Engineering circularly polarized light emission in nanostructured oligodimethylsiloxane-helicene chiral materials.
Cadeddu, Stefano; van den Bersselaar, Bart W. L.; de Waal, Bas; Cordier, Marie; Vanthuyne, Nicolas; Meskers, Stefan C. J.; Vantomme, Ghislaine; Crassous, Jeanne; Nanoscale 16 (2024) 21351–21359; doi:10.1039/d4nr03389b

data_1572885
_publ_section_title
;
 Engineering circularly polarized light emission in nanostructured
 oligodimethylsiloxane-helicene chiral materials.
;
_journal_issue                   46
_journal_name_full               Nanoscale
_journal_page_first              21351
_journal_page_last               21359
_journal_paper_doi               10.1039/d4nr03389b
_journal_volume                  16
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H18 Br2 O2'
_chemical_formula_sum            'C28 H18 Br2 O2'
_chemical_formula_weight         546.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-07-08 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9838(13)
_cell_length_b                   9.3761(9)
_cell_length_c                   15.4285(15)
_cell_measurement_reflns_used    8260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4965
_cell_measurement_theta_min      2.5626
_cell_measurement_wavelength     0.710730
_cell_volume                     2167.5(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2023)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0272333
_diffrn_orient_matrix_UB_12      0.0253210
_diffrn_orient_matrix_UB_13      0.0576400
_diffrn_orient_matrix_UB_21      -0.0973498
_diffrn_orient_matrix_UB_22      -0.0139317
_diffrn_orient_matrix_UB_23      0.0227589
_diffrn_orient_matrix_UB_31      0.0340082
_diffrn_orient_matrix_UB_32      -0.0601568
_diffrn_orient_matrix_UB_33      0.0189909
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15024
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.563
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    3.764
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.493
_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    1.674
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0116P)^2^+3.5438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2157
_reflns_number_total             2487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nr03389b2.cif
_cod_data_source_block           rac-4
_cod_depositor_comments
'Adding full bibliography for 1572885--1572886.cif.'
_cod_database_code               1572885
_shelx_res_checksum              71711