Modulation of circularly polarized luminescence through excited-state symmetry breaking and interbranched exciton coupling in helical push-pull organic systems.
Dhbaibi, Kais; Favereau, Ludovic; Srebro-Hooper, Monika; Quinton, Cassandre; Vanthuyne, Nicolas; Arrico, Lorenzo; Roisnel, Thierry; Jamoussi, Bassem; Poriel, Cyril; Cabanetos, Clément; Autschbach, Jochen; Crassous, Jeanne; Chemical science 11 (2020) 567–576; doi:10.1039/c9sc05231c

data_1552950
_publ_section_title
;
 Modulation of circularly polarized luminescence through excited-state
 symmetry breaking and interbranched exciton coupling in helical push-pull
 organic systems.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              567
_journal_page_last               576
_journal_paper_doi               10.1039/c9sc05231c
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C66 H50 N2 O4'
_chemical_formula_sum            'C66 H50 N2 O4'
_chemical_formula_weight         935.08
_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'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-01-31 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.831(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2114(17)
_cell_length_b                   15.0318(19)
_cell_length_c                   22.042(2)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.71
_cell_measurement_wavelength     0.71073
_cell_volume                     5028.7(10)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_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  0.0622
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59114
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.004
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.732
_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    1.235
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         22426
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+10.5579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2780
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                15796
_reflns_number_total             22426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9sc05231c2.cif
_cod_data_source_block           KD190BISP
_cod_depositor_comments
;Adding full bibliography for 1552950.cif.

 Adding full bibliography for 1552950.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1552950
_shelx_res_checksum              10247
_shelx_fab_checksum              18841