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_7051733
_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            'C55 H64 Cl2 N26 O12'
_chemical_formula_weight         1352.22
_chemical_name_systematic
;
?
;
_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                68.835(8)
_cell_angle_beta                 69.689(7)
_cell_angle_gamma                73.900(8)
_cell_formula_units_Z            2
_cell_length_a                   16.897(9)
_cell_length_b                   18.037(9)
_cell_length_c                   18.475(10)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.23
_cell_volume                     4849(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.0833
_diffrn_reflns_av_sigmaI/netI    0.2155
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24565
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         15535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                5499
_reflns_number_total             15535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908490h.txt
_cod_data_source_block           p2
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7051733