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_1550211
_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 rm
_chemical_formula_moiety         'C23 H26 B F2 N O4'
_chemical_formula_sum            'C23 H26 B F2 N O4'
_chemical_formula_weight         429.27
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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_update_record
;
2018-06-21 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                92.916(7)
_cell_angle_beta                 103.825(7)
_cell_angle_gamma                90.900(6)
_cell_formula_units_Z            4
_cell_length_a                   10.235(2)
_cell_length_b                   10.796(2)
_cell_length_c                   20.224(5)
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.08
_cell_volume                     2166.2(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2029
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29063
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.890
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details
;
 Flack x determined using 1076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         14731
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.2796
_refine_ls_R_factor_gt           0.1338
_refine_ls_shift/su_max          0.613
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1654P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3003
_refine_ls_wR_factor_ref         0.3931
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.866
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                4963
_reflns_number_total             14731
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8sc04026e2.cif
_cod_data_source_block           DFB_Hexylamine(blue)_4
_cod_original_cell_volume        2166.0(8)
_cod_database_code               1550211
_shelx_res_checksum              71337