#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/7/7100126.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_7100126 _journal_name_full 'Chemical Communications' _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Mitsuo Kira' 'Natsuki Hamada' 'Chizuko Kabuto' 'Wataru Setaka' _publ_section_title ; Intramolecular Charge-Transfer Fluorescence of 1-Phenylbicyclo[2.2.2]octasilane ; _chemical_formula_sum 'C19 H44 Si8' _chemical_formula_weight 497.26 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.9526(5) _cell_length_b 16.4089(9) _cell_length_c 18.5655(11) _cell_angle_alpha 90.00 _cell_angle_beta 92.026(3) _cell_angle_gamma 90.00 _cell_volume 3030.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.090 _diffrn_ambient_temperature 173(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.80297(5) 0.18886(3) 0.48552(3) 0.02240(13) Uani 1 1 d . . . Si2 Si 1.02549(5) 0.19923(3) 0.53246(3) 0.02675(14) Uani 1 1 d . . . Si3 Si 1.03326(6) 0.29120(3) 0.63018(3) 0.02812(14) Uani 1 1 d . . . Si4 Si 0.81646(6) 0.31403(3) 0.67069(3) 0.02948(14) Uani 1 1 d . . . Si5 Si 0.71863(6) 0.18602(4) 0.68708(3) 0.03071(15) Uani 1 1 d . . . Si6 Si 0.67072(6) 0.12812(4) 0.57364(3) 0.02765(14) Uani 1 1 d . . . Si7 Si 0.71860(6) 0.32021(4) 0.46467(3) 0.02981(14) Uani 1 1 d . . . Si8 Si 0.69799(7) 0.38730(4) 0.57819(3) 0.03859(17) Uani 1 1 d . . . C1 C 0.7937(2) 0.12551(12) 0.39943(11) 0.0280(4) Uani 1 1 d . . . C2 C 0.9039(3) 0.11722(17) 0.35638(13) 0.0485(6) Uani 1 1 d . . . H2 H 0.9846 0.1453 0.3695 0.058 Uiso 1 1 calc R . . C3 C 0.9003(3) 0.0692(2) 0.29481(15) 0.0611(8) Uani 1 1 d . . . H3 H 0.9776 0.0648 0.2665 0.073 Uiso 1 1 calc R . . C4 C 0.7854(3) 0.02836(16) 0.27507(14) 0.0538(7) Uani 1 1 d . . . H4 H 0.7823 -0.0045 0.2329 0.065 Uiso 1 1 calc R . . C5 C 0.6742(3) 0.03502(16) 0.31657(14) 0.0506(7) Uani 1 1 d . . . H5 H 0.5941 0.0066 0.3031 0.061 Uiso 1 1 calc R . . C6 C 0.6785(3) 0.08321(15) 0.37823(13) 0.0429(6) Uani 1 1 d . . . H6 H 0.6008 0.0872 0.4064 0.051 Uiso 1 1 calc R . . C7 C 1.0821(3) 0.09533(14) 0.56393(15) 0.0439(6) Uani 1 1 d . . . H7A H 1.0196 0.0745 0.5992 0.066 Uiso 1 1 calc R . . H7B H 1.1725 0.0992 0.5864 0.066 Uiso 1 1 calc R . . H7C H 1.0837 0.0582 0.5226 0.066 Uiso 1 1 calc R . . C8 C 1.1499(2) 0.23677(17) 0.46503(14) 0.0467(6) Uani 1 1 d . . . H8A H 1.1228 0.2909 0.4477 0.070 Uiso 1 1 calc R . . H8B H 1.1516 0.1989 0.4243 0.070 Uiso 1 1 calc R . . H8C H 1.2397 0.2399 0.4883 0.070 Uiso 1 1 calc R . . C9 C 1.1499(3) 0.25041(16) 0.70387(14) 0.0461(6) Uani 1 