#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200157.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200157 loop_ _publ_author_name 'Lee, Suk Joong' 'Han, Byung Hee' 'Sung, Chang-Keun' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _publ_section_title ; (E)-1-Diphenylsilyl-2-triphenylsilylethene ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o271 _journal_page_last o272 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C32 H28 Si2' _chemical_formula_moiety 'C32 H28 Si2' _chemical_formula_sum 'C32 H28 Si2' _chemical_formula_weight 468.72 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method SHELXL-97 _cell_angle_alpha 72.632(7) _cell_angle_beta 78.905(7) _cell_angle_gamma 62.198(11) _cell_formula_units_Z 2 _cell_length_a 11.1046(12) _cell_length_b 11.4205(11) _cell_length_c 12.7004(9) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14.32 _cell_measurement_theta_min 10.04 _cell_volume 1357.1(3) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .996 _diffrn_measured_fraction_theta_max .996 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method 'non-profiled \w/2\q' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .0235 _diffrn_reflns_av_sigmaI/netI .0748 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4973 _diffrn_reflns_theta_full 24.97 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 2.08 _diffrn_standards_decay_% 1 _diffrn_standards_interval_time 300 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .148 _exptl_absorpt_correction_T_max .9807 _exptl_absorpt_correction_T_min .9437 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.147 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 496 _exptl_crystal_size_max .40 _exptl_crystal_size_mid .26 _exptl_crystal_size_min .13 _refine_diff_density_max .226 _refine_diff_density_min -.184 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 321 _refine_ls_number_reflns 4739 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all .1363 _refine_ls_R_factor_gt .0627 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.2159P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1461 _reflns_number_gt 2575 _reflns_number_total 4739 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file cv6003.cif _[local]_cod_data_source_block I _cod_original_cell_volume 1357.1(2) _cod_database_code 2200157 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Si1 .34449(10) .32786(10) .55899(8) .0513(3) Uani d . 1 Si Si2 .34458(12) .46792(12) .17876(8) .0666(4) Uani d . 