Induced preference for axial chirality in a triarylmethylium o,o-dimer upon complexation with natural Y-cyclodextrin: strong ECD signaling and fixation of supramolecular chirality to molecular chirality
Takanori Suzuki; Hitomi Tamaoki; Kazuhisa Wada; Ryo Katoono; Tatsuo Nehira; Hidetoshi Kawai; Kenshu Fujiwara; Chem.Commun. 48 (2012) 2812–; doi:10.1039/c2cc17475h

data_7107447
_publ_section_title
;
 Induced preference for axial chirality in a triarylmethylium o,o-dimer
 upon complexation with natural Y-cyclodextrin: strong ECD signaling and
 fixation of supramolecular chirality to molecular chirality
;
_journal_name_full               Chem.Commun.
_journal_page_first              2812
_journal_paper_doi               10.1039/c2cc17475h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C46 H48 N4 S '
_chemical_formula_sum            'C46 H48 N4 S'
_chemical_formula_weight         688.97
_space_group_IT_number           14
_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                90.000
_cell_angle_beta                 91.898(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   18.602(6)
_cell_length_b                   8.575(3)
_cell_length_c                   23.460(8)
_cell_measurement_reflns_used    3979
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3740(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9935
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.165
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21125
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6553
_refine_ls_R_factor_gt           0.1363
_refine_ls_shift/su_max          0.0033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2658
_reflns_number_gt                2531
_reflns_number_total             6557
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2cc17475h.txt
_cod_data_source_block           101022-2r
_cod_original_cell_volume        3740.0(1)
_cod_original_formula_sum        'C46 H48 N4 S '
_cod_database_code               7107447