed on ideal positions and refined with fixed isotropic displacement parameters using a riding model. [1] A. L. Spek, J. Appl. Crytallogr. 2003, 36, [2] G. M. Sheldrick, Acta Crystallogr. Sect. A. 1990, 46, [3] G. M. Sheldrick, SELXL-97. A Program for the Refinement of Crystal Structures, Universität Göttingen, S
4 Figure 1aS: Molecular structure of 3 in the solid state; displacement ellipsoids at the 50 % probability level. Selected bond lengths (Å) and bond angles (deg): B(1)-C(1) 1.621(4), B(1)- C(11 # ) 1.637(4), B(1)-C(21) 1.639(4), B(1)-S(1) 2.029(3), S(1)-C(11) 1.809(3), S(1)-C(12) 1.807(3), S(2)-C(21) 1.820(3), S(2)-C(22) 1.814(3); C(11 # )-B(1)-S(1) 102.7(2), B(1)-C(11 # )- S(1 # ) 113.1(2), C(11)-S(1)-B(1) 105.2(1). Symmetry transformation used to generate equivalent atoms: #: -x+1,-y+1,-z+1. Figure 1bS: Molecular structure of 7 in the solid state; displacement ellipsoids at the 50 % probability level. Selected bond lengths (Å) and bond angles (deg): B(1)-C(1) 1.613(12), B(1)-C(11) 1.607(13), B(1)-Br(1) 2.097(8), B(1)-S(1 # ) 1.972(10), S(1)-C(1) 1.806(9), S(1)- C(2) 1.795(10); C(1)-B(1)-S(1 # ) 107.3(6), B(1)-C(1)-S(1) 114.5(6), C(1)-S(1)-B(1 # ) 105.8(4). Symmetry transformation used to generate equivalent atoms: #: -x+1,-y,-z. 3S
5 Table 1S. Crystallographic Data for 3 and formula C B 2 S 4 C B 2 Br 2 S 2 Si 2 fw color, shape colorless, plate colorless, plate crystal size (mm) temp (K) 173(2) 173(2) radiation Mo K α, Å Mo K α, Å crystal system monoclinic triclinic space group P2 1 /n P-1 a (Å) (10) (15) b (Å) (6) (15) c (Å) (16) (3) α ( ) (18) β ( ) (8) (18) γ ( ) (17) V (Å 3 ) (19) 705.2(3) Z 2 1 D calcd (g cm -3 ) F(000) µ(mm -1 ) no. of reflns collected no. of indep reflns (R int ) 2097 (0.0722) 2598 (0.1192) no. of reflns obsd (I>2σ(I)) no. of data/restraints/params 2097/0/ /0/137 GOOF on F R1, wr2 (I>2σ(I)) , , R1, wr2 (all data) , , largest diff peak and hole (eå -3 ) 0.248/ / S
6 Polymeric Structure of K[5] Figure 1cS 5S
7 Cyclic Voltammograms of K[5] and K[11] Figure 2aS: Cyclic voltammogram of K[5] vs. Fc/Fc + ; C 2 Cl 2, [NBu 4 ][B(C 6 F 5 ) 4 ] as supporting electrolyte (0.05 M), scan rate 200 mvs -1. Figure 2bS: Cyclic voltammogram of K[11] vs. Fc/Fc + ; C 2 Cl 2, [NBu 4 ][B(C 6 F 5 ) 4 ] as supporting electrolyte (0.05 M), scan rate 200 mvs -1. 6S
8 Sterically indered Interconversion of [Cu I [N 4 ] tet ] - and Cu II [N 4 ] spl N N N N R'(R)B N N Cu N N B(R)R' areas where counterrotation of the red (left) and the black (right) fragment leads to steric congestion and thus to the existence of the distorted minimum structure Cu II [N 4 ] dspl Figure 3S 7S
