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Electronic Supplementary Information Mixed (Phthalocyaninato)(Schiff-base) Di-dysprosium Sandwich Complexes. Effect of Magnetic Coupling on the SMM Behavior Hailong Wang, a Chenxi Liu, a Tao Liu, b Suyuan Zeng, c Wei Cao, a Qi Ma, a Chunying Duan, b Jianmin Dou c and Jianzhuang Jiang* a

Caption of Content 1. Fig. S1 Packing plots of 1 (A) and 3 (B). 2. Fig. S2 The M vs. H/T curves for 1 (top) and 3 (bottom) at different temperature. 3. Fig. S3 Temperature dependence of χ M T for 3. 4. Fig. S4 Temperature dependence of the in-phase (χ ) and out-of-phase (χ ) ac susceptibility of diluted sample of 1 under zero and 2000 Oe dc magnetic field. 5. Fig. S5 Temperature dependence of χ M T and fitting for complexes 2 and 4. 6. Fig. S8 Electronic absorption spectra of 1 and 3 in CHCl 3. 7. Table S1. Analytical and mass spectroscopic data for the series of sandwich-type complexes 1-4. 8. Table S2. Comparison of the structural data for 1-4. 9. Table S3. Dimetallic dysprosium SMMs. 10. Table S4. Crystal data and structure refinements of 1-4. 11. Table S5. Selected bond distances (Å) and bond angles ( o ) of 1-4.

Fig. S1 Packing plots of 1 (A) and 3 (B).

12 10 M / B 8 6 4 2 K 3 K 5 K 2 0 0 1 2 3 H/T /T/K 12 M / B 10 8 6 4 2 K 3 K 5 K 2 0 0 1 2 3 H/T / T/K Fig. S2 The M vs. H/T curves for 1 (top) and 3 (bottom) at different temperature.

M T /cm 3 K mol -1 50 40 30 20 10 3 0 0 50 100 150 200 250 300 Temperature / K Fig. S3 Temperature dependence of χ M T for 3.

M T /cm 3 K mol -1 18 16 14 12 10 8 6 4 2 0 2 fitting 0 50 100 150 200 250 300 Temperature / K M T /cm 3 K mol -1 18 16 14 12 10 8 6 4 2 0 4 fitting 0 50 100 150 200 250 300 Temperature / K Fig. S4 Temperature dependence of χ M T and fitting for complexes 2 and 4.

Fig. S5 Electronic absorption spectra of 1 and 3 in CHCl 3.

Table S1. Analytical and mass spectroscopic data for the series of sandwich-type complexes 1-4. a Compound M + (m/z) f Analysis (%) C H N C 86 H 52 Dy 2 N 18 O 5 (1) b 1725.24 (1725.29) 53.80 (53.35) 2.82 (2.75) 12.55 (12.73) C 86 H 52 Gd 2 N 18 O 5 (2) c 1715.57 (1715.28) 55.56 (55.90) 2.83 (2.97) 13.04 (13.49) C 66 H 56 Dy 2 N 6 O 13 (3) d 1450.38 (1450.25) 51.67 (51.53) 4.07 (4.19) 5.36 (5.46) C 66 H 56 Gd 2 N 6 O 13 (4) e 1440.44 (1440.25) 52.32 (52.51) 4.44 (4.14) 5.38 (5.57) a Calculated values given in parentheses. b Contain 2.0 equiv. of solvated CHCl 3. c Contain 1.0 equiv. of solvated CHCl 3 and 1.0 equiv. of solvated H 2 O. d Contain 4.0 equiv. of solvated H 2 O. e Contain 3.0 equiv. of solvated H 2 O. f Experimental and calculated mass spectroscopic data for the these four triple-decker complexes 1-4 without one coordinated water molecule, respectively.

