#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/38/2103852.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_2103852 loop_ _publ_author_name 'Wunschel, Markus' 'Dinnebier, Robert E.' 'Carlson, Stefan' 'Bernatowicz, Piotr' 'van Smaalen, Sander' _publ_section_title ; Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 60 _journal_page_last 71 _journal_paper_doi 10.1107/S0108768102021791 _journal_volume 59 _journal_year 2003 _chemical_formula_moiety 'C13 H36 Si4' _chemical_formula_structural Si[Si(CH3)3]3[C(CH3)3]1 _chemical_formula_sum 'C13 H36 Si4' _chemical_formula_weight 304.8 _chemical_name_common ; Tert-butyl-tris(trimethylsilyl)silane ; _chemical_name_systematic ' ?' _space_group_IT_number 225 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4 2 3' _symmetry_space_group_name_H-M 'F m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.2645(2) _cell_length_b 13.2645(2) _cell_length_c 13.2645(2) _cell_measurement_temperature 295 _cell_volume 2333.85(6) _computing_cell_refinement JANA2000 _computing_data_collection 'SPEC package ESRF ' _computing_publication_material JANA2000 _computing_structure_refinement JANA2000 _diffrn_ambient_temperature 295 _diffrn_measurement_device_type two-circle _diffrn_radiation_monochromator Si(111) _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.399828(2) _exptl_absorpt_coefficient_mu 0.19 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 0.87770(4) _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_F_000 680 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.12 _refine_ls_hydrogen_treatment refU _refine_ls_number_parameters 13 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.501 _refine_ls_R_factor_gt 0.047 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.043 _refine_ls_wR_factor_ref 0.158 _cod_data_source_file os0101.cif _cod_data_source_block 2at295 _cod_original_cell_volume 2333.90(10) _cod_original_sg_symbol_H-M Fm-3m _cod_database_code 2103852 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x,z 3 x,-y,-z 4 z,x,y 5 -x,-y,z 6 y,x,-z 7 -x,z,y 8 y,-x,z 9 -x,y,-z 10 -z,-x,y 11 -y,-x,-z 12 x,-z,y 13 z,-x,-y 14 x,z,-y 15 -z,x,-y 16 -x,-z,-y 17 z,-y,x 18 y,z,x 19 -z,y,x 20 -y,-z,x 21 z,y,-x 22 -y,z,-x 23 -z,-y,-x 24 y,-z,-x 25 -x,-y,-z 26 y,-x,-z 27 -x,y,z 28 -z,-x,-y 29 x,y,-z 30 -y,-x,z 31 x,-z,-y 32 -y,x,-z 33 x,-y,z 34 z,x,-y 35 y,x,z 36 -x,z,-y 37 -z,x,y 38 -x,-z,y 39 z,-x,y 40 x,z,y 41 -z,y,-x 42 -y,-z,-x 43 z,-y,-x 44 y,z,-x 45 -z,-y,x 46 y,-z,x 47 z,y,x 48 -y,z,x 49 x,1/2+y,1/2+z 50 -y,1/2+x,1/2+z 51 x,1/2-y,1/2-z 52 z,1/2+x,1/2+y 53 -x,1/2-y,1/2+z 54 y,1/2+x,1/2-z 55 -x,1/2+z,1/2+y 56 y,1/2-x,1/2+z 57 -x,1/2+y,1/2-z 58 -z,1/2-x,1/2+y 59 -y,1/2-x,1/2-z 60 x,1/2-z,1/2+y 61 z,1/2-x,1/2-y 62 x,1/2+z,1/2-y 63 -z,1/2+x,1/2-y 64 -x,1/2-z,1/2-y 65 z,1/2-y,1/2+x 66 y,1/2+z,1/2+x 67 -z,1/2+y,1/2+x 68 -y,1/2-z,1/2+x 69 z,1/2+y,1/2-x 70 -y,1/2+z,1/2-x 71 -z,1/2-y,1/2-x 72 y,1/2-z,1/2-x 73 -x,1/2-y,1/2-z 74 y,1/2-x,1/2-z 75 -x,1/2+y,1/2+z 76 -z,1/2-x,1/2-y 77 x,1/2+y,1/2-z 78 -y,1/2-x,1/2+z 79 x,1/2-z,1/2-y 80 -y,1/2+x,1/2-z 81 x,1/2-y,1/2+z 82 z,1/2+x,1/2-y 83 y,1/2+x,1/2+z 84 -x,1/2+z,1/2-y 85 -z,1/2+x,1/2+y 86 -x,1/2-z,1/2+y 87 z,1/2-x,1/2+y 88 x,1/2+z,1/2+y 89 -z,1/2+y,1/2-x 90 -y,1/2-z,1/2-x 91 z,1/2-y,1/2-x 92 y,1/2+z,1/2-x 93 -z,1/2-y,1/2+x 94 y,1/2-z,1/2+x 95 z,1/2+y,1/2+x 96 -y,1/2+z,1/2+x 97 1/2+x,y,1/2+z 98 1/2-y,x,1/2+z 99 1/2+x,-y,1/2-z 100 1/2+z,x,1/2+y 101 1/2-x,-y,1/2+z 102 1/2+y,x,1/2-z 103 1/2-x,z,1/2+y 104 1/2+y,-x,1/2+z 105 1/2-x,y,1/2-z 106 1/2-z,-x,1/2+y 107 1/2-y,-x,1/2-z 108 1/2+x,-z,1/2+y 109 1/2+z,-x,1/2-y 110 1/2+x,z,1/2-y 111 1/2-z,x,1/2-y 112 1/2-x,-z,1/2-y 113 1/2+z,-y,1/2+x 114 1/2+y,z,1/2+x 115 1/2-z,y,1/2+x 116 1/2-y,-z,1/2+x 117 1/2+z,y,1/2-x 118 1/2-y,z,1/2-x 119 1/2-z,-y,1/2-x 120 1/2+y,-z,1/2-x 121 1/2-x,-y,1/2-z 122 1/2+y,-x,1/2-z 123 1/2-x,y,1/2+z 124 1/2-z,-x,1/2-y 125 1/2+x,y,1/2-z 126 1/2-y,-x,1/2+z 127 1/2+x,-z,1/2-y 128 1/2-y,x,1/2-z 129 1/2+x,-y,1/2+z 130 1/2+z,x,1/2-y 131 1/2+y,x,1/2+z 132 1/2-x,z,1/2-y 133 1/2-z,x,1/2+y 134 1/2-x,-z,1/2+y 135 1/2+z,-x,1/2+y 136 1/2+x,z,1/2+y 137 1/2-z,y,1/2-x 138 1/2-y,-z,1/2-x 139 1/2+z,-y,1/2-x 140 1/2+y,z,1/2-x 141 1/2-z,-y,1/2+x 142 1/2+y,-z,1/2+x 143 1/2+z,y,1/2+x 144 1/2-y,z,1/2+x 145 1/2+x,1/2+y,z 146 1/2-y,1/2+x,z 147 1/2+x,1/2-y,-z 148 1/2+z,1/2+x,y 149 1/2-x,1/2-y,z 150 1/2+y,1/2+x,-z 151 1/2-x,1/2+z,y 152 1/2+y,1/2-x,z 153 1/2-x,1/2+y,-z 154 1/2-z,1/2-x,y 155 1/2-y,1/2-x,-z 156 1/2+x,1/2-z,y 157 1/2+z,1/2-x,-y 158 1/2+x,1/2+z,-y 159 1/2-z,1/2+x,-y 160 1/2-x,1/2-z,-y 161 1/2+z,1/2-y,x 162 1/2+y,1/2+z,x 163 1/2-z,1/2+y,x 164 1/2-y,1/2-z,x 165 1/2+z,1/2+y,-x 166 1/2-y,1/2+z,-x 167 1/2-z,1/2-y,-x 168 1/2+y,1/2-z,-x 169 1/2-x,1/2-y,-z 170 1/2+y,1/2-x,-z 171 1/2-x,1/2+y,z 172 1/2-z,1/2-x,-y 173 1/2+x,1/2+y,-z 174 1/2-y,1/2-x,z 175 1/2+x,1/2-z,-y 176 1/2-y,1/2+x,-z 177 1/2+x,1/2-y,z 178 1/2+z,1/2+x,-y 179 1/2+y,1/2+x,z 180 1/2-x,1/2+z,-y 181 1/2-z,1/2+x,y 182 1/2-x,1/2-z,y 183 1/2+z,1/2-x,y 184 1/2+x,1/2+z,y 185 1/2-z,1/2+y,-x 186 1/2-y,1/2-z,-x 187 1/2+z,1/2-y,-x 188 1/2+y,1/2+z,-x 189 1/2-z,1/2-y,x 190 1/2+y,1/2-z,x 191 1/2+z,1/2+y,x 192 1/2-y,1/2+z,x 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_occupancy _atom_site_type_symbol Si0 0 0 0 0.230(18) Uiso d 1 Si Si1 0 0 0 1.14(14) Uiso d 3 Si C1 0 0 0 1.14(14) Uiso d 1 C Met1 0 0 0 0.98(7) Uiso d 3 C Met2 0 0 0 0.98(7) Uiso d 9 C H1 0 0 0 0.98(7) Uiso d 9 H H2 0 0 0 0.98(7) Uiso d 27 H loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si 0.082 0.070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'