Adsorptive Removal of Bisphenol A by Calix[4]crown Derivatives: Significant Contribution of Hydrogen Bonding Interaction to the Control of Adsorption Behavior
Hirohito Tsue; Tatsuya Takimoto; Chieko Kikuchi; Haruna Yanase; Hiroki Takahashi; Koji Amezawa; Koichi Ishibashi; Shunitz Tanaka; Rui Tamura; Chemistry Letters 34 (2005) 1030–; doi:10.1246/cl.2005.1030

data_8000055
_publ_section_title
;
 Adsorptive Removal of Bisphenol A by Calix[4]crown Derivatives:
 Significant Contribution of Hydrogen Bonding Interaction to the
 Control of Adsorption Behavior
;
_journal_issue                   7
_journal_name_full               'Chemistry Letters'
_journal_page_first              1030
_journal_paper_doi               10.1246/cl.2005.1030
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C68 H81 Cl9 O8 '
_chemical_formula_sum            'C68 H81 Cl9 O8'
_chemical_formula_weight         1345.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.173(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4063(8)
_cell_length_b                   13.0233(6)
_cell_length_c                   30.268(1)
_cell_measurement_reflns_used    46824
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6850.9(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            67683
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2824.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.88
_refine_diff_density_min         -2.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     854
_refine_ls_number_reflns         23107
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.0340
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0042Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                23107
_reflns_number_total             66178
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_formula_sum        'C68 H81 Cl9 O8 '
_cod_database_code               8000055