Experimental and Theoretical Studies on the Chiroptical Properties of Donor−Acceptor Binaphthyls. Effects of Dynamic Conformer Population on Circular Dichroism
Nishizaka, Masaki; Mori, Tadashi; Inoue, Yoshihisa; The Journal of Physical Chemistry Letters 1 (2010) 1809–; doi:10.1021/jz100574e

data_8000205
_publ_section_title
;
 Experimental and Theoretical Studies on the Chiroptical Properties of
 Donor&#x2212;Acceptor Binaphthyls. Effects of Dynamic Conformer
 Population on Circular Dichroism
;
_journal_issue                   12
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              1809
_journal_paper_doi               10.1021/jz100574e
_journal_volume                  1
_journal_year                    2010
_chemical_formula_sum            'C21 H18 B F4 N O'
_chemical_formula_weight         387.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.870(1)
_cell_angle_beta                 78.907(1)
_cell_angle_gamma                67.749(1)
_cell_formula_units_Z            2
_cell_length_a                   7.8888(3)
_cell_length_b                   10.6684(4)
_cell_length_c                   12.2654(5)
_cell_measurement_reflns_used    10620
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     934.87(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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 10.00
_diffrn_measured_fraction_theta_full 1.0014
_diffrn_measured_fraction_theta_max 1.0014
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15227
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.926
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2620
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.0351
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                2620
_reflns_number_total             4269
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jz100574e_si_002.cif
_cod_data_source_block           tm
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C21 H18 B F4 N O '
_cod_database_code               8000205