Ag-induced homochiral <i>versus</i> heterochiral double helicates based on cyclooctatetrathiophene-bipyridine.
Wang, Chenglong; Yang, Jie; Miao, Guanfeng; Ma, Zhiying; Wang, Guangxia; Wang, Hua; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13048–13052; doi:10.1039/d5dt01584g

data_1575481
_publ_section_title
;
 Ag-induced homochiral <i>versus</i> heterochiral double helicates based
 on cyclooctatetrathiophene-bipyridine.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13048
_journal_page_last               13052
_journal_paper_doi               10.1039/d5dt01584g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C H Cl3, C42 H36 N4 S4 Si2'
_chemical_formula_sum            'C43 H37 Cl3 N4 S4 Si2'
_chemical_formula_weight         900.53
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-06
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2025-04-08 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.871(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7656(7)
_cell_length_b                   28.280(2)
_cell_length_c                   12.1670(7)
_cell_measurement_reflns_used    3354
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.773
_cell_measurement_theta_min      2.662
_cell_volume                     4382.4(5)
_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      298.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0909
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28706
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.211
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0918 before and 0.0740 after correction. '
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0792
_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^)+(0.1032P)^2^+7.6080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4270
_reflns_number_total             8134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01584g2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1575480--1575481.cif.'
_cod_database_code               1575481
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.930
_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. Uiso/Uaniso restraints and constraints 
Si1 \\sim C27 \\sim C28 \\sim C29: within 1.9A with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Si2 \\sim C30 \\sim C31 \\sim C32: within 1.9A with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
3.a Ternary CH refined with riding coordinates: 
 C43(H43) 
3.b Aromatic/amide H refined with riding coordinates: 
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C12(H12), C16(H16), 
 C20(H20), C25(H25), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), 
  C42(H42) 
3.c Idealised Me refined as rotating group: 
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B, 
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C) 
;
_shelx_res_checksum              46000
_shelx_hkl_checksum              49959
_olex2_submission_special_instructions 'No special instructions were received'