Supporting Information

Syntheses, Structures and Magnetic Propertiesof Fe6 and Fe12 Ferric Wheels

GuoJian Ren, YanQing Liu, ZhenXin Zhao, SuiJun Liu, SongDe Han, Jian Xu*XianHe Bu

Department of Chemistry, TKL of Metal- and Molecule-Based Material Chemistry and Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071, China

*Corresponding author E-mail:

CONTENTS

Section 1. Supplementary Table

Section 2. Supplementary Characterizations,Structural Figure

Section 1. Supplementary Table

Bond valence sum (BVS) for complexes1 and 2.

Table S1. BVS for Fe12+ of complex 1.

Fe12+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(1)-O(7) / 1.734 / 1.967 / 0.37 / 0.5327
Fe(1)-O(2) / 1.734 / 1.981 / 0.37 / 0.5129
Fe(1)-O(8) / 1.734 / 1.986 / 0.37 / 0.5061
Fe(1)-O(12) / 1.734 / 2.023 / 0.37 / 0.4579
Fe(1)-O(9) / 1.734 / 2.059 / 0.37 / 0.4154
Fe(1)-N(2) / 1.769 / 2.159 / 0.37 / 0.3485

V Fe12+=ΣSij=2.761

Table S2. BVS for Fe22+ of complex 1.

Fe22+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(2)-O(12) / 1.734 / 1.951 / 0.37 / 0.5563
Fe(2)-O(3) / 1.734 / 1.970 / 0.37 / 0.5284
Fe(2)-O(6) / 1.734 / 1.979 / 0.37 / 0.5157
Fe(2)-O(5) / 1.734 / 2.015 / 0.37 / 0.4679
Fe(2)-O(2) / 1.734 / 2.070 / 0.37 / 0.4033
Fe(2)-N(1) / 1.769 / 2.171 / 0.37 / 0.3374

V Fe22+=ΣSij=2.820

Table S3. BVS for Fe32+ of complex 1.

Fe32+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(3)-O(5)i / 1.734 / 1.957 / 0.37 / 0.5327
Fe(3)-O(9) / 1.734 / 1.967 / 0.37 / 0.5129
Fe(3)-O(10) / 1.734 / 1.978 / 0.37 / 0.5061
Fe(3)-O(8) / 1.734 / 2.012 / 0.37 / 0.4579
Fe(3)-O(6)i / 1.734 / 2.035 / 0.37 / 0.4154
Fe(3)-N(3) / 1.769 / 2.179 / 0.37 / 0.3485

V Fe32+=ΣSij=2.842

Table S4. BVS for Fe13+ of complex 1.

Fe13+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(1)-O(7) / 1.759 / 1.967 / 0.37 / 0.5700
Fe(1)-O(2) / 1.759 / 1.981 / 0.37 / 0.5488
Fe(1)-O(8) / 1.759 / 1.986 / 0.37 / 0.5414
Fe(1)-O(12) / 1.759 / 2.023 / 0.37 / 0.4899
Fe(1)-O(9) / 1.759 / 2.059 / 0.37 / 0.4445
Fe(1)-N(2) / 1.815 / 2.159 / 0.37 / 0.3947

V Fe13+=ΣSij=2.989

Table S5. BVS for Fe23+ of complex 1.

Fe23+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(2)-O(12) / 1.759 / 1.951 / 0.37 / 0.5952
Fe(2)-O(3) / 1.759 / 1.970 / 0.37 / 0.5654
Fe(2)-O(6) / 1.759 / 1.979 / 0.37 / 0.5518
Fe(2)-O(5) / 1.759 / 2.015 / 0.37 / 0.5006
Fe(2)-O(2) / 1.759 / 2.070 / 0.37 / 0.4315
Fe(2)-N(1) / 1.815 / 2.171 / 0.37 / 0.3821

V Fe23+=ΣSij=3.026

Table S6. BVS for Fe33+ of complex 1.

