<i>cis</i>-1,2,2,3-Tetraphenyl-2,3-dihydro-1<i>H</i>-2-benzosilole
Luong C. Duong; Stephen K. Cope; Daniel S. Jones; Craig A. Ogle; Acta Crystallographica Section E 62 (2006) o3574–o3576; doi:10.1107/S1600536806028169

data_2209909
_publ_section_title
;
 <i>cis</i>-1,2,2,3-Tetraphenyl-2,3-dihydro-1<i>H</i>-2-benzosilole
;
_journal_coeditor_code           JH2026
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3574
_journal_page_last               o3576
_journal_paper_doi               10.1107/S1600536806028169
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C32 H26 Si1'
_chemical_formula_moiety         'C32 H26 Si1'
_chemical_formula_sum            'C32 H26 Si'
_chemical_formula_weight         438.62
_chemical_name_systematic
;
cis-1,2,2,3-Tetraphenyl-2,3-dihydro-1H-2-benzosilole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.620(14)
_cell_angle_beta                 84.657(18)
_cell_angle_gamma                66.77(2)
_cell_formula_units_Z            2
_cell_length_a                   9.877(3)
_cell_length_b                   10.633(2)
_cell_length_c                   13.693(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      3.50
_cell_volume                     1219.2(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7796
_diffrn_reflns_theta_full        69.87
_diffrn_reflns_theta_max         69.87
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 94
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.199
_refine_ls_extinction_coef       0.0250(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.2363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4113
_reflns_number_total             4604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2026.cif
_cod_data_source_block           3
_cod_database_code               2209909
_cod_database_fobs_code          2209909