1 Si H1 .424(3) .530(3) .169(2) .048(8) Uiso d . 1 H C1 .5137(3) .2244(3) .6203(3) .0495(8) Uani d . 1 C C2 .6126(4) .2719(4) .5972(3) .0689(11) Uani d . 1 C H2 .5945 .3565 .5485 .083 Uiso calc R 1 H C3 .7365(4) .1984(5) .6438(4) .0867(14) Uani d . 1 C H3 .8001 .2338 .6274 .104 Uiso calc R 1 H C4 .7661(4) .0731(5) .7144(4) .0809(12) Uani d . 1 C H4 .8495 .0235 .7467 .097 Uiso calc R 1 H C5 .6733(4) .0208(4) .7375(3) .0745(11) Uani d . 1 C H5 .6940 -.0652 .7844 .089 Uiso calc R 1 H C6 .5485(4) .0954(4) .6912(3) .0592(10) Uani d . 1 C H6 .4860 .0587 .7077 .071 Uiso calc R 1 H C7 .2424(3) .4776(3) .6223(3) .0501(9) Uani d . 1 C C8 .2855(4) .4962(4) .7088(3) .0683(11) Uani d . 1 C H8 .3701 .4341 .7362 .082 Uiso calc R 1 H C9 .2038(5) .6067(4) .7549(4) .0915(14) Uani d . 1 C H9 .2338 .6167 .8138 .110 Uiso calc R 1 H C10 .0804(5) .7005(4) .7152(4) .0914(14) Uani d . 1 C H10 .0264 .7741 .7468 .110 Uiso calc R 1 H C11 .0366(4) .6858(4) .6290(4) .0853(13) Uani d . 1 C H11 -.0477 .7495 .6016 .102 Uiso calc R 1 H C12 .1167(4) .5768(4) .5822(3) .0716(11) Uani d . 1 C H12 .0863 .5693 .5223 .086 Uiso calc R 1 H C13 .2532(3) .2185(3) .5873(3) .0481(8) Uani d . 1 C C14 .1422(3) .2334(4) .6644(3) .0574(9) Uani d . 1 C H14 .1072 .3051 .6990 .069 Uiso calc R 1 H C15 .0833(4) .1449(4) .6908(3) .0695(11) Uani d . 1 C H15 .0096 .1568 .7427 .083 Uiso calc R 1 H C16 .1333(4) .0394(4) .6405(4) .0750(12) Uani d . 1 C H16 .0936 -.0205 .6583 .090 Uiso calc R 1 H C17 .2423(4) .0215(4) .5635(3) .0717(11) Uani d . 1 C H17 .2767 -.0505 .5294 .086 Uiso calc R 1 H C18 .2994(3) .1108(4) .5378(3) .0605(10) Uani d . 1 C H18 .3722 .0987 .4849 .073 Uiso calc R 1 H C19 .3716(5) .3919(4) .4085(3) .0660(11) Uani d . 1 C H19 .435(4) .420(4) .379(3) .109(17) Uiso d . 1 H C20 .3069(5) .4040(4) .3286(3) .0728(12) Uani d . 1 C H20 .238(4) .370(4) .349(3) .102(15) Uiso d . 1 H C21 .1857(4) .5924(4) .1083(3) .0661(11) Uani d . 1 C C22 .0754(5) .5628(5) .1157(4) .0861(13) Uani d . 1 C H22 .0801 .4790 .1580 .103 Uiso calc R 1 H C23 -.0397(6) .6562(8) .0614(5) .121(2) Uani d . 1 C H23 -.1124 .6351 .0667 .145 Uiso calc R 1 H C24 -.0486(7) .7795(8) -.0003(6) .144(3) Uani d . 1 C H24 -.1277 .8429 -.0360 .173 Uiso calc R 1 H C25 .0576(8) .8102(6) -.0096(5) .136(3) Uani d . 1 C H25 .0521 .8938 -.0534 .163 Uiso calc R 1 H C26 .1732(6) .7190(5) .0449(4) .0930(14) Uani d . 1 C H26 .2443 .7425 .0393 .112 Uiso calc R 1 H C27 .4393(4) .3197(4) .1137(3) .0611(10) Uani d . 1 C C28 .4030(4) .3177(4) .0162(3) .0736(11) Uani d . 