Chemical-Stimuli-Controllable Circularly Polarized Luminescence from Anion-Responsive π-Conjugated Molecules
Hiromitsu Maeda; Yuya Bando; Konomi Shimomura; Ippei Yamada; Masanobu Naito; Kazuyuki Nobusawa; Hiroyuki Tsumatori; Tsuyoshi Kawai; Journal of the American Chemical Society 133 (2011) 9266–9269; doi:10.1021/ja203206g

data_4106305
_publ_section_title
;
 Chemical-Stimuli-Controllable Circularly Polarized Luminescence from
 Anion-Responsive \p-Conjugated Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9266
_journal_page_last               9269
_journal_paper_doi               10.1021/ja203206g
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C35 H29 B N2 O4, C16 H36 N, Cl'
_chemical_formula_sum            'C51 H65 B Cl N3 O4'
_chemical_formula_weight         830.32
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.18
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.121
_cell_length_b                   9.324
_cell_length_c                   18.497
_cell_measurement_temperature    93(2)
_cell_volume                     2404.200
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24677
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2655
_reflns_number_gt                3665
_reflns_number_total             4685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203206g_si_002_3.cif
_cod_data_source_block           0323ma
_cod_original_cell_volume        2404.1
_cod_database_code               4106305