Table S2. Comparison of the structural data for 1-4. Structural parameter 1 2 3 4 average M-N(Pc) bond distance (Å) 2.391 2.411 no no average M-N(L) bond distance (Å) 2.525 2.539 2.520 2.546 average M-O(L) bond distance (Å) 2.367 2.377 2.352 2.370 M-N 4 (Pc) plane distance (Å) 1.336 1.367 M-N 4 O 2 (L) plane distance (Å) 1.447 1.453 1.337 1.354 separation of Ln Ln (Å) 3.874 3.898 3.878 3.914 dihedral angle between the N 4 and N 2 O 2 planes ( o ) 3.35 3.38 average dihedral angle for the Pc ring ( o ) a 12.13 11.84 Angle of Ln..O..Ln 110.17 110.10 110.78 110.87 a The average dihedral angle of the individual isoindole rings with respect to the corresponding N 4 mean plane. b Defined as the rotation angle of the N 4 square of Pc ring away from the eclipsed conformation of the N 4 square of Pc ring and N 2 O 2 square of L ring.

Table S3. Dimetallic dysprosium SMMs. Compounds U eff /cm -1 Distance of Dy...Dy (Å) Ref. [Dy{Pc(OBu) 8 } 2 ] 2 44 7.56 1 [KL 8 ][Dy 2 {N(SiMe 3 ) 2 } 4 (thf) 2 (N 2 )] 123 2.41 2 [(η5-cp) 2 Dy(μ-bpym)] 2 [BPh 4 ] 88 6.43 3 [Dy 2 (ovph) 2 Cl 2 (MeOH) 3 ] 104/108 3.87 4 [Dy(Me 5 trench 2 )(μ-h) 3 Dy(Me 6 tren)] 2+ 65 3.42 5 [Dy 2 (ovph) 2 (NO 3 ) 2 (H 2 O) 2 ] 43 3.83 6 [Dy 2 (Hovph)(ovph)(NO 3 ) 2 (H 2 O) 4 ] 3.89 6 [Dy 2 (HL 6 ) 4 (CO 3 )] 12 3.71 7 [Dy 2 (HL 7 ) 2 (NO 3 ) 2 (MeOH) 2 ] 29 3.92 7 [Dy(valdien)(NO 3 )] 2 25/56 3.77 8 [Dy 2 (spd) 2 (acac) 2 (H 2 O)] 56/25 3.84 9 [NEt 4 ] 2 [Dy 2 (L 8 ) 4 ] 9/70 10.81 10 [NEt4]2[Dy 2 (L 9 ) 4 ] 49 14.87 10 [NEt 4 ] 2 [Dy 2 (L 10 ) 4 ] 14 15.30 10 [Dy 2 (hmb)(no 3 ) 4 (dmf) 4 ] 29 8.15 11 [Dy(hmi)(NO 3 )(MeOH)] 2 39 3.75 12 [{Dy(hmi)(NO 3 )(MeOH)}2 MeCN] 49 3.80 12 {(TClPP)Dy[Pc(OPh) 8 ]Dy[Pc(OPh) 8 ]} 3.60 13 [Cp 2 Dy(μ-SSiPh 3 ) 2 ] 133 3.50 14 [Cp 2 Dy(μ-Cl)] 2 26 4.01 15 [Cp 2 Dy(μ-Cl)] 68 4.72 15 [Cp 2 Dy(thf)( μ-cl)] 2 34 4.41 15 [Cp 2 Dy(μ-bta)] 2 33 4.9 16 [Dy(NaphCO 2 ) 3 (phen)(h 2 O)] 2 20 9.9 17 [Dy(NaphCO 2 ) 3 (phen)] 4 10.5 17 [Dy 2 (HBpz 3 ) 4 (μ-ox)] 29 6.14 18 [Dy 2 ( 3 -Htzba) 2 ( 3 -tzba) 2 (H 2 O) 8 ] 37 3.81 19 [Dy(hfac) 3 (H 2 O) 2 (pyz)] 2 77 8.09 20 [Dy 2 (piv) 6 (phen) 2 ] 20 5.39 21 [Dy(hfac) 3 (μ-pyno)] 2 116 8.57 22 [Dy(hfac) 3 {μ-(pyno-ttf)}] 2 60 10.38 23 [Dy(hfac) 3 (NIT-mbis)] 2 8 9.99 24 [Dy 2 (hfac) 4 (NIT-PhO) 2 ] 5.3 3.78 25 [Dy 2 (HL 1 ) 2 (PhCOO) 2 (CH 3 OH) 2 ] 65 3.77 26 [Dy 2 (L 2 ) 2 (NO 3 ) 2 (CH 3 OH) 2 ] 2CH 3 OH 4H 2 O 4.07 26 [{Dy(H 2 O) 2 (CH 3 COCH 3 )} 2- (g-siw 10 O 36 ) 2 ] 10-4.49 27 [Dy 2 (μ 2 -OH) 2 (g-siw 10 O 36 ) 2 ] 12-46 3.65 27 Reference 1 K. Katoh, K. Umetsu, B. K. Breedlove and M.Yamashita, Sci. China Chem. 2012, 55, 918. 2 J. D. Rinehart, M. Fang, W. J. Evans and J. R. Long, Nat. Chem. 2011, 3, 538.

