Molecular tectonics - Use of urethanes and ureas derived from tetraphenylmethane and tetraphenylsilane to build porous chiral hydrogenbonded networks
Dominic Laliberté; Thierry Maris; James D. Wuest; Can. J. Chem. 82 (2004) 386–398; doi:10.1139/v03-208

data_1501614
_publ_section_title
;
 Molecular tectonics - Use of urethanes and ureas derived from
 tetraphenylmethane and tetraphenylsilane to build porous chiral
 hydrogenbonded networks
;
_journal_name_full               'Can. J. Chem.'
_journal_page_first              386
_journal_page_last               398
_journal_paper_doi               10.1139/v03-208
_journal_volume                  82
_journal_year                    2004
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C53 H80 N8 O16 y'
_chemical_formula_weight         1174.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                   17.281(2)
_cell_length_b                   17.281(2)
_cell_length_c                   20.591(2)
_cell_measurement_reflns_used    4821
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      47.60
_cell_measurement_theta_min      3.62
_cell_volume                     6149.2(12)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31830
_diffrn_reflns_theta_full        61.88
_diffrn_reflns_theta_max         61.88
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        -5.91
_diffrn_standards_number         12
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.149
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2721
_reflns_number_gt                2226
_reflns_number_total             4715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw642
_cod_original_cell_volume        6148.8(12)
_cod_original_sg_symbol_H-M      P-421c
_cod_database_code               1501614