Homoleptische Methylverbindungen von Elementen der 4. und 5 ...

Praktischer Teil
Tab. 48 Atomic coordinates (10 4 ) and equivalent isotropic displacement parameters (10 -1 pm 2 ) for
TiCl (CH ) . U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.
2 3 2
x y z U(eq)
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Ti(1) 5000 2500 9222(1) 22(1)
Cl(1) 2744(2) -585(2) 9437(1) 23(1)
C(1) 7075(11) 1064(9) 8316(3) 31(1)
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Tab. 49 Bond lengths [pm] and angles [°] for TiCl 2 (CH 3 ) 2 .
Ti(1)-C(1) 205.5(5)
Ti(1)-C(1)#1 205.5(5)
Ti(1)-Cl(1)#1 233.08(11)
Ti(1)-Cl(1) 233.08(10)
Ti(1)-Cl(1)#2 271.33(13)
Ti(1)-Cl(1)#3 271.33(13)
Cl(1)-Ti(1)#2 271.33(13)
C(1)-Ti(1)-C(1)#1 95.8(3)
C(1)-Ti(1)-Cl(1)#1 94.22(18)
C(1)#1-Ti(1)-Cl(1)#1 96.59(17)
C(1)-Ti(1)-Cl(1) 96.59(17)
Symmetry transformations used to generate equivalent atoms:
#1 -x+1,-y+1/2,z #2 -x+1,-y,-z+2 #3 x,y+1/2,-z+2
82
C(1)#1-Ti(1)-Cl(1) 94.22(18)
Cl(1)#1-Ti(1)-Cl(1) 163.84(6)
C(1)-Ti(1)-Cl(1)#2 91.03(17)
C(1)#1-Ti(1)-Cl(1)#2 172.25(19)
Cl(1)#1-Ti(1)-Cl(1)#2 86.57(4)
Cl(1)-Ti(1)-Cl(1)#2 81.28(4)
C(1)-Ti(1)-Cl(1)#3 172.25(19)
C(1)#1-Ti(1)-Cl(1)#3 91.03(17)
Cl(1)#1-Ti(1)-Cl(1)#3 81.28(4)
Cl(1)-Ti(1)-Cl(1)#3 86.57(4)
Cl(1)#2-Ti(1)-Cl(1)#3 82.43(5)
Ti(1)-Cl(1)-Ti(1)#2 98.72(4)
Tab. 50 Anisotropic displacement parameters (10 -1 pm 2 ) for TiCl (CH ) . The anisotropic
2 3 2
displacement factor exponent takes the form: -2π 2 [ h 2 a 2 U11 + ... + 2 h k a* b* U12 ]
U11 U22 U33 U23 U13 U12
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Ti(1) 32(1) 11(1) 22(1) 0 0 -2(1)
Cl(1) 27(1) 14(1) 28(1) 1(1) -3(1) -2(1)
C(1) 34(4) 26(3) 32(2) 2(2) 7(2) 6(3)
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Tab. 51 Hydrogen coordinates (10 4 ) and isotropic displacement parameters (10 -1 pm) for
TiCl (CH ) .
2 3 2
x y z U(eq)
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H(1) 1890(100) 4690(100) 8640(30) 54(18)
H(2) 3770(110) 4790(130) 8070(30) 90(30)
H(3) 2470(110) 3070(100) 7940(30) 80(20)
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