9 Comparison of DFT Structures with X-ray Data: K[CuI[N2S2]tet] Table 2S: Comparison of computed and experimental (X-ray diffraction) geometries of K[11]. Numbering scheme: cf. caption of Figure 6. Level of theory employed: BP86/TZVP+ECP(Cu). Bond lengths in Å, bond angles and torsion angles in deg. Parameter Experiment Calculated Cu(1)-N(12) 2.054(7) Cu(1)-N(42) 2.058(7) Cu(1)-S(1) 2.251(2) Cu(1)-S(2) 2.267(2) K(1)-N(22) 2.851(7) K(1)-N(52) 2.757(7) K(1)-N(12) 3.072(7) N(12)-Cu(1)-N(42) 108.5(3) N(12)-Cu(1)-S(1) 102.2(2) N(12)-Cu(1)-S(2) 104.5(2) N(42)-Cu(1)-S(1) 111.5(2) N(42)-Cu(1)-S(2) 101.3(2) S(1)-Cu(1)-S(2) 127.7(1) C(1)-S(1)-Cu(1) 104.0(3) C(2)-S(2)-Cu(1) 101.9(3) B(1)-Cu(1)-B(2) 140.9(2) B(1)-N(11)-N(12)-Cu(1) -4.2(11) B(1)-C(1)-S(1)-Cu(1) 48.2(6) 51.0 B(2)-N(41)-N(42)-Cu(1) 17.4(10) 11.1 B(2)-C(2)-S(2)-Cu(1) 54.9(7) S
10 CuII[N4S]spy Table 3S: Comparison of computed and experimental (X-ray diffraction) geometries of 12. Numbering scheme: cf. caption of Figure 7. Level of theory employed: BP86/TZVP+ECP(Cu). Bond lengths in Å, bond angles and torsion angles in deg. Parameter Experiment Calculated Cu(1)-N(12) 2.009(7) Cu(1)-N(22) 1.999(6) Cu(1)-N(42) 1.980(7) Cu(1)-N(52) 1.986(6) Cu(1)-S(1) 2.805(3) N(12)-Cu(1)-N(22) 88.4(2) 87.9 N(12)-Cu(1)-N(42) 172.5(3) N(12)-Cu(1)-N(52) 90.0(3) 91.7 N(42)-Cu(1)-N(52) 88.4(3) 88.2 N(12)-Cu(1)-S(1) 83.1(2) 81.3 N(22)-Cu(1)-S(1) 90.1(2) 92.3 C(1)-S(1)-Cu(1) 98.7(3) B(1)-Cu(1)-B(2) 168.1(1) B(1)-N(11)-N(12)-Cu(1) -1.5(9) -2.6 B(1)-N(21)-N(22)-Cu(1) -1.8(10) -2.9 B(1)-C(1)-S(1)-Cu(1) -15.7(8) B(2)-N(41)-N(42)-Cu(1) -0.9(9) -7.0 B(2)-N(51)-N(52)-Cu(1) 5.6(9) 5.2 9S
11 BP86/TZVP+ECP(Cu)/RI-Optimized Structures, total energies (in a. u.) given refer to single-point calculations including the COSMO solvent model. K[Cu I [N 2 S 2 ] tet ] 74 E tot (BP86/TZVP+ECP(Cu)/RI+COSMO(C 2 Cl 2 )): Cu B C C C C C C S S C C C N C N C C N N C C K C C C B N N N C C N S
12 C C C C C C C C C [Cu I [N 2 S 2 ] tet ] - 73 E tot (BP86/TZVP+ECP(Cu)/RI+COSMO(C 2 Cl 2 )): Cu B C C C C C C S S C C C N C N C C N N C C C C S
13 C B N N N C C N C C C C C C C C C [Cu I [N 3 S] tet ] - 73 E tot (BP86/TZVP+ECP(Cu)/RI+COSMO(C 2 Cl 2 )): Cu B C S B C S C C N N C C S
14 C N N C C C C C C C C C N N C C C N N C C C C C C C C C [Cu I [N 4 ] tet ] - 73 E tot (BP86/TZVP+ECP(Cu)/RI+COSMO(C 2 Cl 2 )): Cu N B N N N C S
15 C C C C C C C C C C C N C C C N B C C C N C C C C C C C S C C N S C S
16 Cu II [N 4 S] spy 73 E tot (BP86/TZVP+ECP(Cu)/RI+COSMO(C 2 Cl 2 )): Cu B C S B C S C C N N C C C N N C C C C C C C C C N N C C C N S
17 N C C C C C C C C C Cu II [N 4 ] spl 73 E tot (BP86/TZVP+ECP(Cu)/RI+COSMO(C 2 Cl 2 )): Cu N B N N N C C C C C C C C C C C C N C C C N B C C C N C C C C C C C S C C N S
18 S C Cu II [N 4 ] dspl 73 E tot (BP86/TZVP+ECP(Cu)/RI+COSMO(C 2 Cl 2 )): Cu N B N N N C C C C C C C C C C C C N C C C N B C S
19 C C N C C C C C C C S C C N S C S
IV. ANHANG 179. Anhang 178
Anhang 178 IV. ANHANG 179 1. Röntgenstrukturanalysen (Tabellen) 179 1.1. Diastereomer A (Diplomarbeit) 179 1.2. Diastereomer B (Diplomarbeit) 186 1.3. Aldoladdukt 5A 193 1.4. Aldoladdukt 13A 200 1.5. Aldoladdukt
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