1 C H28 .3285 .3924 -.0185 .088 Uiso calc R 1 H C29 .4750(5) .2072(5) -.0307(4) .0927(14) Uani d . 1 C H29 .4485 .2082 -.0962 .111 Uiso calc R 1 H C30 .5847(5) .0969(5) .0189(4) .0898(14) Uani d . 1 C H30 .6332 .0228 -.0129 .108 Uiso calc R 1 H C31 .6233(4) .0952(5) .1147(4) .0866(14) Uani d . 1 C H31 .6983 .0200 .1484 .104 Uiso calc R 1 H C32 .5513(4) .2048(5) .1619(3) .0805(12) Uani d . 1 C H32 .5783 .2019 .2279 .097 Uiso calc R 1 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 .0526(6) .0554(6) .0465(6) -.0226(5) -.0048(5) -.0136(5) Si2 .0840(8) .0771(8) .0468(6) -.0442(7) -.0050(6) -.0104(6) C1 .046(2) .051(2) .054(2) -.0201(18) .0009(17) -.0212(18) C2 .059(3) .054(2) .091(3) -.025(2) -.014(2) -.007(2) C3 .055(3) .079(3) .128(4) -.033(2) -.021(3) -.013(3) C4 .049(2) .083(3) .101(3) -.016(2) -.022(2) -.019(3) C5 .064(3) .067(3) .077(3) -.019(2) -.017(2) -.005(2) C6 .057(2) .065(3) .059(2) -.032(2) .0011(19) -.014(2) C7 .058(2) .044(2) .044(2) -.0206(18) -.0060(17) -.0064(16) C8 .074(3) .057(2) .067(3) -.015(2) -.020(2) -.017(2) C9 .120(4) .070(3) .083(3) -.026(3) -.016(3) -.037(3) C10 .098(4) .044(3) .104(4) -.007(3) .001(3) -.024(3) C11 .064(3) .058(3) .100(4) -.004(2) -.009(3) -.009(3) C12 .071(3) .065(3) .068(3) -.019(2) -.017(2) -.011(2) C13 .044(2) .050(2) .046(2) -.0142(17) -.0080(16) -.0138(17) C14 .053(2) .061(2) .059(2) -.021(2) -.0054(19) -.0210(19) C15 .054(2) .083(3) .076(3) -.034(2) .004(2) -.023(2) C16 .076(3) .073(3) .093(3) -.047(3) -.011(3) -.016(3) C17 .070(3) .064(3) .087(3) -.025(2) -.009(2) -.032(2) C18 .047(2) .061(2) .070(3) -.019(2) .0002(19) -.021(2) C19 .075(3) .074(3) .056(3) -.037(3) -.006(2) -.016(2) C20 .079(3) .091(3) .055(3) -.044(3) -.001(2) -.017(2) C21 .086(3) .064(3) .044(2) -.030(2) .006(2) -.017(2) C22 .082(3) .094(3) .075(3) -.036(3) -.002(3) -.017(3) C23 .080(4) .165(6) .097(4) -.024(4) -.002(3) -.054(4) C24 .108(5) .139(7) .091(5) .039(5) -.020(5) -.045(5) C25 .181(7) .070(4) .089(4) -.001(5) -.016(5) -.014(3) C26 .132(4) .070(3) .070(3) -.040(3) -.006(3) -.013(3) C27 .066(3) .069(3) .043(2) -.034(2) -.0005(19) -.0018(19) C28 .080(3) .067(3) .061(3) -.020(2) -.015(2) -.011(2) C29 .113(4) .076(3) .077(3) -.021(3) -.017(3) -.028(3) C30 .087(4) .065(3) .097(4) -.021(3) .006(3) -.020(3) C31 .065(3) .075(3) .088(4) -.017(3) -.011(3) .005(3) C32 .077(3) .089(3) .064(3) -.033(3) -.017(2) -.001(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C19 Si1 C1 108.84(18) y C19 Si1 C13 111.04(18) y C1 Si1 C13 108.81(15) y C19 Si1 C7 108.66(16) y C1 Si1 C7 109.48(15) y C13 