Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 Table 1. Crystal data and structure refinement for shelxs1421 Identification code shelxs1421 Empirical formula C10 H20 Al N O Si Formula weight 225.34 Temperature 293(2) K Wavelength 0.71073 A Crystal system monoclinic Space group P2(1)/c Unit cell dimensions a = 8.000(2) A alpha = 90 deg. b = 17.559(4) A beta = 99.34(3) deg. c = 9.706(2) A gamma = 90 deg. Volume 1345.3(5) A^3 Z 4 Density (calculated) 1.113 Mg/m^3 Absorption coefficient 0.214 mm^-1 F(000) 488 Crystal size .5 x .5 x .5 mm Theta range for data collection 2.32 to 22.54 deg. Index ranges -8<=h<=8, 0<=k<=18, 0<=l<=10 Reflections collected 1772 Independent reflections 1772 [R(int) = 0.0000] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 1772 / 0 / 127 Goodness-of-fit on F^2 1.063 Final R indices [I>2sigma(I)] R1 = 0.0438, wR2 = 0.1131 R indices (all data) R1 = 0.0534, wR2 = 0.1225 Largest diff. peak and hole 0.290 and -0.206 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for shelxs1421.ctab. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Al(1) 420(1) 9524(1) 1179(1) 38(1) Si(1) -1262(1) 11145(1) 1753(1) 51(1) O(1) 3102(3) 10732(2) 3539(2) 71(1) N(1) 228(2) 10634(1) 906(2) 34(1) C(1) -3458(4) 10763(2) 1244(4) 70(1) C(2) -1268(5) 12157(2) 1192(5) 88(1) C(3) -770(5) 11082(3) 3696(4) 88(1) C(4) 2682(4) 9150(2) 2023(4) 64(1) C(5) -1291(5) 9067(2) 2169(4) 67(1) C(6) 1945(3) 11034(2) 1108(3) 41(1) C(7) 2709(3) 11275(2) 2537(3) 49(1) C(8) 3256(4) 11964(2) 3030(4) 75(1) C(9) 4040(5) 11837(4) 4450(5) 108(2) C(10) 3907(5) 11105(4) 4693(4) 101(2) ________________________________________________________________ Table 3. Bond lengths [A] and angles [deg] for shelxs1421.ctab. _____________________________________________________________ Al(1)-C(5) 1.967(3) Al(1)-N(1) 1.971(2) Al(1)-C(4) 1.973(3) Al(1)-N(1)#1 2.025(2) Al(1)-Al(1)#1 2.8261(16) Si(1)-N(1) 1.794(2) Si(1)-C(2) 1.859(4) Si(1)-C(3) 1.866(4) Si(1)-C(1) 1.871(3) O(1)-C(7) 1.362(4) O(1)-C(10) 1.365(5) N(1)-C(6) 1.526(3) N(1)-Al(1)#1 2.025(2) C(6)-C(7) 1.483(4) C(7)-C(8) 1.348(5) C(8)-C(9) 1.436(7) C(9)-C(10) 1.314(7) C(5)-Al(1)-N(1) 115.07(14) C(5)-Al(1)-C(4) 109.00(16) N(1)-Al(1)-C(4) 115.54(13) C(5)-Al(1)-N(1)#1 110.29(12) N(1)-Al(1)-N(1)#1 89.97(9) C(4)-Al(1)-N(1)#1 116.00(13) C(5)-Al(1)-Al(1)#1 122.95(12) N(1)-Al(1)-Al(1)#1 45.75(6) C(4)-Al(1)-Al(1)#1 127.93(12) N(1)#1-Al(1)-Al(1)#1 44.22(7) N(1)-Si(1)-C(2) 108.28(16) N(1)-Si(1)-C(3) 112.75(15) C(2)-Si(1)-C(3) 110.0(2) N(1)-Si(1)-C(1) 111.44(13) C(2)-Si(1)-C(1) 107.94(18) C(3)-Si(1)-C(1) 106.29(18) C(7)-O(1)-C(10) 105.9(4) C(6)-N(1)-Si(1) 111.24(16) C(6)-N(1)-Al(1) 112.89(16) Si(1)-N(1)-Al(1) 118.41(12) C(6)-N(1)-Al(1)#1 105.72(16) Si(1)-N(1)-Al(1)#1 116.41(11) Al(1)-N(1)-Al(1)#1 90.03(9) C(7)-C(6)-N(1) 118.5(2) C(8)-C(7)-O(1) 110.5(3) C(8)-C(7)-C(6) 130.5(3) O(1)-C(7)-C(6) 118.7(3) C(7)-C(8)-C(9) 105.5(4) C(10)-C(9)-C(8) 106.8(4) C(9)-C(10)-O(1) 111.3(4) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x,-y+2,-z Table 4. Anisotropic displacement parameters (A^2 x 10^3) for shelxs1421.ctab. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ] _______________________________________________________________________ U11 U22 U33 U23 U13 U12 _______________________________________________________________________ Al(1) 34(1) 42(1) 36(1) 5(1) -1(1) -1(1) Si(1) 31(1) 61(1) 61(1) -20(1) 6(1) 3(1) O(1) 56(1) 99(2) 52(1) -7(1) -5(1) 3(1) N(1) 22(1) 42(1) 38(1) -5(1) 2(1) -3(1) C(1) 34(2) 93(3) 86(3) -21(2) 15(2) -2(2) C(2) 65(2) 56(2) 137(4) -31(2) -4(2) 12(2) C(3) 61(2) 138(4) 69(3) -38(3) 23(2) -5(2) C(4) 57(2) 64(2) 64(2) 7(2) -14(2) 9(2) C(5) 70(2) 78(2) 52(2) 16(2) 9(2) -16(2) C(6) 28(1) 47(2) 48(2) -5(1) 5(1) -6(1) C(7) 29(2) 62(2) 54(2) -14(2) 3(1) -4(1) C(8) 51(2) 82(3) 90(3) -37(2) 9(2) -18(2) C(9) 61(3) 168(5) 92(4) -79(4) 2(2) -28(3) C(10) 61(3) 179(5) 55(3) -31(3) -11(2) -1(3) _______________________________________________________________________ Table 5. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for shelxs1421.ctab. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1A) -3777 10789 248 106 H(1B) -4232 11061 1681 106 H(1C) -3493 10242 1542 106 H(2A) -148 12364 1433 132 H(2B) -2038 12442 1655 132 H(2C) -1620 12188 200 132 H(3A) 347 11277 4011 132 H(3B) -824 10560 3979 132 H(3C) -1580 11376 4098 132 H(4A) 3523 9367 1540 96 H(4B) 2712 8605 1950 96 H(4C) 2910 9295 2988 96 H(5A) -2393 9254 1775 100 H(5B) -1049 9202 3140 100 H(5C) -1268 8523 2076 100 H(6A) 2743 10697 762 49 H(6B) 1834 11483 518 49 H(8) 3149 12425 2551 90 H(9) 4545 12202 5077 130 H(10) 4309 10872 5542 121 ________________________________________________________________