2,2,4,4-Tetra-<i>tert</i>-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde
Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Siquet, C.; Borges, F.; Acta Crystallographica, Section C: Crystal Structure Communications 62 (2006) o96–o97; doi:10.1107/s0108270105043052

data_2014382
_publ_section_title
;
 2,2,4,4-Tetra-<i>tert</i>-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           SF1028
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              o96
_journal_page_last               o97
_journal_paper_doi               10.1107/s0108270105043052
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H40 O4 Si2'
_chemical_formula_moiety         'C23 H40 O4 Si2'
_chemical_formula_sum            'C23 H40 O4 Si2'
_chemical_formula_weight         436.73
_chemical_name_systematic
;
 2,2,4,4-Tetra-tert-butyl-1,3,5,2,4-benzotrioxadisilepine-7-carbaldehyde
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                98.127(8)
_cell_angle_beta                 90.392(5)
_cell_angle_gamma                107.899(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8451(5)
_cell_length_b                   9.751(3)
_cell_length_c                   16.1106(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      8.32
_cell_volume                     1307.2(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek,1997)'
_computing_molecular_graphics    'ORTEPII (Johnson,1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Enraf--Nonius MACH3'
_diffrn_measurement_method       '\w--2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5292
_diffrn_reflns_theta_full        72.25
_diffrn_reflns_theta_max         72.25
_diffrn_reflns_theta_min         4.82
_diffrn_standards_decay_%        0.093
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.302
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0607P)^2^+0.8484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                3922
_reflns_number_total             5079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf1028sup1.cif
_cod_data_source_block           II
_cod_database_code               2014382
_cod_database_fobs_code          2014382