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Table S4. Crystal data and structure refinements of 1-4. compound 1 2 3 4 Formula C 89 H 55 Cl 9 Dy 2 N 18 O 5 C 89 H 55 Cl 9 Gd 2 N 18 O 5 C 66 H 60 Dy 2 N 6 O 15 C 66 H 60 Gd 2 N 6 O 15 F.W. 2100.56 2090.06 1502.20 1491.70 system triclinic triclinic orthorhombic orthorhombic space group P-1 P-1 Pna2 1 Pna2 1 a 12.2819(5) 12.3447(9) 21.773(10) 21.8735(13) b 12.6956(3) 12.6876(4) 12.4264(8) 12.4022(7) c 14.8559(6) 14.8992(11) 23.7209(6) 23.7390(14) α 115.290(3) 115.119(6) 90 90 β 107.331(4) 107.452(6) 90 90 γ 91.929(3) 91.663(5) 90 90 Z 1 1 4 4 volume 1964.27(15) 1982.3(2) 6418(3) 6439.9(7) D cald / g cm -3 1.776 1.751 1.555 1.539 F000 1040 1036 3000 2984 R int I>2θ 0.0579 0.0642 0.0434 0.0436 R w2 I>2θ 0.1602 0.1792 0.1103 0.0501 R int all 0.0643 0.0762 0.0550 0.1195 R w2 all 0.1652 0.1898 0.1178 0.1256 S 1.020 1.012 1.032 1.046

