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Supporting Information for the Manuscript Electronic Supplementary Material (ESI) for CrystEngComm. This journal is © The Royal Society of Chemistry 2018 Supporting Information for the Manuscript Exploring the Syntheses, Structures, Topologies, Luminescence Sensing and Magnetism of Zn(II) and Mn(II) Coordination Polymers Based on a Semirigid Tricarboxylate Ligand Shaodong Lia, Liping Lu*a, Miaoli Zhu*a,c, Sisi Fena,c, Feng Sub, Xuefeng Zhaoa,c aInstitute of Molecular Science, Key Laboratory of Chemical Biology and Molecular Engineering of the Education Ministry, Shanxi University, Taiyuan, Shanxi 030006, People’ s Republic of China. [email protected] bDepartment of chemistry, Changzhi University, Changzhi 046011, People’s Republic of China. cKey Laboratory of Materials for Energy Conversion and Storage of Shanxi Province; Shanxi University, Taiyuan, Shanxi 030006, People’s Republic of China. [email protected] Tables S1. Selected bond lengths [Å] and angles [°] for complexes 1-4. Complex 1 Mn(1)-O(1) 2.0986(16) O(1)-Mn(1)-O(2)#1 109.34(8) Mn(1)-O(2)#1 2.1313(18) O(1)-Mn(1)-O(3)#2 99.05(8) Mn(1)-O(3)#2 2.1572(17) O(2)#1-Mn(1)-O(3)#2 89.30(8) Mn(1)-O(8) 2.251(3) O(1)-Mn(1)-O(8) 88.54(9) Mn(1)-N(1) 2.292(2) O(2)#1-Mn(1)-O(8) 161.89(9) Mn(1)-N(2) 2.304(2) O(3)#2-Mn(1)-O(8) 90.69(9) O(1)-Mn(1)-O(2)#1 109.34(8) N(2)-Mn(1)-O(2)#2 149.29(7) O(1)-Mn(1)-O(3)#2 99.05(8) N(1)-Mn(1)-O(2)#2 85.68(8) O(2)#1-Mn(1)-O(3)#2 89.30(8) O(4)-Mn(1)-C(15)#2 130.38(8) O(1)-Mn(1)-O(8) 88.54(9) O(5)#1-Mn(1)-C(15)#2 100.66(9) O(2)#1-Mn(1)-O(8) 161.89(9) O(3)#2-Mn(1)-C(15)#2 29.32(8) O(3)#2-Mn(1)-O(8) 90.69(9) N(2)-Mn(1)-C(15)#2 125.81(8) O(1)-Mn(1)-N(1) 156.43(9) N(1)-Mn(1)-C(15)#2 87.36(8) O(2)#1-Mn(1)-N(1) 89.54(10) O(2)#2-Mn(1)-C(15)#2 28.90(8) Complex 2 Mn(1)-O(8) 2.139(3) O(8)-Mn(1)-N(7) 87.65(14) Mn(1)-O(10)#1 2.175(4) O(10)#1-Mn(1)-N(7) 95.09(14) Mn(1)-O(1) 2.212(4) O(1)-Mn(1)-N(7) 86.88(14) Mn(1)-N(3) 2.214(4) N(3)-Mn(1)-N(7) 172.79(17) Mn(1)-O(15) 2.218(3) O(15)-Mn(1)-N(7) 91.12(14) Mn(1)-N(7) 2.252(4) O(12)#1-Mn(2)-O(9) 96.82(13) Mn(2)-O(12)#1 2.168(3) O(12)#1-Mn(2)-O(3)#2 83.34(13) Mn(2)-O(9) 2.172(4) O(9)-Mn(2)-O(3)#2 179.17(13) Mn(2)-O(3)#2 2.175(3) O(12)#1-Mn(2)-O(2)#3 170.34(14) Mn(2)-O(2)#3 2.193(4) O(9)-Mn(2)-O(2)#3 91.00(13) Mn(2)-N(5) 2.272(4) O(3)#2-Mn(2)-O(2)#3 88.75(14) Mn(2)-N(2) 2.279(4) O(12)#1-Mn(2)-N(5) 99.31(14) O(8)-Mn(1)-O(10)#1 95.95(14) O(9)-Mn(2)-N(5) 88.28(14) O(8)-Mn(1)-O(1) 90.59(14) O(3)#2-Mn(2)-N(5) 92.49(14) O(10)#1-Mn(1)-O(1) 173.24(13) O(2)#3-Mn(2)-N(5) 86.53(14) O(8)-Mn(1)-N(3) 96.93(15) O(12)#1-Mn(2)-N(2) 85.76(15) O(10)#1-Mn(1)-N(3) 89.99(15) O(9)-Mn(2)-N(2) 87.17(15) O(1)-Mn(1)-N(3) 87.50(15) O(3)#2-Mn(2)-N(2) 