Optical gap in herringbone and π-stacked crystals of [1]benzothieno[3,2-b]benzothiophene and its brominated derivative
Vyas, Vijay S.; Gutzler, Rico; Nuss, Jürgen; Kern, Klaus; Lotsch, Bettina V.; CrystEngComm 16 (2014) 7389–; doi:10.1039/C4CE00752B

data_7217560
_publ_section_title
;
 Optical gap in herringbone and \p-stacked crystals of
 [1]benzothieno[3,2-b]benzothiophene and its brominated derivative
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              7389
_journal_paper_doi               10.1039/C4CE00752B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C14 H6 Br2 S2'
_chemical_formula_sum            'C14 H6 Br2 S2'
_chemical_formula_weight         398.13
_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'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.080(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.339(5)
_cell_length_b                   3.915(3)
_cell_length_c                   22.078(14)
_cell_measurement_reflns_used    2062
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.82
_cell_volume                     626.4(8)
_computing_cell_refinement       'Bruker Suite (Bruker AXS)'
_computing_data_collection       'Bruker Suite (Bruker AXS)'
_computing_data_reduction        'Bruker Suite (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'SMART APEX I, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2888
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.778
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2007/4, University of G\"ottingen. Germany. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.730
_refine_diff_density_min         -2.538
_refine_diff_density_rms         0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0920
_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^)+(0.0971P)^2^+21.3774P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1100
_reflns_number_total             1226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7215891
_cod_data_source_file            c4ce00752b2.cif
_cod_data_source_block           lot5_0m
_cod_original_cell_volume        626.4(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7217560
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.876
_shelxl_version_number           2013-2
_shelx_res_checksum              15918