Table S5. Selected bond distances (Å) and bond angles ( o ) of 1-4. Complex 1 Dy(1)-O(5) 2.340(10) N(9)-Dy(1)#1 2.541(10) Dy(1)-O(1)#1 2.348(4) N(10)-Dy(1)#1 2.509(10) Dy(1)-O(1) 2.376(5) O(1)-Dy(1)#1 2.348(4) Dy(1)-N(1) 2.379(6) Dy(1)-N(3) 2.398(6) Dy(1)-N(7) 2.394(5) Dy(1)-N(5) 2.394(5) O(5)-Dy(1)-O(1)#1 90.6(3) O(5)-Dy(1)-N(9)#1 20.4(3) O(5)-Dy(1)-O(1) 73.5(3) O(1)#1-Dy(1)-N(9)#1 108.3(3) O(1)#1-Dy(1)-O(1) 69.83(17) O(1)-Dy(1)-N(9)#1 71.8(2) O(5)-Dy(1)-N(1) 101.4(3) N(1)-Dy(1)-N(9)#1 81.0(3) O(1)-Dy(1)-N(1) 82.31(17) N(5)-Dy(1)-N(9)#1 136.2(2) O(5)-Dy(1)-N(7) 160.6(3) N(3)-Dy(1)-N(9)#1 74.3(3) O(1)#1-Dy(1)-N(7) 85.59(17) N(10)#1-Dy(1)-N(9)#1 61.4(3) O(1)-Dy(1)-N(7) 87.41(17) O(5)-Dy(1)-Dy(1)#1 80.3(3) N(1)-Dy(1)-N(7) 72.30(19) O(1)#1-Dy(1)-Dy(1)#1 35.15(11) O(5)-Dy(1)-N(5) 126.7(3) O(1)-Dy(1)-Dy(1)#1 34.68(10) O(1)#1-Dy(1)-N(5) 84.68(17) N(1)-Dy(1)-Dy(1)#1 114.55(13) O(1)-Dy(1)-N(5) 148.43(17) N(7)-Dy(1)-Dy(1)#1 85.74(13) N(1)-Dy(1)-N(5) 112.21(19) N(5)-Dy(1)-Dy(1)#1 117.80(13) N(7)-Dy(1)-N(5) 71.89(18) N(3)-Dy(1)-Dy(1)#1 162.24(13) O(5)-Dy(1)-N(3) 82.1(3) O(1)#1-Dy(1)-N(10)#1 74.3(2) O(1)#1-Dy(1)-N(3) 142.96(17) O(1)-Dy(1)-N(10)#1 105.7(3) O(1)-Dy(1)-N(3) 139.80(17) N(1)-Dy(1)-N(10)#1 135.3(2) N(1)-Dy(1)-N(3) 71.63(18) N(7)-Dy(1)-N(10)#1 149.9(2) N(7)-Dy(1)-N(3) 111.96(18) N(5)-Dy(1)-N(10)#1 84.0(3) N(5)-Dy(1)-N(3) 71.45(19) Dy(1)#1-O(1)-Dy(1) 110.17(17) Complex 2 Gd(1)-O(1)#1 2.365(5) Gd(1)-N(3) 2.413(6) Gd(1)-O(1) 2.390(5) Gd(1)-N(5) 2.418(6) Gd(1)-O(5) 2.396(12) Gd(1)-N(7) 2.418(6) Gd(1)-N(1) 2.396(6) Gd(1)-N(10)#1 2.518(10) Gd(1)-Gd(1)#1 3.8978(7) Gd(1)-N(9)#1 2.560(11) O(1)#1-Gd(1)-O(1) 69.89(17) N(5)-Gd(1)-N(7) 70.98(19) O(1)#1-Gd(1)-O(5) 92.1(3) O(1)#1-Gd(1)-N(10)#1 74.8(2) O(1)-Gd(1)-O(5) 73.4(3) O(1)-Gd(1)-N(10)#1 105.4(3) O(1)#1-Gd(1)-N(1) 144.84(18) O(5)-Gd(1)-N(10)#1 44.8(4) O(1)-Gd(1)-N(1) 82.57(18) N(1)-Gd(1)-N(10)#1 135.5(2) O(5)-Gd(1)-N(1) 100.7(3) N(3)-Gd(1)-N(10)#1 75.9(3) O(1)#1-Gd(1)-N(3) 143.49(17) N(5)-Gd(1)-N(10)#1 84.9(3)

