#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8000050
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            1026
_publ_section_title
;
 Reversible 1,2-Migration of Aryl Groups on Silyl Ligands: Formation
 and Properties of Silylenetungsten Complexes Stabilized by an External
 Base
;
_chemical_formula_sum 'C28 H38 N2 O2 Si W'
loop_
_publ_author_name
 'Eiji Suzuki'
 'Masaaki Okazaki'
 'Hiromi Tobita'
_cell_measurement_temperature  150(2)
_diffrn_ambient_temperature    150(2)
_cell_length_a       9.1870(2)
_cell_length_b       9.70270(10)
_cell_length_c       16.6719(5)
_cell_angle_alpha    93.026(3)
_cell_angle_beta     93.875(2)
_cell_angle_gamma    113.821(3)
_cell_volume          1351.17
_symmetry_space_group_name_H-M    'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
W1 1 0.65051(4) 0.51100(4) 0.72854(2) 1 0.01856(12) Uani d .
Si1 1 0.3695(3) 0.2914(3) 0.73598(17) 1 0.0236(5) Uani d .
N1 1 0.8267(10) 0.5796(9) 0.6357(5) 1 0.0223(16) Uani d .
N2 1 1.1997(11) 0.7863(11) 0.4919(6) 1 0.033(2) Uani d .
O1 1 0.7079(11) 0.2174(9) 0.7305(6) 1 0.045(2) Uani d .
O2 1 0.4107(10) 0.4861(12) 0.5809(5) 1 0.048(2) Uani d .
C1 1 0.6812(11) 0.3254(11) 0.7252(6) 1 0.026(2) Uani d .
C2 1 0.4998(12) 0.4904(12) 0.6359(6) 1 0.030(2) Uani d .
C3 1 0.1895(12) 0.3414(13) 0.7196(7) 1 0.032(2) Uani d .
H1 1 0.0935 0.2575 0.7334 1 0.049 Uiso calc R
H2 1 0.1750 0.3594 0.6630 1 0.049 Uiso calc R
H3 1 0.2077 0.4328 0.7542 1 0.049 Uiso calc R
C4 1 0.3259(13) 0.1329(13) 0.6545(7) 1 0.037(3) Uani d .
H4 1 0.2184 0.0546 0.6576 1 0.056 Uiso calc R
H5 1 0.4046 0.0891 0.6623 1 0.056 Uiso calc R
H6 1 0.3322 0.1728 0.6015 1 0.056 Uiso calc R
C5 1 0.3325(11) 0.1909(11) 0.8334(6) 1 0.0249(19) Uani d .
C6 1 0.3932(12) 0.0842(12) 0.8495(6) 1 0.028(2) Uani d .
H7 1 0.4613 0.0668 0.8136 1 0.034 Uiso calc R
C7 1 0.3562(13) 0.0018(12) 0.9172(7) 1 0.033(2) Uani d .
H8 1 0.3970 -0.0727 0.9253 1 0.040 Uiso calc R
C8 1 0.2624(12) 0.0257(12) 0.9725(6) 1 0.030(2) Uani d .
C9 1 0.2039(12) 0.1346(12) 0.9585(6) 1 0.030(2) Uani d .
H9 1 0.1413 0.1559 0.9964 1 0.035 Uiso calc R
C10 1 0.2358(12) 0.2128(11) 0.8900(6) 1 0.027(2) Uani d .
H10 1 0.1905 0.2837 0.8810 1 0.032 Uiso calc R
C11 1 0.2232(14) -0.0642(15) 1.0458(7) 1 0.041(3) Uani d .
H11 1 0.1635 -0.1718 1.0281 1 0.062 Uiso calc R
H12 1 0.1583 -0.0293 1.0787 1 0.062 Uiso calc R
H13 1 0.3226 -0.0496 1.0778 1 0.062 Uiso calc R
C12 1 0.8186(12) 0.6742(12) 0.5803(6) 1 0.027(2) Uani d .
H14 1 0.7263 0.6956 0.5754 1 0.033 Uiso calc R
C13 1 0.9361(13) 0.7404(12) 0.5311(6) 1 0.030(2) Uani d .
H15 1 0.9216 0.8026 0.4920 1 0.036 Uiso calc R
C14 1 1.0775(12) 0.7178(11) 0.5373(6) 1 0.027(2) Uani d .