92.04(15) O(8)-Mn(1)-O(15) 175.01(14) O(2)#3-Mn(2)-N(2) 89.00(15) O(10)#1-Mn(1)-O(15) 79.33(13) N(5)-Mn(2)-N(2) 173.56(16) O(1)-Mn(1)-O(15) 94.18(13) N(3)-Mn(1)-O(15) 84.78(15) Complex 3 Zn(1)-O(1) 1.978(2) O(1)-Zn(1)-O(4)#1 111.54(11) Zn(1)-O(4)#1 2.012(2) O(1)-Zn(1)-O(2)#2 112.52(10) Zn(1)-O(2)#2 2.058(2) O(4)#1-Zn(1)-O(2)#2 84.71(10) Zn(1)-N(2) 2.149(3) O(1)-Zn(1)-N(2) 100.04(11) Zn(1)-N(1) 2.156(3) O(4)#1-Zn(1)-N(2) 100.97(11) O(4)#1-Zn(1)-N(1) 154.18(11) O(2)#2-Zn(1)-N(2) 142.31(11) O(2)#2-Zn(1)-N(1) 82.38(10) O(1)-Zn(1)-N(1) 94.07(10) N(2)-Zn(1)-N(1) 76.71(11) Complex 4 Zn(1)-O(1) 2.057(4) N(2)-Zn(1)-O(1)#1 90.46(17) Zn(1)-N(2) 2.089(5) O(5)-Zn(1)-O(1)#1 170.19(18) Zn(1)-O(5) 2.109(4) O(1)-Zn(1)-O(8) 154.98(18) Zn(1)-O(7) 2.146(5) N(2)-Zn(1)-O(8) 96.8(2) Zn(1)-O(1)#1 2.175(4) O(5)-Zn(1)-O(8) 92.8(2) Zn(1)-O(8) 2.235(6) O(7)-Zn(1)-O(8) 59.9(2) Zn(1)-C(15) 2.537(7) O(1)#1-Zn(1)-O(8) 96.38(18) Zn(2)-O(4) 1.956(4) O(1)-Zn(1)-C(15) 125.4(2) Zn(2)-O(1) 1.961(4) N(2)-Zn(1)-C(15) 126.2(2) Zn(2)-O(3)#2 1.994(5) O(5)-Zn(1)-C(15) 97.7(2) Zn(2)-N(1)#3 2.018(5) O(7)-Zn(1)-C(15) 30.3(2) O(1)-Zn(1)-N(2) 107.91(19) O(1)#1-Zn(1)-C(15) 91.94(18) O(1)-Zn(1)-O(5) 92.97(18) O(8)-Zn(1)-C(15) 29.6(2) N(2)-Zn(1)-O(5) 85.15(19) O(4)-Zn(2)-O(1) 108.86(18) O(1)-Zn(1)-O(7) 95.15(19) O(4)-Zn(2)-O(3)#2 122.3(2) N(2)-Zn(1)-O(7) 156.3(2) O(1)-Zn(2)-O(3)#2 99.78(18) O(5)-Zn(1)-O(7) 99.5(2) O(4)-Zn(2)-N(1)#3 100.4(2) O(1)-Zn(1)-O(1)#1 80.03(17) O(1)-Zn(2)-N(1)#3 127.04(19) N(2)-Zn(1)-O(1)#1 90.46(17) O(3)#2-Zn(2)-N(1)#3 100.4(2) O(5)-Zn(1)-O(1)#1 170.19(18) Symmetry codes: for complex 1: #1 -x+1, -y, -z+1; #2 -x+1, -y, -z; for complex 2: #1 x, y-1, z; #2 x-1, y-1 , z; #3 x-1, y, z; for complex 3: #1 x, -y+1/2, z-1/2; #2 -x+1, -y, -z; for complex 4: #1 -x+1, - y+1, -z+1; #2 -x, y-1/2, -z+1/2; #3 x, y, z-1. Tables S2. Hydrogen bonds in crystal packing [Å, °] of complexes 1-3. D-H···A d(D-H) d(H...A) d(D...A) <(DHA) Symmetry code O(8)-H(8A)···O(5) 0.84 2.39 3.008(7) 131.4 x, -y+1/2, z-1/2 1 O(8)-H(8B)···O(3) 0.83 1.88 2.661(6) 156.6 -x, y-1/2, -z+1/2 O(6)-H(6)···O(8) 0.84 1.67 2.506(6) 175.2 O(15)-H(15B)···O(11) 0.82 2.31 3.121(5) 168.6 x, y-1, z O(15)-H(15A)···O(3) 0.82 1.86 2.651(5) 162.8 x, y-1, z 2 O(13)-H(13)···O(4) 0.82 1.79 2.612(5) 176.0 -x+2, -y+3, -z+1 O(7)-H(7A)···O(6) 0.82 1.84 2.648(6) 168.1 -x+1, -y+2, -z O(6)-H(6A)···O(3) 0.82 1.92 2.705(4) 159.3 x+1, y, z 3 O(8)-H(8A)···O(5) 0.82 2.41 3.091(7) 141.5 x, -y+1/2, z+1/2 O(8)-H(8B)···O(3) 0.82 1.97 2.778(8) 169.3 Fig. S1 The IR spectra of H3cpota ligand and complexes 1-4. Fig. S2 3D supramolecular architecture of 3 viewed along the ab plane. (Blank dotted lines present the H-bonds).
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