Molecular recognition of a large bisphenol A derivative, α,α′-bis(4-hydroxyphenyl)-1,4-diisopropylbenzene, using p-benzoquinone derivatives
Iwase, Noriaki; Shigeno, Yuta; Wakabayashi, Takashi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Imai, Yoshitane; CrystEngComm 16 (2014) 159–; doi:10.1039/c3ce41432a

data_7213551
_publ_section_title
;
 Molecular recognition of a large bisphenol A derivative,
 \a,\a&#x2032;-bis(4-hydroxyphenyl)-1,4-diisopropylbenzene, using
 p-benzoquinone derivatives
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              159
_journal_paper_doi               10.1039/c3ce41432a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C27.5 H28.5 Cl0.5 O3'
_chemical_formula_weight         424.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5284(5)
_cell_length_b                   29.274(2)
_cell_length_c                   11.3182(8)
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.39
_cell_volume                     2162.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18921
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9452
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+1.6766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                3895
_reflns_number_total             4970
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41432a.txt
_cod_data_source_block           imai102_3
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C27.50 H28.50 Cl0.50 O3'
_cod_database_code               7213551