#------------------------------------------------------------------------------ #$Date: 2015-01-23 12:30:19 +0000 (Fri, 23 Jan 2015) $ #$Revision: 130086 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006355.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_2006355 loop_ _publ_author_name 'Bartkowska, Beata' 'Kr\"uger, Carl' _publ_contact_author ; Prof Carl Kruger Max-Planck-Institut fur Kohlenforschung Kaiser-Wilhelm-Platz 1 D-45470 Mulheim an der Ruhr Germany ; _publ_section_title ; Tetravinylsilane ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1066 _journal_page_last 1068 _journal_paper_doi 10.1107/S010827019700437X _journal_volume 53 _journal_year 1997 _chemical_formula_structural 'C8 H12 Si' _chemical_formula_sum 'C8 H12 Si' _chemical_formula_weight 136.27 _chemical_name_common Tetravinylsilane _chemical_name_systematic ; Tetraethenylsilane ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 8.9952(13) _cell_length_b 20.460(2) _cell_length_c 9.864(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 98 _cell_measurement_theta_max 24.2 _cell_measurement_theta_min 9.5 _cell_volume 1815.4(5) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 298 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0699 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2103 _diffrn_reflns_theta_max 27.60 _diffrn_reflns_theta_min 1.99 _diffrn_standards_decay_% 10 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.180 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn .997 _exptl_crystal_density_meas ? _exptl_crystal_description cylinder _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.396 _refine_diff_density_min -0.342 _refine_ls_extinction_coef ?1 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.027 _refine_ls_goodness_of_fit_obs 1.079 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 130 _refine_ls_number_reflns 2103 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_restrained_S_obs 1.079 _refine_ls_R_factor_all 0.0463 _refine_ls_R_factor_obs .0399 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3 ; _refine_ls_wR_factor_all 0.1268 _refine_ls_wR_factor_obs .1222 _reflns_number_observed 1787 _reflns_number_total 2103 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file av1004.cif _[local]_cod_data_source_block 2406 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 1815.3(5) _cod_database_code 2006355 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 C1 .0391(7) .0263(6) .0346(6) -.0037(5) -.0036(5) .0009(5) C2 .0567(9) .0331(7) .0372(7) -.0080(6) -.0047(6) .0081(6) C3 .0310(6) .0351(7) .0302(6) .0031(5) .0018(5) .0065(5) C4 .0281(7) .0567(9) .0407(8) .0046(6) -.0041(5) .0030(6) C5 .0348(7) .0341(7) .0319(6) -.0069(5) -.0017(5) -.0012(5) C6 .0555(10) .0346(7) .0438(8) -.0088(6) .0059(6) -.0077(6) C7 .0266(6) .0383(7) .0333(6) .0022(5) .0017(4) -.0040(5) C8 .0284(7) .0474(8) .0409(7) -.0024(6) .0029(5) -.0021(6) Si .0226(3) .0250(2) .0255(2) -.00112(10) -.00075(10) .00120(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .0851(2) .71623(6) .38072(12) .0334(3) Uani d . 1 . C C2 .1195(2) .72815(7) .25321(14) .0423(4) Uani d . 1 . C C3 .18292(14) .59506(6) .53142(13) .0321(3) Uani d . 1 . C C4 .3163(2) .62131(9) .54367(15) .0418(4) Uani d . 1 . C C5 -.04221(15) .58508(6) .29817(13) .0336(3) Uani d . 1 . C C6 .0251(2) .53302(7) .2494(2) .0446(4) Uani d . 1 . C C7 -.13010(15) .64391(7) .56888(13) .0327(3) Uani d . 1 . C C8 -.2542(2) .60975(8) .5686(2) .0389(3) Uani d . 1 . C Si .02355(4) .63491(2) .44370(3) .0244(2) Uani d . 1 . Si H1 .099(2) .7509(9) .4461(17) .046(5) Uiso d . 1 . H H2A .102(2) .6959(9) .1842(18) .048(4) Uiso d . 1 . H H2B .161(2) .7685(9) .2189(19) .054(5) Uiso d . 1 . H H3 .167(2) .5545(10) .5708(17) .053(5) Uiso d . 1 . H H4A .394(3) .6019(9) .5872(18) .059(5) Uiso d . 1 . H H4B .341(2) .6640(9) .506(2) .050(5) Uiso d . 1 . H H5 -.126(3) .6011(9) .2566(19) .067(6) Uiso d . 1 . H H6A .1076(19) .5170(8) .2919(18) .046(4) Uiso d . 1 . H H6B -.015(3) .5066(12) .168(2) .084(7) Uiso d . 1 . H H7 -.115(2) .6728(8) .648(2) .066(6) Uiso d . 1 . H H8A -.267(2) .5782(7) .4993(19) .047(4) Uiso d . 1 . H H8B -.326(2) .6117(10) .643(2) .061(5) Uiso d . 1 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 C2 C1 Si 123.64(10) y C4 C3 Si 124.33(11) y C6 C5 Si 125.46(12) y C8 C7 Si 125.12(11) y C1 Si C3 108.50(6) y C1 Si C7 110.73(6) y C3 Si C7 107.85(6) y C1 Si C5 109.13(6) y C3 Si C5 111.34(6) y C7 Si C5 109.29(6) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.318(2) y C1 Si . 1.8604(12) y C3 C4 . 1.320(2) y C3 Si . 1.8624(13) y C5 C6 . 1.316(2) y C5 Si . 1.8574(13) y C7 C8 . 1.317(2) y C7 Si . 1.8624(13) y