An interesting feature of this structure is that the oxygen atom O(2) is positioned above the central titanium atom. (manipulation of the chime structure above will clearly show this. The distance Ti-O(2) is 2.556 A, well within bonding distance. As a result of this the N-S=O fragment of the ligand can be regarded as a bidentate fragment in which one of the lone pairs on one of the oxygen atoms coordinates to titanium. An active molecule (in .pdb format) is available here.
Crystal data and structure refinement
Bond lengths and angles
Table 1. Crystal data and structure refinement for 5.
Empirical formula C14 H15 Cl2 N O2 S Ti
Formula weight 380.13
Temperature 293(2) K
Wavelength 0.71073 A
Crystal system triclinic
Space group P1
Unit cell dimensions a = 7.4338(6) A alpha = 100.247(2) deg.
b = 7.4756(6) A beta = 99.117(2) deg.
c = 15.1740(12) A gamma = 103.7240(10) deg.
Volume 788.15(11) A^3
Z 2
Density (calculated) 1.602 Mg/m^3
Absorption coefficient 1.016 mm^-1
F(000) 388
Crystal size 0.8 x 0.2 x 0.2 mm
Theta range for data collection 1.39 to 23.32 deg.
Index ranges -7<=h<=8, -8<=k<=8, -16<=l<=12
reflections collected 2942
independent reflections 2105 [r(int) = 0.0160]
refinement method full-matrix least-squares on f^2
data / restraints / parameters 2105 / 0 / 206
goodness-of-fit on f^2 1.014
final r indices [i>2sigma(I)] R1 = 0.0335, wR2 = 0.0917
R indices (all data) R1 = 0.0372, wR2 = 0.0945
Largest diff. peak and hole 0.320 and -0.355 e.A^-3
Table 2. Bond lengths [A] and angles [deg] for 5.
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Ti-N 1.963(2)
Ti-Cl(1) 2.2658(10)
Ti-Cl(2) 2.2893(9)
Ti-C(11) 2.341(3)
Ti-C(13) 2.351(3)
Ti-C(12) 2.354(3)
Ti-C(14) 2.355(3)
Ti-C(10) 2.363(3)
Ti-O(2) 2.556(2)
Ti-S 2.9136(9)
S-O(1) 1.432(2)
S-O(2) 1.454(2)
S-N 1.619(2)
S-C(1) 1.752(3)
N-C(8) 1.468(4)
C(1)-C(6) 1.382(5)
C(1)-C(2) 1.387(5)
C(2)-C(3) 1.389(5)
C(3)-C(4) 1.382(6)
C(4)-C(5) 1.377(6)
C(4)-C(7) 1.514(6)
C(5)-C(6) 1.383(5)
C(8)-C(9) 1.511(5)
C(9)-C(10) 1.499(4)
C(10)-C(14) 1.412(5)
C(10)-C(11) 1.414(5)
C(11)-C(12) 1.405(4)
C(12)-C(13) 1.401(5)
C(13)-C(14) 1.414(5)
N-Ti-Cl(1) 112.34(8)
N-Ti-Cl(2) 112.28(8)
Cl(1)-Ti-Cl(2) 109.35(4)
N-Ti-C(11) 86.99(11)
Cl(1)-Ti-C(11) 141.58(8)
Cl(2)-Ti-C(11) 91.60(9)
N-Ti-C(13) 127.37(11)
Cl(1)-Ti-C(13) 84.70(9)
Cl(2)-Ti-C(13) 107.07(9)
C(11)-Ti-C(13) 57.98(12)
N-Ti-C(12) 121.70(11)
Cl(1)-Ti-C(12) 115.24(9)
Cl(2)-Ti-C(12) 81.34(9)
C(11)-Ti-C(12) 34.83(11)
C(13)-Ti-C(12) 34.67(12)
N-Ti-C(14) 94.37(11)
Cl(1)-Ti-C(14) 86.68(9)
Cl(2)-Ti-C(14) 138.94(9)
C(11)-Ti-C(14) 57.98(12)
C(13)-Ti-C(14) 34.97(11)
C(12)-Ti-C(14) 57.82(12)
N-Ti-C(10) 70.62(10)
Cl(1)-Ti-C(10) 118.85(9)
Cl(2)-Ti-C(10) 126.18(9)
C(11)-Ti-C(10) 34.98(11)
C(13)-Ti-C(10) 58.11(11)
C(12)-Ti-C(10) 57.98(11)
C(14)-Ti-C(10) 34.83(11)
N-Ti-O(2) 61.56(9)
Cl(1)-Ti-O(2) 80.31(6)
Cl(2)-Ti-O(2) 76.33(6)
C(11)-Ti-O(2) 137.14(10)
C(13)-Ti-O(2) 164.87(10)
C(12)-Ti-O(2) 156.23(10)
C(14)-Ti-O(2) 144.67(10)
C(10)-Ti-O(2) 132.17(9)
N-Ti-S 31.80(7)
Cl(1)-Ti-S 98.60(3)
Cl(2)-Ti-S 92.28(3)
C(11)-Ti-S 112.77(8)
C(13)-Ti-S 158.17(9)
C(12)-Ti-S 145.83(9)
C(14)-Ti-S 123.34(8)
C(10)-Ti-S 102.37(8)
O(2)-Ti-S 29.93(5)
O(1)-S-O(2) 118.70(15)
O(1)-S-N 111.65(14)
O(2)-S-N 100.70(13)
O(1)-S-C(1) 107.82(14)
O(2)-S-C(1) 109.26(15)
N-S-C(1) 108.23(14)
O(1)-S-Ti 125.32(10)
O(2)-S-Ti 61.30(10)
N-S-Ti 39.73(9)
C(1)-S-Ti 124.07(11)
C(8)-N-S 118.54(19)
C(8)-N-Ti 131.52(19)
S-N-Ti 108.47(13)
C(6)-C(1)-C(2) 120.4(3)
C(6)-C(1)-S 119.9(3)
C(2)-C(1)-S 119.8(3)
S-O(2)-Ti 88.77(11)
C(1)-C(2)-C(3) 118.9(4)
C(4)-C(3)-C(2) 121.3(4)
C(5)-C(4)-C(3) 118.8(3)
C(5)-C(4)-C(7) 120.3(5)
C(3)-C(4)-C(7) 120.9(5)
C(4)-C(5)-C(6) 121.1(4)
C(5)-C(6)-C(1) 119.6(4)
N-C(8)-C(9) 106.8(2)
C(10)-C(9)-C(8) 108.9(2)
C(14)-C(10)-C(11) 107.3(3)
C(14)-C(10)-C(9) 125.4(3)
C(11)-C(10)-C(9) 126.7(3)
C(14)-C(10)-Ti 72.25(18)
C(11)-C(10)-Ti 71.65(17)
C(9)-C(10)-Ti 114.3(2)
C(12)-C(11)-C(10) 108.4(3)
C(12)-C(11)-Ti 73.08(18)
C(10)-C(11)-Ti 73.37(18)
C(13)-C(12)-C(11) 108.2(3)
C(13)-C(12)-Ti 72.55(19)
C(11)-C(12)-Ti 72.09(17)
C(12)-C(13)-C(14) 107.9(3)
C(12)-C(13)-Ti 72.79(18)
C(14)-C(13)-Ti 72.67(17)
C(10)-C(14)-C(13) 108.2(3)
C(10)-C(14)-Ti 72.91(17)
C(13)-C(14)-Ti 72.35(18)
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