PDF《Supporting Information》

1 Supporting Information 3,3′-Di(pyrazinamoyl)-2,2′-bipyridine: Rational ligand design for the self-assembly of a 1D coordination polymer Nicholas J.

Hurley,a Jeremy M. Rawsonb and Melanie Pilkingtona* a Department of Chemistry, Brock University,

500 Glenridge Avenue, St Catharines, ON, L2S 3A1, Canada. Tel: +1 (905)

688 5550 ext.

3403 E-mail: [email protected] b Department of Chemistry and Biochemistry, University of Windsor,

401 Sunset Avenue, Windsor, ON, N9B 3P4, Canada. Contents S-1 Ligand L3H2- Tables of bond distances and angles.2 S-2 {[Cu6(L3)2(OAc)6Cl2]・2H2O・2CH3OH}n, (1)4 S-3 EPR Spectrum for (1)7 S-4 Bimetallic fragment geometries, energies and expectation values for (1)8

2 S-1 Ligand L3H2- Tables of bond distances and angles Bond distances (?) C1―N1 1.347 (5) C11―N5 1.342 (5) C1―C2 1.423 (5) C11―C12 1.418 (5) C1―C1i 1.494 (7) C11―C11ii 1.502 (7) C2―C3 1.394 (5) C12―C13 1.393 (5) C2―N2 1.398 (5) C12―N6 1.404 (5) C3―C4 1.367 (5) C13―C14 1.374 (5) C4―C5 1.375 (5) C14―C15 1.373 (5) C5―N1 1.329 (5) C15―N5 1.334 (5) C6―O1 1.223 (4) C16―O2 1.225 (4) C6―N2 1.350 (5) C16―N6 1.345 (5) C6―C7 1.516 (5) C16―C17 1.501 (5) C7―N3 1.338 (5) C17―N7 1.339 (5) C7―C8 1.382 (5) C17―C18 1.386 (5) C8―N4 1.338 (5) C18―N8 1.335 (5) C9―N4 1.339 (5) C19―N8 1.334 (6) C9―C10 1.382 (6) C19―C20 1.393 (6) C10―N3 1.336 (5) C20―N7 1.327 (5) Symmetry code(s): (i) ?x, ?y+1, ?z+1;

(ii) ?x+1, ?y, ?z+2. Bond angles (?) N1―C1―C2 119.6 (3) C14―C13―C12 119.6 (3) N1―C1―C1i 115.4 (4) C14―C13―H13 120.2 C2―C1―C1i 125.0 (4) C12―C13―H13 120.2 C3―C2―N2 122.6 (3) C15―C14―C13 119.7 (3) C3―C2―C1 117.3 (3) C15―C14―H14 120.1 N2―C2―C1 120.1 (3) C13―C14―H14 120.1 C4―C3―C2 121.3 (3) N5―C15―C14 121.3 (3) C4―C3―H3 119.4 N5―C15―H15 119.4 C2―C3―H3 119.4 C14―C15―H15 119.4 C3―C4―C5 118.4 (3) O2―C16―N6 127.0 (4) C3―C4―H4 120.8 O2―C16―C17 119.9 (3) C5―C4―H4 120.8 N6―C16―C17 113.0 (3) N1―C5―C4 121.9 (4) N7―C17―C18 121.8 (4) N1―C5―H5 119.1 N7―C17―C16 118.8 (3) C4―C5―H5 119.1 C18―C17―C16 119.5 (3) O1―C6―N2 127.6 (4) N8―C18―C17 122.6 (4) O1―C6―C7 119.8 (3) N8―C18―H18 118.7 N2―C6―C7 112.6 (3) C17―C18―H18 118.7 N3―C7―C8 122.4 (4) N8―C19―C20 122.3 (4) N3―C7―C6 117.9 (3) N8―C19―H19 118.9

