Chlorotrimethylsilane
Buschmann, Jürgen; Lentz, Dieter; Luger, Peter; Röttger, Matthias; Acta Crystallographica Section C 56 (2000) 121–122; doi:10.1107/S0108270199012470

data_2010582
_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