Si1 C7 109.98(15) y C21 Si2 C20 111.20(19) y C21 Si2 C27 110.76(17) y C20 Si2 C27 109.02(18) y C21 Si2 H1 108.6(11) y C20 Si2 H1 108.4(11) y C27 Si2 H1 108.8(11) y C2 C1 C6 116.2(3) ? C2 C1 Si1 121.5(3) ? C6 C1 Si1 122.3(3) ? C3 C2 C1 122.2(4) ? C3 C2 H2 118.9 ? C1 C2 H2 118.9 ? C4 C3 C2 119.9(4) ? C4 C3 H3 120.1 ? C2 C3 H3 120.1 ? C5 C4 C3 120.0(4) ? C5 C4 H4 120.0 ? C3 C4 H4 120.0 ? C4 C5 C6 120.0(4) ? C4 C5 H5 120.0 ? C6 C5 H5 120.0 ? C5 C6 C1 121.8(3) ? C5 C6 H6 119.1 ? C1 C6 H6 119.1 ? C8 C7 C12 116.9(3) ? C8 C7 Si1 123.2(3) ? C12 C7 Si1 119.9(3) ? C7 C8 C9 120.8(4) ? C7 C8 H8 119.6 ? C9 C8 H8 119.6 ? C10 C9 C8 120.9(4) ? C10 C9 H9 119.6 ? C8 C9 H9 119.6 ? C9 C10 C11 119.5(4) ? C9 C10 H10 120.2 ? C11 C10 H10 120.2 ? C10 C11 C12 120.2(4) ? C10 C11 H11 119.9 ? C12 C11 H11 119.9 ? C11 C12 C7 121.6(4) ? C11 C12 H12 119.2 ? C7 C12 H12 119.2 ? C18 C13 C14 116.3(3) ? C18 C13 Si1 121.0(3) ? C14 C13 Si1 122.6(3) ? C15 C14 C13 121.7(3) ? C15 C14 H14 119.1 ? C13 C14 H14 119.1 ? C16 C15 C14 119.8(4) ? C16 C15 H15 120.1 ? C14 C15 H15 120.1 ? C15 C16 C17 120.3(4) ? C15 C16 H16 119.9 ? C17 C16 H16 119.9 ? C18 C17 C16 119.2(4) ? C18 C17 H17 120.4 ? C16 C17 H17 120.4 ? C17 C18 C13 122.6(3) ? C17 C18 H18 118.7 ? C13 C18 H18 118.7 ? C20 C19 Si1 129.0(4) ? C20 C19 H19 107(3) ? Si1 C19 H19 124(3) ? C19 C20 Si2 125.4(4) ? C19 C20 H20 116(2) ? Si2 C20 H20 118(2) ? C26 C21 C22 117.4(4) ? C26 C21 Si2 120.6(4) ? C22 C21 Si2 122.0(3) ? C23 C22 C21 120.6(5) ? C23 C22 H22 119.7 ? C21 C22 H22 119.7 ? C24 C23 C22 120.5(6) ? C24 C23 H23 119.7 ? C22 C23 H23 119.7 ? C25 C24 C23 120.0(7) ? C25 C24 H24 120.0 ? C23 C24 H24 120.0 ? C24 C25 C26 120.5(7) ? C24 C25 H25 119.8 ? C26 C25 H25 119.8 ? C25 C26 C21 121.0(5) ? C25 C26 H26 119.5 ? C21 C26 H26 119.5 ? C28 C27 C32 116.5(4) ? C28 C27 Si2 122.5(3) ? C32 C27 Si2 121.0(3) ? C29 C28 C27 121.5(4) ? C29 C28 H28 119.2 ? C27 C28 H28 119.2 ? C30 C29 C28 120.1(4) ? C30 C29 H29 119.9 ? C28 C29 H29 119.9 ? C31 C30 C29 120.0(4) ? C31 C30 H30 120.0 ? C29 C30 H30 120.0 ? C30 C31 C32 119.9(4) ? C30 C31 H31 120.0 ? C32 C31 H31 120.0 ? C31 C32 C27 121.9(4) ? C31 C32 H32 119.1 ? C27 C32 H32 119.1 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Si1 C19 1.852(4) y Si1 C1 1.864(3) y Si1 C13 1.868(3) y Si1 C7 1.875(3) y Si2 C21 1.855(4) y Si2 C20 1.865(4) y Si2 C27 1.869(4) y Si2 H1 1.35(3) y C1 C2 1.388(4) ? C1 C6 1.393(4) ? C2 C3 1.374(5) ? C2 H2 .9300 ? C3 C4 1.367(5) ? C3 H3 .9300 ? C4 C5 1.364(5) ? C4 H4 .9300 ? C5 C6 1.380(5) ? C5 H5 .9300 ? C6 H6 .9300 ? C7 C8 