Molecular Tectonics. Hydrogen-Bonded Networks Built from Tetraphenols Derived from Tetraphenylmethane and Tetraphenylsilane
Jean-Hugues Fournier; Thierry Maris; Michel Simard; James D. Wuest; Cryst. Growth & Design 2 (2003) 535–540; doi:

data_4500081
_publ_section_title
;
 Molecular Tectonics. Hydrogen-Bonded Networks Built from Tetraphenols
 Derived from Tetraphenylmethane and Tetraphenylsilane
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              535
_journal_page_last               540
_journal_volume                  2
_journal_year                    2003
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C24 H20 O4 Si'
_chemical_formula_sum            'C24 H20 O4 Si'
_chemical_formula_weight         400.49
_chemical_name_common            Tetrakis(3-hydroxyphenyl)silane
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1641(2)
_cell_length_b                   17.1641(2)
_cell_length_c                   7.26760(10)
_cell_measurement_reflns_used    11944
_cell_measurement_temperature    226.0
_cell_measurement_theta_max      72.82
_cell_measurement_theta_min      3.64
_cell_volume                     2141.08(5)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'Shelxl (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      226.0
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12866
_diffrn_reflns_theta_full        72.81
_diffrn_reflns_theta_max         72.81
_diffrn_reflns_theta_min         5.15
_diffrn_standards_decay_%        -0.06
_diffrn_standards_number         90
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0780P)^2^+1.1996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                1057
_reflns_number_total             1062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw376
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               4500081