Mechano-responsive circularly polarized luminescence of organic solid-state chiral emitters
Louis, Marine; Sethy, Ramarani; Kumar, Jatish; Katao, Shouhei; Guillot, Régis; Nakashima, Takuya; Allain, Clémence; Kawai, Tsuyoshi; Métivier, Rémi; Chemical Science  (2019) –; doi:10.1039/C8SC04026E

data_1550210
_publ_section_title
;
 Mechano-responsive circularly polarized luminescence of organic
 solid-state chiral emitters
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04026E
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H22 B F2 N O4'
_chemical_formula_sum            'C25 H22 B F2 N O4'
_chemical_formula_weight         449.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-11 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.531(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3887(3)
_cell_length_b                   13.7558(8)
_cell_length_c                   14.4712(8)
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      58.87
_cell_measurement_theta_min      3.05
_cell_volume                     1072.31(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4884
_diffrn_reflns_theta_full        58.863
_diffrn_reflns_theta_max         58.863
_diffrn_reflns_theta_min         3.055
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.8012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 951 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_full    0.701
_reflns_Friedel_fraction_max     0.701
_reflns_number_gt                2467
_reflns_number_total             2560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04026e2.cif
_cod_data_source_block           cu_v400
_cod_database_code               1550210
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              51449