Crystal structure of dithieno[2,3-d:2′,3′-d′]benzo[1,2-b:4,5-b′]dithiophene-5,10-dione, C14H4O2S4
Jia, Yan; Yu, Pengling; Li, Shihui; Zhao, Yumei; Zheng, Xiaoxin; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 751–752; doi:10.1515/ncrs-2023-0187

data_8107551
_publ_section_title
;
 Crystal structure of
 dithieno[2,3-d:2&#x2032;,3&#x2032;-d&#x2032;]benzo[1,2-b:4,5-b&#x2032;]dithiophene-5,10-dione,
 C14H4O2S4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              751
_journal_page_last               752
_journal_paper_doi               10.1515/ncrs-2023-0187
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C14 H4 O2 S4'
_chemical_formula_sum            'C14 H4 O2 S4'
_chemical_formula_weight         332.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.5540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.85180(10)
_cell_length_b                   8.9728(2)
_cell_length_c                   18.0073(4)
_cell_measurement_reflns_used    5949
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      4.92
_cell_volume                     621.16(3)
_computing_cell_refinement       'Bruker SAINT [1]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'Bruker SHELXTL [3]'
_computing_publication_material  'Bruker SHELXTL [3]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7812
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.171
_diffrn_reflns_theta_min         4.921
_exptl_absorpt_coefficient_mu    7.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       Plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5335
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0389P)^2^+1.3893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                989
_reflns_number_total             1113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0187_suppl_001.cif
_cod_data_source_block           cu_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107551
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.817
_shelx_res_checksum              854
_shelx_hkl_checksum              90487