Exclusion complexes of the HCl salts of benzidine and bis(4-aminophenyl) methane with two methyl-substituted cucurbiturils
Yan, Ying; Xue, Sai-Feng; Cong, Hang; Zhang, Jian-Xing; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; New Journal of Chemistry 33 (2009) 2136–; doi:10.1039/b908490h

data_7051732
_publ_section_title
;
 Exclusion complexes of the HCl salts of benzidine and
 bis(4-aminophenyl) methane with two methyl-substituted cucurbiturils
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2136
_journal_paper_doi               10.1039/b908490h
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C104 H118 Cl4 N52 O25'
_chemical_formula_weight         2638.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.475(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.9121(19)
_cell_length_b                   17.6841(14)
_cell_length_c                   16.8216(13)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.86
_cell_volume                     7016.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56648
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.86
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.090
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     nono
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         12318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3501
_refine_ls_wR_factor_ref         0.3773
_reflns_number_gt                6528
_reflns_number_total             12318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908490h.txt
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051732