O(1)-Gd(1)-N(3) 139.81(18) N(7)-Gd(1)-N(10)#1 150.2(2) O(5)-Gd(1)-N(3) 82.0(3) O(1)#1-Gd(1)-N(9)#1 108.8(3) N(1)-Gd(1)-N(3) 71.26(19) O(1)-Gd(1)-N(9)#1 71.5(3) O(1)#1-Gd(1)-N(5) 84.98(18) O(5)-Gd(1)-N(9)#1 19.5(3) O(1)-Gd(1)-N(5) 148.57(18) N(1)-Gd(1)-N(9)#1 81.2(3) O(5)-Gd(1)-N(5) 127.8(3) N(3)-Gd(1)-N(9)#1 74.7(3) N(1)-Gd(1)-N(5) 111.1(2) N(5)-Gd(1)-N(9)#1 136.8(2) O(1)#1-Gd(1)-N(7) 85.68(18) N(10)#1-Gd(1)-N(9)#1 61.5(3) O(1)-Gd(1)-N(7) 88.08(18) N(1)-Gd(1)-N(7) 71.6(2) O(5)-Gd(1)-N(7) 160.9(3) N(3)-Gd(1)-N(7) 110.76(19) Complex 3 O(2)-Dy(1) 2.244(6) O(3)-Dy(1) 2.242(8) O(6)-Dy(1) 2.328(6) O(6)-Dy(2) 2.419(7) O(7)-Dy(2) 2.326(6) O(7)-Dy(1) 2.350(6) O(8)-Dy(2) 2.807(8) O(10)-Dy(2) 2.229(7) O(11)-Dy(2) 2.224(7) O(13)-Dy(2) 2.391(8) Dy(1)-N(2) 2.514(9) Dy(1)-N(3) 2.516(9) Dy(1)-N(1) 2.521(9) Dy(1)-N(4) 2.589(9) Dy(2)-N(5) 2.490(9) Dy(2)-N(6) 2.492(8) O(3)-Dy(1)-O(2) 85.6(3) O(10)-Dy(2)-O(8) 151.0(3) O(3)-Dy(1)-O(6) 83.8(3) O(6)-Dy(1)-O(7) 69.4(2) O(2)-Dy(1)-O(6) 84.7(2) O(3)-Dy(1)-N(2) 72.1(3) O(3)-Dy(1)-O(7) 85.3(3) O(2)-Dy(1)-N(2) 112.8(3) O(2)-Dy(1)-O(7) 153.4(2) O(6)-Dy(1)-N(2) 148.4(3) O(3)-Dy(1)-N(3) 154.0(3) O(7)-Dy(1)-N(2) 88.0(2) O(2)-Dy(1)-N(3) 80.0(3) O(11)-Dy(2)-O(10) 82.2(3) O(6)-Dy(1)-N(3) 73.5(3) O(11)-Dy(2)-O(7) 128.7(3) O(7)-Dy(1)-N(3) 97.9(3) O(10)-Dy(2)-O(7) 148.9(3) N(2)-Dy(1)-N(3) 133.5(3) O(11)-Dy(2)-O(13) 79.3(3) O(3)-Dy(1)-N(1) 116.1(3) O(10)-Dy(2)-O(13) 91.3(3) O(2)-Dy(1)-N(1) 71.6(3) O(7)-Dy(2)-O(13) 96.9(3) O(6)-Dy(1)-N(1) 146.8(3) O(11)-Dy(2)-O(6) 154.9(3) O(7)-Dy(1)-N(1) 134.6(2) O(10)-Dy(2)-O(6) 83.8(2) N(2)-Dy(1)-N(1) 64.5(3) O(7)-Dy(2)-O(6) 68.3(2) N(3)-Dy(1)-N(1) 79.7(3) O(13)-Dy(2)-O(6) 80.3(3) O(3)-Dy(1)-N(4) 140.6(3) O(11)-Dy(2)-N(5) 113.2(3) O(6)-Dy(1)-N(4) 110.5(3) O(7)-Dy(2)-N(5) 90.3(3) O(7)-Dy(1)-N(4) 67.4(2) O(13)-Dy(2)-N(5) 156.5(3) N(2)-Dy(1)-N(4) 78.7(3) O(6)-Dy(2)-N(5) 81.7(3) N(3)-Dy(1)-N(4) 61.9(3) O(11)-Dy(2)-N(6) 73.3(3) N(1)-Dy(1)-N(4) 71.9(3) O(10)-Dy(2)-N(6) 113.3(3) O(7)-Dy(2)-O(8) 58.6(2) O(7)-Dy(2)-N(6) 78.5(2)