C15 1 1.0820(12) 0.6143(12) 0.5937(7) 1 0.030(2) Uani d .
H16 1 1.1713 0.5884 0.5993 1 0.036 Uiso calc R
C16 1 0.9582(12) 0.5521(11) 0.6397(6) 1 0.0255(19) Uani d .
H17 1 0.9660 0.4845 0.6773 1 0.031 Uiso calc R
C17 1 1.1922(14) 0.9008(14) 0.4399(7) 1 0.040(3) Uani d .
H18 1 1.0890 0.8607 0.4070 1 0.061 Uiso calc R
H19 1 1.2787 0.9270 0.4046 1 0.061 Uiso calc R
H20 1 1.2037 0.9914 0.4734 1 0.061 Uiso calc R
C18 1 1.3469(14) 0.7649(15) 0.5022(7) 1 0.038(3) Uani d .
H21 1 1.4114 0.8251 0.5510 1 0.058 Uiso calc R
H22 1 1.4069 0.7974 0.4553 1 0.058 Uiso calc R
H23 1 1.3218 0.6577 0.5073 1 0.058 Uiso calc R
C19 1 0.6829(14) 0.7514(11) 0.7871(6) 1 0.031(2) Uani d .
C20 1 0.8392(13) 0.7570(12) 0.7868(7) 1 0.033(2) Uani d .
C21 1 0.8501(11) 0.6483(13) 0.8306(6) 1 0.030(2) Uani d .
C22 1 0.6994(13) 0.5687(11) 0.8666(6) 1 0.028(2) Uani d .
C23 1 0.5956(13) 0.6370(11) 0.8369(6) 1 0.028(2) Uani d .
C24 1 0.6204(19) 0.8549(14) 0.7446(9) 1 0.049(3) Uani d .
H24 1 0.5039 0.8148 0.7449 1 0.073 Uiso calc R
H25 1 0.6479 0.8599 0.6888 1 0.073 Uiso calc R
H26 1 0.6691 0.9565 0.7729 1 0.073 Uiso calc R
C25 1 0.9785(18) 0.8673(15) 0.7468(8) 1 0.066(5) Uani d .
H27 1 1.0516 0.9455 0.7875 1 0.099 Uiso calc R
H28 1 0.9380 0.9146 0.7055 1 0.099 Uiso calc R
H29 1 1.0355 0.8128 0.7216 1 0.099 Uiso calc R
C26 1 0.9967(15) 0.6165(18) 0.8551(8) 1 0.049(3) Uani d .
H30 1 1.0772 0.6584 0.8171 1 0.073 Uiso calc R
H31 1 0.9649 0.5070 0.8541 1 0.073 Uiso calc R
H32 1 1.0417 0.6636 0.9096 1 0.073 Uiso calc R
C27 1 0.6697(16) 0.4641(14) 0.9322(7) 1 0.040(3) Uani d .
H33 1 0.7330 0.5200 0.9823 1 0.059 Uiso calc R
H34 1 0.7008 0.3816 0.9168 1 0.059 Uiso calc R
H35 1 0.5559 0.4222 0.9406 1 0.059 Uiso calc R
C28 1 0.4417(15) 0.6218(14) 0.8686(8) 1 0.040(3) Uani d .
