Achieving high circularly polarized luminescence with push–pull helicenic systems: from rationalized design to top-emission CP-OLED applications
Dhbaibi, Kais; Abella, Laura; Meunier-Della-Gatta, Sylvia; Roisnel, Thierry; Vanthuyne, Nicolas; Jamoussi, Bassem; Pieters, Grégory; Racine, Benoît; Quesnel, Etienne; Autschbach, Jochen; Crassous, Jeanne; Favereau, Ludovic; Chemical Science 12 (2021) 5522–5533; doi:10.1039/D0SC06895K

data_1560765
_publ_section_title
;
 Achieving high circularly polarized luminescence with push--pull
 helicenic systems: from rationalized design to top-emission CP-OLED
 applications
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5522
_journal_page_last               5533
_journal_paper_doi               10.1039/D0SC06895K
_journal_volume                  12
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H26 N2'
_chemical_formula_sum            'C42 H26 N2'
_chemical_formula_weight         558.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-09-10 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.979(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9636(12)
_cell_length_b                   12.6503(11)
_cell_length_c                   17.3356(13)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.4877
_cell_measurement_theta_min      2.2025
_cell_measurement_wavelength     0.71073
_cell_volume                     2971.5(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0678659
_diffrn_orient_matrix_UB_12      -0.0213375
_diffrn_orient_matrix_UB_13      -0.0032634
_diffrn_orient_matrix_UB_21      0.0191609
_diffrn_orient_matrix_UB_22      0.0761137
_diffrn_orient_matrix_UB_23      -0.0005451
_diffrn_orient_matrix_UB_31      0.0217632
_diffrn_orient_matrix_UB_32      -0.0004741
_diffrn_orient_matrix_UB_33      0.0593531
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.202
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0062(9)
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+2.0122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5257
_reflns_number_total             6792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sc06895k2.cif
_cod_data_source_block           KD25015
_cod_depositor_comments
'Adding full bibliography for 1560765--1560767.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560765
_shelx_res_checksum              92283
_shelx_hkl_checksum              36368