#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010582.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_2010582 loop_ _publ_author_name 'Buschmann, J\"urgen' 'Lentz, Dieter' 'Luger, Peter' 'R\"ottger, Matthias' _publ_section_title ; Chlorotrimethylsilane ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 121 _journal_page_last 122 _journal_paper_doi 10.1107/S0108270199012470 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C3 H9 Cl Si' _chemical_formula_weight 108.64 _chemical_melting_point 176 _chemical_name_systematic ; chlorotrimethylsilane ; _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 90.800(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.2920(10) _cell_length_b 7.7350(10) _cell_length_c 6.745(3) _cell_measurement_reflns_used 126 _cell_measurement_temperature 157 _cell_measurement_theta_max 17.3 _cell_measurement_theta_min 8.0 _cell_volume 328.24(16) _computing_cell_refinement 'Stoe software' _computing_data_collection 'Stoe software' _computing_data_reduction 'Stoe routine REDUC' _computing_molecular_graphics 'ORTEPII (Johnson, 1971)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS90 (Sheldrick, 1990)' _diffrn_ambient_temperature 157.0(10) _diffrn_detector_area_resol_mean ; Conventional scintillation counter for measuring the X-ray reflections individually. ; _diffrn_measured_fraction_theta_full .864 _diffrn_measured_fraction_theta_max .864 _diffrn_measurement_device_type ; Siemens four-circle single-crystal X-ray diffractometer with an open \c-circle of 100\% and an integrated N~2~ gas stream cooling device. ; _diffrn_measurement_method ; \w-2\q scan; \D\w = 1.38\% + 0.52\% \\times tan\w ; _diffrn_radiation_monochromator 'Nb filter' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .7107 _diffrn_reflns_av_R_equivalents .021 _diffrn_reflns_av_sigmaI/netI .038 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -3 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1216 _diffrn_reflns_theta_full 31.01 _diffrn_reflns_theta_max 31.01 _diffrn_reflns_theta_min 3.02 _diffrn_standards_decay_% 45 _diffrn_standards_interval_time 70 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu .626 _exptl_absorpt_correction_T_max .864 _exptl_absorpt_correction_T_min .853 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details '(the cylinder was approximated by an octagonal prism)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.099 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 116 _exptl_crystal_size_max .8 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .3 _refine_diff_density_max .45 _refine_diff_density_min -.22 _refine_ls_extinction_coef none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 47 _refine_ls_number_reflns 971 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.122 _refine_ls_R_factor_all .066 _refine_ls_R_factor_gt .037 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0947P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .096 _reflns_number_gt 689 _reflns_number_total 971 _reflns_threshold_expression I>2\s(I) _cod_data_source_file sk1303.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M 'P 21/m' _cod_database_code 2010582 _cod_database_fobs_code 2010582 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Si .68153(11) .2500 .31380(10) .0333(2) Uani d S 1 . . Si C1 .7633(4) .0518(4) .1838(4) .0543(6) Uani d . 1 . . C C2 .7706(6) .2500 .5756(5) .0474(7) Uani d S 1 . . C Cl .34994(10) .2500 .31351(12) .0467(2) Uani d S 1 . . Cl H11 .707(5) .054(5) .053(5) .089(10) Uiso d . 1 . . H H12 .716(5) -.048(5) .235(4) .071(9) Uiso d . 1 . . H H13 .912(5) .050(4) .186(4) .069(8) Uiso d . 1 . . H H21 .927(8) .2500 .600(7) .085(14) Uiso d S 1 . . H H22 .715(4) .149(4) .645(4) .067(8) Uiso d . 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 Si .0258(4) .0405(4) .0336(4) .000 .0002(2) .000 C1 .0427(12) .0639(17) .0562(14) .0087(12) .0013(10) -.0182(13) C2 .0494(18) .0523(19) .0404(15) .000 -.0085(12) .000 Cl .0268(3) .0491(5) .0642(5) .000 .0027(3) .000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Si C1 H11 . . 109(2) no Si C1 H12 . . 115.9(19) no Si C1 H13 . . 107(2) no Si C2 H21 . . 117(3) no Si C2 H22 . . 110.7(16) no C1 Si C1 . 4_565 112.6(2) y C1 Si C2 . . 111.87(11) y C1 Si C2 4_565 . 111.87(11) y C1 Si Cl . . 106.57(9) y C1 Si Cl 4_565 . 106.57(9) y C2 Si Cl . . 106.92(12) 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 H11 . .95(4) no C1 H12 . .90(4) no C1 H13 . .93(3) no C2 H21 . 1.00(5) no C2 H22 . .98(3) no Si C1 . 1.843(3) y Si C1 4_565 1.843(3) y Si C2 . 1.845(3) y Si Cl . 2.0863(9) y