Selenium-Substituted β-Methylthiobenzo[1,2-b:4,5-b′]dithiophenes: Synthesis, Packing Structure, and Transport Properties
Takenaka, Hiroyuki; Ogaki, Takuya; Wang, Chengyuan; Kawabata, Kohsuke; Takimiya, Kazuo; Chemistry of Materials 31 (2019) 6696–; doi:10.1021/acs.chemmater.9b01187

data_4002971
_publ_section_title
;
 Selenium-Substituted \b-Methylthiobenzo[1,2-b:4,5-b&#x2032;]dithiophenes:
 Synthesis, Packing Structure, and Transport Properties
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6696
_journal_paper_doi               10.1021/acs.chemmater.9b01187
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'C12 H10 Se4'
_chemical_formula_sum            'C12 H10 Se4'
_chemical_formula_weight         470.05
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.7583(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.4327(2)
_cell_length_b                   13.6718(3)
_cell_length_c                   5.46391(14)
_cell_measurement_reflns_used    2222
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.02
_cell_measurement_theta_min      3.23
_cell_volume                     620.82(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10448
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.152
_diffrn_reflns_theta_min         5.323
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.865
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436.00
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.24
_refine_ls_extinction_coef       0.0097(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+2.1484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1088
_reflns_number_total             1139
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm9b01187_si_005.cif
_cod_data_source_block           BDS-SeMe_block
_cod_database_code               4002971
_shelx_res_checksum              44220
_shelx_hkl_checksum              44549