Fe33+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(3)-O(5)i / 1.759 / 1.957 / 0.37 / 0.5856
Fe(3)-O(9) / 1.759 / 1.967 / 0.37 / 0.5700
Fe(3)-O(10) / 1.759 / 1.978 / 0.37 / 0.5533
Fe(3)-O(8) / 1.759 / 2.012 / 0.37 / 0.5047
Fe(3)-O(6)i / 1.759 / 2.035 / 0.37 / 0.4743
Fe(3)-N(3) / 1.815 / 2.179 / 0.37 / 0.3739

V Fe33+=ΣSij=3.062

Table S7. BVS for Fe12+ of complex 2.

Fe12+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(1)-O(5) / 1.734 / 1.958 / 0.37 / 0.5458
Fe(1)-O(3) / 1.734 / 1.973 / 0.37 / 0.5241
Fe(1)-O(4) / 1.734 / 1.999 / 0.37 / 0.4886
Fe(1)-O(6) / 1.734 / 2.002 / 0.37 / 0.4847
Fe(1)-O(7) / 1.734 / 2.043 / 0.37 / 0.4338
Fe(1)-O(2) / 1.734 / 2.085 / 0.37 / 0.3873

V Fe12+=ΣSij=2.864

Table S8. BVS for Fe22+ of complex 2.

Fe22+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(2)-O(4)i / 1.734 / 1.966 / 0.37 / 0.5341
Fe(2)-O(6) / 1.734 / 1.990 / 0.37 / 0.5006
Fe(2)-O(5)i / 1.734 / 1.992 / 0.37 / 0.4979
Fe(2)-O(3) / 1.734 / 2.006 / 0.37 / 0.4794
Fe(2)-O(1) / 1.734 / 2.022 / 0.37 / 0.4592
Fe(2)-O(8) / 1.734 / 2.053 / 0.37 / 0.4222

V Fe22+=ΣSij=2.894

Table S9. BVS for Fe13+ of complex 2.

Fe13+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(1)-O(5) / 1.759 / 1.958 / 0.37 / 0.5840
Fe(1)-O(3) / 1.759 / 1.973 / 0.37 / 0.5608
Fe(1)-O(4) / 1.759 / 1.999 / 0.37 / 0.5228
Fe(1)-O(6) / 1.759 / 2.002 / 0.37 / 0.5185
Fe(1)-O(7) / 1.759 / 2.043 / 0.37 / 0.4641
Fe(1)-O(2) / 1.759 / 2.085 / 0.37 / 0.4143

V Fe13+=ΣSij=3.064

Table S10. BVS for Fe23+ of complex 2.

Fe23+ / r0 / rij / B / Sij=exp[(r0-rij)/B]
Fe(2)-O(4)i / 1.759 / 1.966 / 0.37 / 0.5715
Fe(2)-O(6) / 1.759 / 1.990 / 0.37 / 0.5356
Fe(2)-O(5)i / 1.759 / 1.992 / 0.37 / 0.5327
Fe(2)-O(3) / 1.759 / 2.006 / 0.37 / 0.5130
Fe(2)-O(1) / 1.759 / 2.022 / 0.37 / 0.4912
Fe(2)-O(8) / 1.759 / 2.053 / 0.37 / 0.4518

V Fe23+=ΣSij=3.096

Section 2. Supplementary Characterizations,Structural Figure

Figure S1. The PXRD of complex1.

Figure S2. The PXRD of complex2.

Figure S3. The IR spectrum of complex1.

Figure S4. The IR spectrum of complex2.

Figure S5. The TGAcurve of complex1.

Figure S6. The TGAcurve of complex2.

Figure S7. The M-H profile of complex1.

Figure S8. The M-H profile of complex2.

Figure S9. The χM-1vs.T profile of complex2. The red line is curve fittingto theCurie-Weiss law in the range of 100-300 K.

Figure S10. Coordinationenvironment of L1.

Figure S11. Graphical representation of the close-packing pattern in complex 2.