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_7250370
_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         'C18 H10 S4'
_chemical_formula_sum            'C18 H10 S4'
_chemical_formula_weight         354.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2957(2)
_cell_length_b                   10.6694(2)
_cell_length_c                   15.5017(3)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    655.0
_cell_measurement_theta_max      68.2805
_cell_measurement_theta_min      4.1465
_cell_volume                     1537.45(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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      655.0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0437
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19022
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.302
_diffrn_reflns_theta_min         6.933
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.595
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.4994.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1387
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.6276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1365
_reflns_number_total             1387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02189h2.cif
_cod_data_source_block           1
_cod_database_code               7250370
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.432
_shelx_estimated_absorpt_t_min   0.401
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 S1-C4 \\sim S1A-C4A
 with sigma of 0.02
 S1-C1 \\sim S1A-C1A
 with sigma of 0.02
 C5-C4 \\sim C5-C4A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C3-S1 \\sim C3A-S1A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5
 with sigma of 0.04
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 S1-C5 \\sim S1A-C5
 with sigma of 0.04
 S1-C2 \\sim S1A-C2A
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C4-C1 \\sim C4A-C1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C3A)=Sof(H3A)=Sof(S1A)=Sof(C4A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1A)=1-
 FVAR(1)
 Sof(C3)=Sof(H3)=Sof(S1)=Sof(C4)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C2(H2), C1(H1), C3A(H3A), C2A(H2A), C1A(H1A)
;
_shelx_res_checksum              27923
_shelx_hkl_checksum              65052
_olex2_submission_special_instructions 'No special instructions were received'