Molecular structures of various alkyldichlorosilanes in the solid state
Wagler, Jörg; Gericke, Robert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00300E

data_7042860
_publ_section_title
;
 Molecular structures of various alkyldichlorosilanes in the solid state
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00300E
_journal_year                    2017
_chemical_formula_moiety         'C H3 Cl3 Si'
_chemical_formula_sum            'C H3 Cl3 Si'
_chemical_formula_weight         149.47
_chemical_name_systematic        methyltrichlorosilane
_chemical_properties_physical    ', Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.471(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8770(8)
_cell_length_b                   6.3981(3)
_cell_length_c                   9.8704(7)
_cell_measurement_reflns_used    20124
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.63
_cell_volume                     606.59(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11014
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         3.184
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.2497
_exptl_absorpt_correction_T_min  0.0143
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       column
_exptl_crystal_F_000             296
_exptl_crystal_recrystallization_method
'in situ (liquid in capillary) on difractometer'
_exptl_crystal_size_max          40.000
_exptl_crystal_size_mid          1.000
_exptl_crystal_size_min          1.000
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.5312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2669
_reflns_number_total             2936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00300e2.cif
_cod_data_source_block           cl3sime_01
_cod_database_code               7042860
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.010
_shelx_estimated_absorpt_t_max   0.305
_shelx_res_checksum              40943