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_1572886
_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         'C68 H82 N2 O6 Si6'
_chemical_formula_sum            'C68 H82 N2 O6 Si6'
_chemical_formula_weight         1191.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-07-08 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.551(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.942(7)
_cell_length_b                   9.5940(16)
_cell_length_c                   19.295(2)
_cell_measurement_reflns_used    9383
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.0040
_cell_measurement_theta_min      2.3898
_cell_measurement_wavelength     0.710730
_cell_volume                     7036.5(19)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2022)'
_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 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0210991
_diffrn_orient_matrix_UB_12      -0.0579850
_diffrn_orient_matrix_UB_13      -0.0205248
_diffrn_orient_matrix_UB_21      -0.0157082
_diffrn_orient_matrix_UB_22      0.0768354
_diffrn_orient_matrix_UB_23      0.0095057
_diffrn_orient_matrix_UB_31      -0.0004124
_diffrn_orient_matrix_UB_32      0.0399787
_diffrn_orient_matrix_UB_33      -0.0480382
_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  0.0515
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36759
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.143
_diffrn_source_current           1.00
_diffrn_source_power             1500.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.892
_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    1.125
_exptl_crystal_description       stick
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+3.9828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                5564
_reflns_number_total             7171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nr03389b2.cif
_cod_data_source_block           rac-Hel-Si3
_cod_depositor_comments
'Adding full bibliography for 1572885--1572886.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572886
_shelx_res_checksum              3745