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_7250371
_publ_section_title
;
 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 S4'
_chemical_formula_sum            'C22 H18 S4'
_chemical_formula_weight         410.60
_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                 101.118(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8882(5)
_cell_length_b                   9.5312(5)
_cell_length_c                   10.5265(5)
_cell_measurement_reflns_used    9438
_cell_measurement_temperature    655(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      4.28
_cell_volume                     973.47(8)
_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 0.989
_diffrn_measured_fraction_theta_max 0.988
_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  0.0402
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11234
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.261
_diffrn_reflns_theta_min         6.510
_exptl_absorpt_coefficient_mu    4.493
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.6942.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+1.4948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1757
_reflns_number_total             1768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02189h2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7250371
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.467
_shelx_estimated_absorpt_t_min   0.438
_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
 C10, C11
 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:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C4(H4), C11(H11)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              72909
_shelx_hkl_checksum              77014
_olex2_submission_special_instructions 'No special instructions were received'