Visualization of molecular recognition: a novel system based on charge-transfer complexes composed of 1,1'-bi-2-naphthol derivatives and p-benzoquinone.
Imai, Yoshitane; Tajima, Nobuo; Sato, Tomohiro; Kuroda, Reiko; Organic letters 8 (2006) 2941–2944; doi:10.1021/ol060862q

data_1506022
_publ_section_title
;
 Visualization of molecular recognition: a novel system based on
 charge-transfer complexes composed of 1,1'-bi-2-naphthol derivatives and
 p-benzoquinone.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              2941
_journal_page_last               2944
_journal_paper_doi               10.1021/ol060862q
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C33 H22 Br2 O3'
_chemical_formula_weight         626.33
_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                82.553(5)
_cell_angle_beta                 83.598(2)
_cell_angle_gamma                78.989(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5126(6)
_cell_length_b                   9.8661(14)
_cell_length_c                   14.6056(12)
_cell_measurement_reflns_used    7473
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.19
_cell_volume                     1328.9(2)
_computing_cell_refinement       RIGAKU-TEXSAN
_computing_data_collection       RIGAKU-TEXSAN
_computing_data_reduction        RIGAKU-TEXSAN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'RIGAKU RAXIS-RAPID'
_diffrn_measurement_method       omega-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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.084
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.4116
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   RIGAKU-TEXSAN
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+1.0878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                4971
_reflns_number_total             5961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060862qsi20060410_104601.cif
_cod_data_source_block           imai62_3
_cod_database_code               1506022