Triphenyl(prop-2-yn-1-yl)silane
Nelson, Björn; Schulte, Michaela; Strohmann, Carsten; Preut, Hans; Hiersemann, Martin; Acta Crystallographica Section E 68 (2012) o452–; doi:10.1107/S1600536812001109

data_2233481
_publ_section_title
;
 Triphenyl(prop-2-yn-1-yl)silane
;
_journal_coeditor_code           HB6593
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o452
_journal_paper_doi               10.1107/S1600536812001109
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H18 Si'
_chemical_formula_moiety         'C21 H18 Si'
_chemical_formula_sum            'C21 H18 Si'
_chemical_formula_weight         298.44
_chemical_name_systematic
;
Triphenyl(prop-2-yn-1-yl)silane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.289(7)
_cell_angle_beta                 65.189(10)
_cell_angle_gamma                72.957(8)
_cell_formula_units_Z            2
_cell_length_a                   9.6668(11)
_cell_length_b                   9.6857(7)
_cell_length_c                   10.1178(10)
_cell_measurement_reflns_used    2879
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1287
_cell_measurement_theta_min      2.1979
_cell_volume                     820.98(16)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8081
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                1940
_reflns_number_total             3224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6593.cif
_cod_data_source_block           I
_cod_database_code               2233481
_cod_database_fobs_code          2233481