1 d . . . H9A H 1.1152 0.1984 0.7213 0.069 Uiso 1 1 calc R . . H9B H 1.1556 0.2895 0.7438 0.069 Uiso 1 1 calc R . . H9C H 1.2395 0.2421 0.6849 0.069 Uiso 1 1 calc R . . C10 C 1.1075(3) 0.39027(15) 0.59926(15) 0.0486(6) Uani 1 1 d . . . H10A H 1.0496 0.4137 0.5608 0.073 Uiso 1 1 calc R . . H10B H 1.1972 0.3803 0.5810 0.073 Uiso 1 1 calc R . . H10C H 1.1144 0.4284 0.6399 0.073 Uiso 1 1 calc R . . C11 C 0.8213(3) 0.37358(16) 0.75832(14) 0.0483(6) Uani 1 1 d . . . H11A H 0.8624 0.4270 0.7506 0.072 Uiso 1 1 calc R . . H11B H 0.8744 0.3435 0.7950 0.072 Uiso 1 1 calc R . . H11C H 0.7295 0.3810 0.7746 0.072 Uiso 1 1 calc R . . C12 C 0.8365(3) 0.11669(16) 0.74060(14) 0.0504(7) Uani 1 1 d . . . H12A H 0.9205 0.1105 0.7151 0.076 Uiso 1 1 calc R . . H12B H 0.7943 0.0632 0.7461 0.076 Uiso 1 1 calc R . . H12C H 0.8558 0.1405 0.7883 0.076 Uiso 1 1 calc R . . C13 C 0.5590(3) 0.1951(2) 0.73887(15) 0.0590(8) Uani 1 1 d . . . H13A H 0.4953 0.2307 0.7125 0.089 Uiso 1 1 calc R . . H13B H 0.5800 0.2183 0.7866 0.089 Uiso 1 1 calc R . . H13C H 0.5189 0.1410 0.7443 0.089 Uiso 1 1 calc R . . C14 C 0.7011(3) 0.01509(14) 0.57726(14) 0.0454(6) Uani 1 1 d . . . H14A H 0.7967 0.0047 0.5879 0.068 Uiso 1 1 calc R . . H14B H 0.6748 -0.0093 0.5307 0.068 Uiso 1 1 calc R . . H14C H 0.6477 -0.0090 0.6151 0.068 Uiso 1 1 calc R . . C15 C 0.4854(2) 0.14633(18) 0.55299(14) 0.0480(6) Uani 1 1 d . . . H15A H 0.4679 0.2051 0.5510 0.072 Uiso 1 1 calc R . . H15B H 0.4326 0.1217 0.5908 0.072 Uiso 1 1 calc R . . H15C H 0.4599 0.1217 0.5064 0.072 Uiso 1 1 calc R . . C16 C 0.5503(3) 0.31634(17) 0.41531(14) 0.0509(7) Uani 1 1 d . . . H16A H 0.4864 0.2864 0.4443 0.076 Uiso 1 1 calc R . . H16B H 0.5596 0.2887 0.3689 0.076 Uiso 1 1 calc R . . H16C H 0.5172 0.3719 0.4070 0.076 Uiso 1 1 calc R . . C17 C 0.8351(3) 0.37883(15) 0.40594(15) 0.0521(7) Uani 1 1 d . . . H17A H 0.9242 0.3823 0.4299 0.078 Uiso 1 1 calc R . . H17B H 0.7994 0.4339 0.3978 0.078 Uiso 1 1 calc R . . H17C H 0.8421 0.3508 0.3596 0.078 Uiso 1 1 calc R . . C18 C 0.7659(4) 0.49443(16) 0.57332(16) 0.0609(8) Uani 1 1 d . . . H18A H 0.8619 0.4926 0.5633 0.091 Uiso 1 1 calc R . . H18B H 0.7535 0.5221 0.6194 0.091 Uiso 1 1 calc R . . H18C H 0.7176 0.5243 0.5347 0.091 Uiso 1 1 calc R . . C19 C 0.5137(3) 0.3974(2) 0.59758(16) 0.0669(9) Uani 1 1 d . . . H19A H 0.4735 0.3431 0.6009 0.100 Uiso 1 1 calc R . . H19B H 0.4680 0.4281 0.5586 0.100 Uiso 1 1 calc R . . H19C H 0.5041 0.4264 0.6433 0.100 Uiso 1 1 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 Si1 0.0219(3) 