3-(Trimethylsilylethynyl)carbazole
Khan, Muhammad S.; Male, Louise; Raithby, Paul R.; Teat, Simon J.; Bond, Andrew D.; Acta Crystallographica Section E 59 (2003) o1342–o1344; doi:10.1107/S1600536803017963

data_2202993
_publ_section_title
;
 3-(Trimethylsilylethynyl)carbazole
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1342
_journal_page_last               o1344
_journal_paper_doi               10.1107/S1600536803017963
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Si (C H3)3 (C14 H8 N)]'
_chemical_formula_moiety         'C17 H17 N Si'
_chemical_formula_sum            'C17 H17 N Si'
_chemical_formula_weight         263.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.394(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   33.402(3)
_cell_length_b                   5.8135(4)
_cell_length_c                   22.8511(17)
_cell_measurement_reflns_used    13603
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      2.31
_cell_volume                     4389.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.688
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21435
_diffrn_reflns_theta_full        24.48
_diffrn_reflns_theta_max         24.48
_diffrn_reflns_theta_min         3.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0602P)^2^+9.4726P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                5999
_reflns_number_total             7939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6110.cif
_cod_data_source_block           I
_cod_original_cell_volume        4389.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202993
_cod_database_fobs_code          2202993