3,4-Diphenyl-2,5-bis(trimethylsilyl)cyclopentadienone
Saito, Masaichi; Ito, Toru; Acta Crystallographica Section E 64 (2008) o2121–; doi:10.1107/S1600536808032923

data_2219966
_publ_section_title
;
 3,4-Diphenyl-2,5-bis(trimethylsilyl)cyclopentadienone
;
_journal_coeditor_code           PV2107
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2121
_journal_paper_doi               10.1107/S1600536808032923
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C23 H28 O Si2'
_chemical_formula_moiety         'C23 H28 O Si2'
_chemical_formula_sum            'C23 H28 O Si2'
_chemical_formula_weight         376.63
_chemical_name_systematic
;
3,4-Diphenyl-2,5-bis(trimethylsilyl)cyclopentadienone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8418(6)
_cell_length_b                   11.8041(7)
_cell_length_c                   19.0181(12)
_cell_measurement_reflns_used    5798
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.69
_cell_volume                     2209.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16200
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details 'Flack (1983), with 2292 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.2508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                5181
_reflns_number_total             5286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2107.cif
_cod_data_source_block           I
_cod_database_code               2219966
_cod_database_fobs_code          2219966