Diethyl 4,5-diphenyl-3,6-bis(trimethylsilyl)benzene-1,2-dicarboxylate
Zhang, Jing; Qu, Hongmei; Zhang, Zhenyu; Zhou, Lishan; Acta Crystallographica Section E 67 (2011) o1864–; doi:10.1107/S160053681102397X

data_2230598
_publ_section_title
;
 Diethyl 4,5-diphenyl-3,6-bis(trimethylsilyl)benzene-1,2-dicarboxylate
;
_journal_coeditor_code           CV5108
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1864
_journal_paper_doi               10.1107/S160053681102397X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H38 O4 Si2'
_chemical_formula_moiety         'C30 H38 O4 Si2'
_chemical_formula_sum            'C30 H38 O4 Si2'
_chemical_formula_weight         518.78
_chemical_name_systematic
;
Diethyl 4,5-diphenyl-3,6-bis(trimethylsilyl)benzene-1,2-dicarboxylate
;
_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                63.40(3)
_cell_angle_beta                 67.63(3)
_cell_angle_gamma                65.99(3)
_cell_formula_units_Z            2
_cell_length_a                   11.534(2)
_cell_length_b                   12.389(3)
_cell_length_c                   12.853(3)
_cell_measurement_reflns_used    4247
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.896
_cell_measurement_theta_min      1.918
_cell_volume                     1455.2(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_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      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12066
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                3380
_reflns_number_total             6772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5108.cif
_cod_data_source_block           I
_cod_original_cell_volume        1455.1(5)
_cod_database_code               2230598
_cod_database_fobs_code          2230598