3 C8―C7―C6 119.7 (3) C20―C19―H19 118.9 N4―C8―C7 122.2 (3) N7―C20―C19 122.0 (4) N4―C8―H8 118.9 N7―C20―H20 119.0 C7―C8―H8 118.9 C19―C20―H20 119.0 N4―C9―C10 122.2 (4) C5―N1―C1 121.5 (3) N4―C9―H9 118.9 C6―N2―C2 128.7 (3) C10―C9―H9 118.9 C6―N2―H2

116 (3) N3―C10―C9 122.4 (4) C2―N2―H2

115 (3) N3―C10―H10 118.8 C10―N3―C7 115.4 (3) C9―C10―H10 118.8 C8―N4―C9 115.4 (3) N5―C11―C12 119.8 (3) C15―N5―C11 121.3 (3) N5―C11―C11ii 114.9 (4) C16―N6―C12 129.0 (3) C12―C11―C11ii 125.2 (4) C16―N6―H6

116 (3) C13―C12―N6 121.9 (3) C12―N6―H6

115 (3) C13―C12―C11 118.3 (3) C20―N7―C17 116.0 (3) N6―C12―C11 119.8 (3) C19―N8―C18 115.3 (4) Symmetry code(s): (i) ?x, ?y+1, ?z+1;

(ii) ?x+1, ?y, ?z+2.

4 S-2 {[Cu6(L3)2(OAc)6Cl2]・2H2O・2CH3OH}n, (1) Bond Distances (?) Cu1-O1 1.968(12) N1-C2 1.35(3) Cu1-O2 1.953(11) N2-C1 1.34(2) Cu1-O3 1.951(11) N2-C4 1.32(2) Cu1-O4 1.967(13) N3-C6 1.40(2) Cu1-N1 2.195(14) N3-C5 1.38(2) Cu2-Cl1 2.398(6) N4-C9 1.37(2) Cu2-O6 1.941(13) N4-C10 1.35(2) Cu2-N2 2.151(15) N5-C14 1.34(2) Cu2-N3 1.923(16) N5-C15 1.38(2) Cu2-N4 2.077(13) N6-C17 1.43(2) Cu3 -Cl1 2.421(7) N6-C18 1.33(2) Cu3 -O7 1.927(13) N7-C22 1.31(2) Cu3 -N5 2.107(11) N7-C19 1.36(2) Cu3-N6 1.919(14) N8-C21 1.29(3) Cu3-N7 2.074(13) N8-C20 1.36(3) O1-C23 1.26(2) C1-C2 1.40(3) O2 -C25 1.23(2) C3-C4 1.39(2) O3 -C25ii 1.255(19) C4-C5 1.50(2) O4 -C23ii 1.24(2) C6-C15i 1.43(2) O5 -C5 1.23(2) C6-C7 1.38(2) O6 -C12 1.27(2) C7-C8 1.38(2) O7-C12 1.26(2) C8-C14i 1.38(2) O8 -C18 1.22(2) C9-C15i 1.48(2) O10-C27 1.42(3) C9-C17i 1.39(2) O10-H10S 0.8200 C10-C11 1.38(2) O1S-H1S 1.0(6) C11-C16i 1.38(3) O1S-H2S 1.0(3) C12-C13 1.49(3) N1-C3 1.32(2) C16-C17 1.38(3) C18-C19 1.50(2) C14-H14 0.9300 C19-C20 1.39(3) C16-H16 0.9300 C21-C22 1.38(3) C20-H20 0.9300 C23-C24 1.53(3) C21-H21 0.9300 C25-C26 1.49(3) C22-H22 0.9300 C1-H1 0.9300 C24-H24B 0.9600 C2-H2 0.9300 C24-H24C 0.9600 C3-H3 0.9300 C24-H24A 0.9600 C7-H7 0.9300 C26-H26A 0.9600 C8-H8 0.9300 C26-H26B 0.9600 C10-H10 0.9300 C26-H26C 0.9600 C11-H11 0.9300 C27-H27C 0.9600 C13-H13C 0.9600 C27-H27A 0.9600 C13-H13B 0.9600 C27-H27B 0.9600 C13-H13A 0.9600 Symmetry code(s): (i) = -x,2-y,-z;