0.0240(3) 0.0212(3) 0.0002(2) 0.0005(2) -0.0015(2) Si2 0.0204(3) 0.0314(3) 0.0285(3) 0.0002(2) 0.0015(2) 0.0011(2) Si3 0.0235(3) 0.0300(3) 0.0307(3) -0.0003(2) -0.0024(2) -0.0053(2) Si4 0.0287(3) 0.0303(3) 0.0294(3) -0.0051(2) 0.0008(2) -0.0008(2) Si5 0.0299(3) 0.0401(3) 0.0222(3) -0.0014(2) 0.0027(2) -0.0100(2) Si6 0.0264(3) 0.0337(3) 0.0228(3) 0.0000(2) 0.0003(2) -0.0105(2) Si7 0.0312(3) 0.0296(3) 0.0285(3) 0.0021(2) -0.0009(2) 0.0051(2) Si8 0.0395(4) 0.0466(4) 0.0297(3) 0.0018(3) 0.0021(3) 0.0109(3) C1 0.0369(11) 0.0243(10) 0.0227(10) 0.0016(7) -0.0006(8) 0.0019(8) C2 0.0498(15) 0.0618(16) 0.0342(13) -0.0081(12) 0.0059(11) -0.0058(12) C3 0.0677(19) 0.081(2) 0.0353(14) -0.0155(14) 0.0098(13) 0.0076(17) C4 0.081(2) 0.0495(15) 0.0301(13) -0.0100(11) -0.0101(13) 0.0165(14) C5 0.0596(17) 0.0495(15) 0.0416(14) -0.0104(12) -0.0155(13) -0.0009(13) C6 0.0443(14) 0.0472(14) 0.0368(13) -0.0068(11) -0.0023(11) -0.0028(11) C7 0.0406(13) 0.0382(13) 0.0526(15) 0.0007(11) -0.0046(11) 0.0128(10) C8 0.0302(12) 0.0674(17) 0.0431(14) 0.0050(12) 0.0095(10) -0.0037(11) C9 0.0375(13) 0.0575(16) 0.0423(14) -0.0006(12) -0.0137(11) -0.0031(11) C10 0.0469(15) 0.0437(14) 0.0552(16) 0.0033(12) 0.0032(12) -0.0193(11) C11 0.0549(16) 0.0496(15) 0.0404(14) -0.0179(11) 0.0006(12) -0.0002(12) C12 0.0648(18) 0.0460(14) 0.0391(14) 0.0127(11) -0.0166(13) -0.0160(13) C13 0.0494(16) 0.087(2) 0.0421(15) -0.0160(14) 0.0229(12) -0.0193(15) C14 0.0636(17) 0.0332(12) 0.0397(13) -0.0003(10) 0.0049(12) -0.0158(11) C15 0.0285(12) 0.0767(18) 0.0386(13) 0.0003(13) -0.0014(10) -0.0158(12) C16 0.0463(15) 0.0649(17) 0.0403(14) -0.0010(12) -0.0155(12) 0.0158(13) C17 0.0693(19) 0.0376(13) 0.0502(16) 0.0137(12) 0.0146(14) -0.0008(12) C18 0.090(2) 0.0415(15) 0.0507(17) 0.0023(12) 0.0011(16) 0.0141(15) C19 0.0472(16) 0.111(3) 0.0426(16) 0.0000(16) 0.0066(13) 0.0321(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 C1 1.906(2) . ? Si1 Si7 2.3404(8) . ? Si1 Si6 2.3568(8) . ? Si1 Si2 2.3573(8) . ? Si2 C7 1.882(2) . ? Si2 C8 1.895(2) . ? Si2 Si3 2.3591(8) . ? Si3 C10 1.884(2) . ? Si3 C9 1.886(2) . ? Si3 Si4 2.3402(8) . ? Si4 C11 1.897(2) . ? Si4 Si5 2.3395(8) . ? Si4 Si8 2.3753(9) . ? Si5 C12 1.891(3) . ? Si5 C13 1.892(3) . ? Si5 Si6 2.3442(8) . ? Si6 C14 1.880(2) . ? Si6 C15 1.894(2) . ? Si7 C16 1.882(3) . ? Si7 C17 1.883(3) . ? Si7 Si8 2.3930(9) . ? Si8 C18 1.887(3) . ? Si8 C19 1.888(3) . ? C1 C6 1.386(3) . ? C1 C2 1.386(3) . ? C2 C3 1.388(4) . ? C3 C4 1.364(4) . ? C4 C5 1.375(4) . ? C5 C6 1.391(3) . ? _cod_database_code 7100126