Optical and crystalline properties of benzo[1,2-b:4,5-b′]dithiophene derivatives
Guo, Caiyun; Wang, Yibin; Zhang, Chenghao; Liu, Hui; Han, Liangliang; RSC Advances 15 (2025) 15604–15608; doi:10.1039/D5RA02189H

data_7250372
_publ_section_title
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 Optical and crystalline properties of
 benzo[1,2-b:4,5-b&#x2032;]dithiophene derivatives
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              15604
_journal_page_last               15608
_journal_paper_doi               10.1039/D5RA02189H
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C22 H18 O2 S4'
_chemical_formula_sum            'C22 H18 O2 S4'
_chemical_formula_weight         442.60
_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             2024-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-18 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.1650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3935(3)
_cell_length_b                   9.6110(3)
_cell_length_c                   10.5517(3)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    655(2)
_cell_measurement_theta_max      68.365
_cell_measurement_theta_min      4.322
_cell_volume                     1021.98(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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      655.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8650
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.359
_diffrn_reflns_theta_min         4.387
_exptl_absorpt_coefficient_mu    4.399
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3478
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.4618.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+1.2533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1787
_reflns_number_total             1846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02189h2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7250372
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.473
_shelx_estimated_absorpt_t_min   0.444
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C1(H1)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_shelx_res_checksum              22624
_shelx_hkl_checksum              83746
_olex2_submission_special_instructions 'No special instructions were received'