Solvothermal syntheses and characterization of three new
thioantimonates combined with lanthanide complexes
Ligang Zhu1,2, Xing Liu1*, Jian Zhou1,3, Liu Yang,1 Rongqing Zhao1, Yu Hui1, and Shimei Tang1
Table S1. Selcted bond 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
Corresponding author. Email: [email protected] or [email protected]
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:
-x+1,-y+1,-z; #3 x-1,y,z; #4 -x+1,y-1/2,-z+1/2
#1 -x+1,y+1/2,-z+1/2; #2
2.0
Intensity (a.u.)
1.5
1.0
0.5
0.0
0.5
1.0
1.5
2.0
2.5
3.0
3.5
Energy (eV)
Fig. S1 Optical absorption spectrum of 3.
4.0
4.5
Fig. S2 Band structure for 2 and 3. The Fermi level is set at 0 eV.