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_4106304
_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, C H2 Cl2'
_chemical_formula_sum            'C36 H31 B Cl2 N2 O4'
_chemical_formula_weight         637.34
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.813(18)
_cell_angle_beta                 77.986(17)
_cell_angle_gamma                76.877(19)
_cell_formula_units_Z            4
_cell_length_a                   13.336(7)
_cell_length_b                   14.772(9)
_cell_length_c                   16.318(8)
_cell_measurement_temperature    123(2)
_cell_volume                     3006(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_sigmaI/netI    0.2225
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25034
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.8804
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         11577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.2829
_refine_ls_R_factor_gt           0.0851
_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^)+(0.0922P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2789
_reflns_number_gt                2829
_reflns_number_total             11577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203206g_si_002_2.cif
_cod_data_source_block           00512-1
_cod_database_code               4106304