Construction of Thiophene-Based Double Helices with Throughspace Conjugation for Luminescene Enhancement
Peng, Longyu; Xu, Wan; Xu, Yimin; Ma, Zhiying; Xu, Li; Wang, Hua; Chemical Communications  (2026) –; doi:10.1039/D6CC00889E

data_7135679
_publ_section_title
;
 Construction of thiophene-based double helices with through-space
 conjugation for luminescence enhancement.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8207
_journal_page_last               8211
_journal_paper_doi               10.1039/d6cc00889e
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C40 H46 S4 Si4'
_chemical_formula_sum            'C40 H46 S4 Si4'
_chemical_formula_weight         767.37
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-22
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2025-12-23 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   48.046(2)
_cell_length_b                   48.046(2)
_cell_length_c                   9.8834(9)
_cell_measurement_reflns_used    7311
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.057
_cell_measurement_theta_min      2.243
_cell_volume                     19758(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            73823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.118
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.0479
_exptl_absorpt_correction_T_min  0.0246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0897 before and 0.0751 after correction.  '
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             7308
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         10870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+18.3306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6346
_reflns_number_total             10870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00889e2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7135679.cif.'
_cod_original_cell_volume        19758(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7135679
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C16(H16), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), 
 C28(H28), C32(H32), C33(H33) 
2.b Idealised Me refined as rotating group: 
 C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B, 
 H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A, 
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), 
 C40(H40A,H40B,H40C) 
;
_olex2_submission_special_instructions 'No special instructions were received'