Solvothermal syntheses and characterization ofthree new thioantimonates combined with lanthanide complexes

Ligang Zhu1,2,Xing Liu1*,Jian Zhou1,3,Liu Yang,1Rongqing Zhao1, Yu Hui1,andShimei Tang1

Table S1. Selctedbond lengths [Å] for 1-3.

1
Ho(1)-N(3) / 2.483(3) / Ho(1)-N(8) / 2.493(3)
Ho(1)-N(7) / 2.472(3) / Ho(1)-N(4) / 2.499(3)
Ho(1)-N(6) / 2.513(3) / Ho(1)-N(5) / 2.510(3)
Ho(1)-N(2) / 2.520(3) / Ho(1)-N(1) / 2.523(3)
Sb(1)-S(4) / 2.3270(10) / Sb(1)-S(2) / 2.3149(10)
Sb(1)-S(1) / 2.3323(12) / Sb(1)-S(3) / 2.3462(10)
2
Ho(1)-N(4) / 2.492(3) / Ho(1)-S(2) / 2.8256(9)
Ho(1)-N(2) / 2.497(3) / Ho(1)-S(1) / 2.8707(9)
Ho(1)-N(1) / 2.500(3) / Sb(1)-S(4) / 2.2916(9)
Ho(1)-N(3) / 2.508(3) / Sb(1)-S(3) / 2.3239(9)
Ho(1)-N(6) / 2.514(3) / Sb(1)-S(1) / 2.3370(9)
Ho(1)-N(5) / 2.519(3) / Sb(1)-S(2) / 2.3444(9)
3
Sb(1)-S(4) / 2.3009(10) / Y(1)-S(1) / 2.8393(10)
Sb(1)-S(3) / 2.3302(11) / Y(1)-S(2) / 2.8867(11)
Sb(1)-S(2) / 2.3430(10) / Y(1)-N(5) / 2.516(3)
Sb(1)-S(1) / 2.3501(10) / Y(1)-N(3) / 2.518(3)
Y(1)-N(4) / 2.494(3) / Y(1)-N(6) / 2.525(3)
Y(1)-N(2) / 2.509(3) / Y(1)-N(1) / 2.511(3)

Table s2 Hydrogen bonds for 1 [Å and deg.]

D-H...A / d(D-H) / d(H...A) / d(D...A) / <(DHA)
N2-H2A...S4#2 / 0.90 / 2.93 / 3.702(3) / 145.4
N2-H2B...S2#3 / 0.90 / 2.68 / 3.431(3) / 142.2
N3-H3A...S2#3 / 0.90 / 2.52 / 3.388(3) / 163.1
N3-H3B...S1#3 / 0.90 / 2.72 / 3.471(3) / 142.2
N4-H4A...S3#4 / 0.90 / 2.53 / 3.410(3) / 166.9
N4-H4B...S3 / 0.90 / 2.67 / 3.452(3) / 145.9
N5-H5A...S4#5 / 0.90 / 2.73 / 3.619(4) / 171.0
N5-H5B...S3#4 / 0.90 / 2.88 / 3.629(3) / 141.6
N6-H6A...S1#3 / 0.90 / 2.60 / 3.493(4) / 170.6
N6-H6B...N9#2 / 0.90 / 2.20 / 3.053(5) / 157.4
N7-H7A...S3#5 / 0.90 / 2.79 / 3.620(3) / 154.0
N7-H7B...S4#2 / 0.90 / 2.45 / 3.334(3) / 166.3
N8-H8A...S1 / 0.90 / 2.53 / 3.312(3) / 146.0
N8-H8B...S3#4 / 0.90 / 3.01 / 3.819(3) / 151.4
N9-H9N...S3#6 / 0.84(5) / 2.80(5) / 3.586(4) / 156(4)
N9-H9A...S4 / 0.91(6) / 2.61(6) / 3.476(4) / 161(5)

Symmetry transformations used to generate equivalent atoms: #1 -x+1,-y+1,-z; #2 -x+1,-y+1,-z+1; #3 x-1/2,-y+3/2,z+1/2; #4 -x+1,-y+2,-z+1; #5 x+1/2,-y+3/2,z+1/2; #6 -x+1/2,y-1/2,-z+1/2.

Table s3 Hydrogen bonds for 2 [Å and deg.]

D-H...A / d(D-H) / d(H...A) / d(D...A) / <(DHA)
N1-H1B...S3#1 / 0.90 / 2.83 / 3.568(3) / 139.8
N2-H2C...S4#2 / 0.91 / 2.45 / 3.336(3) / 166.1
N3-H3C...S2 / 0.91 / 2.68 / 3.202(3) / 117.2
N3-H3C...S1#3 / 0.91 / 2.78 / 3.556(3) / 144.5
N4-H4A...S3#4 / 0.90 / 2.69 / 3.571(3) / 164.7
N5-H5A...S2#1 / 0.90 / 2.55 / 3.437(3) / 166.7
N5-H5B...S3#4 / 0.90 / 2.77 / 3.584(3) / 151.4
N6-H6A...S3#2 / 0.90 / 2.80 / 3.520(3) / 138.0
N6-H6B...S4#2 / 0.90 / 2.56 / 3.392(3) / 154.8

Symmetry transformations used to generate equivalent atoms: #1 -x+1,y+1/2,-z+1/2; #2 x-1,y,z; #3 -x+1,y-1/2,-z+1/2; #4 -x+1,-y+1,-z.

Table s4 Hydrogen bonds for 3 [Å and deg.]

D-H...A / d(D-H) / d(H...A) / d(D...A) / <(DHA)
N6-H6A...S1#1 / 0.90 / 2.56 / 3.446(3) / 166.6
N6-H6B...S3#2 / 0.90 / 2.79 / 3.601(4) / 151.3
N2-H2C...S4#3 / 0.91 / 2.46 / 3.354(3) / 166.2
N3-H3C...S1 / 0.91 / 2.69 / 3.218(3) / 117.5
N3-H3C...S2#4 / 0.91 / 2.79 / 3.573(3) / 144.6
N5-H5A...S3#3 / 0.90 / 2.81 / 3.532(3) / 137.7
N5-H5B...S4#3 / 0.90 / 2.57 / 3.411(3) / 155.3
N4-H4A...S3#2 / 0.90 / 2.71 / 3.584(4) / 164.0
N1-H1B...S3#1 / 0.90 / 2.85 / 3.583(4) / 140.0

Symmetry transformations used to generate equivalent atoms: #1 -x+1,y+1/2,-z+1/2; #2 -x+1,-y+1,-z; #3 x-1,y,z; #4 -x+1,y-1/2,-z+1/2

Fig. S1 Optical absorption spectrum of3.

Fig. S2 Band structure for2 and 3. The Fermilevel is set at 0 eV.

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