O(13)-Dy(2)-O(8) 70.8(3) O(13)-Dy(2)-N(6) 139.6(3) O(6)-Dy(2)-O(8) 114.0(3) O(6)-Dy(2)-N(6) 131.6(3) N(5)-Dy(2)-O(8) 130.9(3) N(5)-Dy(2)-N(6) 63.7(3) N(6)-Dy(2)-O(8) 72.8(3) O(11)-Dy(2)-O(8) 72.4(3) Complex 4 N(1)-Gd(2) 2.506(6) O(6)-Gd(2) 2.348(5) N(2)-Gd(2) 2.538(6) O(6)-Gd(1) 2.360(5) N(3)-Gd(1) 2.612(6) O(7)-Gd(1) 2.352(4) N(4)-Gd(1) 2.556(6) O(7)-Gd(2) 2.447(5) N(5)-Gd(1) 2.514(6) O(10)-Gd(1) 2.266(6) N(6)-Gd(1) 2.550(6) O(11)-Gd(1) 2.262(5) O(2)-Gd(2) 2.230(5) O(13)-Gd(2) 2.396(6) O(3)-Gd(2) 2.262(5) O(5)-Gd(2) 2.799(6) O(11)-Gd(1)-O(10) 87.1(2) O(7)-Gd(1)-N(4) 72.6(2) O(11)-Gd(1)-O(7) 84.93(18) O(6)-Gd(1)-N(4) 96.90(18) O(10)-Gd(1)-O(7) 84.4(2) N(5)-Gd(1)-N(4) 133.1(2) O(11)-Gd(1)-O(6) 153.63(17) N(6)-Gd(1)-N(4) 80.1(2) O(10)-Gd(1)-O(6) 85.2(2) O(11)-Gd(1)-N(3) 130.0(2) O(7)-Gd(1)-O(6) 69.25(16) O(10)-Gd(1)-N(3) 139.9(2) O(11)-Gd(1)-N(5) 112.3(2) O(7)-Gd(1)-N(3) 109.94(18) O(10)-Gd(1)-N(5) 72.4(2) O(6)-Gd(1)-N(3) 67.09(18) O(7)-Gd(1)-N(5) 149.7(2) N(5)-Gd(1)-N(3) 78.7(2) O(6)-Gd(1)-N(5) 89.30(19) N(6)-Gd(1)-N(3) 71.74(19) O(11)-Gd(1)-N(6) 71.3(2) N(4)-Gd(1)-N(3) 61.7(2) O(10)-Gd(1)-N(6) 116.5(2) O(2)-Gd(2)-O(3) 82.7(2) O(7)-Gd(1)-N(6) 146.6(2) O(2)-Gd(2)-O(6) 128.98(19) O(6)-Gd(1)-N(6) 134.25(18) O(3)-Gd(2)-O(6) 147.96(17) N(5)-Gd(1)-N(6) 63.4(2) O(2)-Gd(2)-O(13) 80.4(2) O(11)-Gd(1)-N(4) 79.7(2) O(3)-Gd(2)-O(13) 90.8(2) O(10)-Gd(1)-N(4) 154.3(2) O(6)-Gd(2)-O(13) 98.5(2) O(2)-Gd(2)-N(1) 72.6(2) O(2)-Gd(2)-O(7) 156.40(19) O(3)-Gd(2)-N(1) 112.10(19) O(3)-Gd(2)-O(7) 83.74(16) O(6)-Gd(2)-N(1) 78.64(17) O(6)-Gd(2)-O(7) 67.87(15) O(13)-Gd(2)-N(1) 141.3(2) O(13)-Gd(2)-O(7) 80.5(2) O(7)-Gd(2)-N(1) 130.67(19) O(13)-Gd(2)-O(5) 72.6(2) O(2)-Gd(2)-N(2) 112.0(2) O(7)-Gd(2)-O(5) 114.12(18) O(3)-Gd(2)-N(2) 71.14(19) N(1)-Gd(2)-O(5) 73.31(19) O(6)-Gd(2)-N(2) 89.57(18) N(2)-Gd(2)-O(5) 130.18(19) O(13)-Gd(2)-N(2) 155.7(2) O(2)-Gd(2)-O(5) 72.9(2) O(7)-Gd(2)-N(2) 81.4(2) O(3)-Gd(2)-O(5) 152.24(18) N(1)-Gd(2)-N(2) 62.64(19) O(6)-Gd(2)-O(5) 58.76(17)

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