H36 1 0.3935 0.5247 0.8920 1 0.060 Uiso calc R
H37 1 0.3683 0.6264 0.8244 1 0.060 Uiso calc R
H38 1 0.4626 0.7045 0.9103 1 0.060 Uiso calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.01758(18) 0.01506(18) 0.02044(18) 0.00236(12) 0.00392(12) 0.00359(13)
Si1 0.0183(12) 0.0201(12) 0.0278(13) 0.0026(10) 0.0060(10) 0.0026(10)
N1 0.025(4) 0.017(4) 0.024(4) 0.001(3) 0.008(3) 0.007(3)
N2 0.030(5) 0.033(5) 0.031(5) 0.008(4) 0.013(4) 0.005(4)
O1 0.046(5) 0.027(4) 0.071(6) 0.016(4) 0.025(4) 0.021(4)
O2 0.024(4) 0.077(7) 0.031(4) 0.015(4) -0.002(3) 0.009(4)
C1 0.019(4) 0.019(4) 0.036(5) 0.005(4) 0.010(4) 0.001(4)
C2 0.025(5) 0.032(5) 0.028(5) 0.006(4) 0.010(4) 0.005(4)
C3 0.018(5) 0.039(6) 0.039(6) 0.011(5) 0.004(4) 0.009(4)
C4 0.027(5) 0.030(6) 0.036(6) -0.004(4) 0.011(4) -0.009(4)
C5 0.016(4) 0.022(5) 0.031(5) 0.006(4) 0.006(4) 0.002(4)
C6 0.020(4) 0.026(5) 0.035(5) 0.001(4) 0.007(4) 0.006(4)
C7 0.028(5) 0.022(5) 0.047(6) 0.005(4) 0.002(5) 0.009(4)
C8 0.024(5) 0.028(5) 0.031(5) 0.006(4) 0.000(4) 0.003(4)
C9 0.023(5) 0.030(5) 0.031(5) 0.000(4) 0.006(4) 0.005(4)
C10 0.026(5) 0.017(4) 0.033(5) -0.002(4) 0.005(4) 0.004(4)
C11 0.031(6) 0.047(7) 0.041(6) 0.016(5) 0.003(5) 0.010(5)
C12 0.027(5) 0.028(5) 0.028(5) 0.006(4) 0.006(4) 0.012(4)
C13 0.032(5) 0.028(5) 0.025(5) 0.007(4) 0.006(4) 0.007(4)
C14 0.028(5) 0.026(5) 0.021(4) 0.002(4) 0.010(4) 0.004(4)
C15 0.023(5) 0.032(5) 0.035(5) 0.009(4) 0.008(4) 0.011(4)
C16 0.027(5) 0.022(5) 0.027(5) 0.004(4) 0.003(4) 0.009(4)
C17 0.034(6) 0.042(7) 0.036(6) 0.011(5) 0.012(5) 0.003(5)
C18 0.030(6) 0.047(7) 0.035(6) 0.011(5) 0.015(5) 0.009(5)
C19 0.041(6) 0.017(4) 0.031(5) -0.001(4) 0.008(4) 0.006(4)
C20 0.029(5) 0.028(5) 0.029(5) -0.009(4) 0.009(4) -0.002(4)
C21 0.013(4) 0.039(6) 0.028(5) -0.021(4) -0.004(4) 0.005(4)
C22 0.038(6) 0.018(4) 0.023(5) 0.001(4) 0.007(4) 0.006(4)
C23 0.031(5) 0.022(5) 0.027(5) 0.003(4) 0.007(4) 0.006(4)
C24 0.074(10) 0.029(6) 0.054(8) 0.010(5) 0.016(7) 0.028(6)
C25 0.062(9) 0.034(7) 0.044(7) 0.014(6) -0.015(6) -0.038(6)
C26 0.033(6) 0.063(9) 0.047(7) -0.002(6) -0.009(5) 0.017(6)
C27 0.050(7) 0.032(6) 0.028(5) 0.009(5) 0.001(5) 0.009(5)
C28 0.042(7) 0.034(6) 0.044(7) -0.001(5) 0.021(5) 0.013(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
W1 C1 1.931(10)
W1 C2 1.949(11)
W1 N1 2.244(8)
W1 C22 2.310(10)
W1 C21 2.323(9)
W1 C23 2.324(10)
W1 C19 2.375(10)
W1 C20 2.415(10)
W1 Si1 2.617(3)
Si1 C4 1.891(11)
Si1 C3 1.909(11)
Si1 C5 1.918(10)
N1 C16 1.337(13)
N1 C12 1.355(13)
N2 C14 1.356(12)
N2 C18 1.450(15)
N2 C17 1.465(15)
O1 C1 1.174(13)
O2 C2 1.174(13)
C5 C6 1.390(14)
C5 C10 1.403(14)
C6 C7 1.400(15)
C7 C8 1.376(16)
C8 C9 1.389(15)
C8 C11 1.517(15)
C9 C10 1.387(15)
C12 C13 1.367(14)
C13 C14 1.400(15)
C14 C15 1.422(14)
C15 C16 1.363(14)
C19 C20 1.415(16)
C19 C23 1.427(14)
C19 C24 1.525(16)
C20 C21 1.346(17)
C20 C25 1.520(16)
C21 C22 1.474(14)
C21 C26 1.533(16)
C22 C23 1.441(15)
C22 C27 1.494(14)
C23 C28 1.497(15)