1.384(4) ? C7 C12 1.395(5) ? C8 C9 1.388(5) ? C8 H8 .9300 ? C9 C10 1.361(6) ? C9 H9 .9300 ? C10 C11 1.362(6) ? C10 H10 .9300 ? C11 C12 1.378(5) ? C11 H11 .9300 ? C12 H12 .9300 ? C13 C18 1.386(4) ? C13 C14 1.395(4) ? C14 C15 1.376(4) ? C14 H14 .9300 ? C15 C16 1.365(5) ? C15 H15 .9300 ? C16 C17 1.376(5) ? C16 H16 .9300 ? C17 C18 1.370(5) ? C17 H17 .9300 ? C18 H18 .9300 ? C19 C20 1.292(5) y C19 H19 .89(4) ? C20 H20 .97(4) ? C21 C26 1.386(5) ? C21 C22 1.395(5) ? C22 C23 1.370(6) ? C22 H22 .9300 ? C23 C24 1.359(8) ? C23 H23 .9300 ? C24 C25 1.355(8) ? C24 H24 .9300 ? C25 C26 1.370(7) ? C25 H25 .9300 ? C26 H26 .9300 ? C27 C28 1.383(5) ? C27 C32 1.391(5) ? C28 C29 1.382(5) ? C28 H28 .9300 ? C29 C30 1.363(6) ? C29 H29 .9300 ? C30 C31 1.358(6) ? C30 H30 .9300 ? C31 C32 1.377(6) ? C31 H31 .9300 ? C32 H32 .9300 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C19 Si1 C1 C2 48.3(3) C13 Si1 C1 C2 169.5(3) C7 Si1 C1 C2 -70.3(3) C19 Si1 C1 C6 -131.4(3) C13 Si1 C1 C6 -10.3(3) C7 Si1 C1 C6 110.0(3) C6 C1 C2 C3 -1.9(6) Si1 C1 C2 C3 178.4(3) C1 C2 C3 C4 .9(7) C2 C3 C4 C5 .7(7) C3 C4 C5 C6 -1.2(6) C4 C5 C6 C1 .1(6) C2 C1 C6 C5 1.4(5) Si1 C1 C6 C5 -178.9(3) C19 Si1 C7 C8 -124.5(3) C1 Si1 C7 C8 -5.7(3) C13 Si1 C7 C8 113.8(3) C19 Si1 C7 C12 55.4(3) C1 Si1 C7 C12 174.1(3) C13 Si1 C7 C12 -66.4(3) C12 C7 C8 C9 2.2(5) Si1 C7 C8 C9 -177.9(3) C7 C8 C9 C10 -1.1(7) C8 C9 C10 C11 .0(7) C9 C10 C11 C12 -.1(7) C10 C11 C12 C7 1.4(6) C8 C7 C12 C11 -2.4(5) Si1 C7 C12 C11 177.7(3) C19 Si1 C13 C18 51.7(3) C1 Si1 C13 C18 -68.1(3) C7 Si1 C13 C18 172.0(3) C19 Si1 C13 C14 -133.1(3) C1 Si1 C13 C14 107.1(3) C7 Si1 C13 C14 -12.8(3) C18 C13 C14 C15 .8(5) Si1 C13 C14 C15 -174.6(3) C13 C14 C15 C16 -.3(5) C14 C15 C16 C17 .0(6) C15 C16 C17 C18 -.3(6) C16 C17 C18 C13 .9(6) C14 C13 C18 C17 -1.2(5) Si1 C13 C18 C17 174.3(3) C1 Si1 C19 C20 141.2(4) C13 Si1 C19 C20 21.5(5) C7 Si1 C19 C20 -99.6(4) Si1 C19 C20 Si2 -179.1(2) C21 Si2 C20 C19 -134.7(4) C27 Si2 C20 C19 102.9(4) C20 Si2 C21 C26 128.0(3) C27 Si2 C21 C26 -110.6(3) C20 Si2 C21 C22 -52.5(4) C27 Si2 C21 C22 68.9(3) C26 C21 C22 C23 .4(6) Si2 C21 C22 C23 -179.1(3) C21 C22 C23 C24 -.4(8) C22 C23 C24 C25 1.0(10) C23 C24 C25 C26 -1.6(10) C24 C25 C26 C21 1.8(9) C22 C21 C26 C25 -1.1(6) Si2 C21 C26 C25 178.4(4) C21 Si2 C27 C28 9.0(4) C20 Si2 C27 C28 131.7(3) C21 Si2 C27 C32 -171.0(3) C20 Si2 C27 C32 -48.3(4) C32 C27 C28 C29 -.3(6) Si2 C27 C28 C29 179.7(3) C27 C28 C29 C30 -.1(7) C28 C29 C30 C31 .2(7) C29 C30 C31 C32 .2(7) C30 C31 C32 C27 -.6(7) C28 C27 C32 C31 .6(6) Si2 C27 C32 C31 -179.3(3)