Multifunctional Benzo[4,5]thieno[3,2-<i>b</i>]benzofuran Derivative with High Mobility and Luminescent Properties.
Wang, Jiangfeng; He, Yaowu; Guo, Shenghui; Ali, Muhammad Umair; Zhao, Changbin; Zhu, Yanan; Wang, Tao; Wang, Yunrui; Miao, Jingsheng; Wei, Guodan; Meng, Hong; ACS applied materials & interfaces 13 (2021) 12250–12258; doi:10.1021/acsami.0c21286

data_4518541
_publ_section_title
;
 Multifunctional Benzo[4,5]thieno[3,2-<i>b</i>]benzofuran Derivative with
 High Mobility and Luminescent Properties.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              12250
_journal_page_last               12258
_journal_paper_doi               10.1021/acsami.0c21286
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C26 H16 O S'
_chemical_formula_sum            'C26 H16 O S'
_chemical_formula_weight         376.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.194(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1327(17)
_cell_length_b                   7.2972(5)
_cell_length_c                   6.3730(5)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1680
_cell_measurement_theta_min      2.8260
_cell_volume                     889.57(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -75.00  16.00   1.00    1.50    --  -11.59 -57.00  60.00   91
  2  \w    -34.00  62.00   1.00    1.50    --  -11.59  57.00-150.00   96
  3  \w    -13.00  76.00   1.00    1.50    --   11.74  77.00 -30.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0324360000
_diffrn_orient_matrix_UB_12      0.0462553000
_diffrn_orient_matrix_UB_13      0.0113735000
_diffrn_orient_matrix_UB_21      0.0176381000
_diffrn_orient_matrix_UB_22      -0.0793128000
_diffrn_orient_matrix_UB_23      -0.0352848000
_diffrn_orient_matrix_UB_31      -0.0032824000
_diffrn_orient_matrix_UB_32      0.0317014000
_diffrn_orient_matrix_UB_33      -0.1051002000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6383
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.634
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.362
_diffrn_reflns_theta_min         2.129
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 767 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+3.9052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2287
_reflns_Friedel_coverage         0.414
_reflns_Friedel_fraction_full    0.521
_reflns_Friedel_fraction_max     0.372
_reflns_number_gt                2926
_reflns_number_total             3102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c21286_si_001.cif
_cod_data_source_block           20180411
_cod_depositor_comments          'Adding full bibliography for 4518541.cif.'
_cod_database_code               4518541
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.971
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C4(H4), C16(H16), C2(H2), C17(H17), C12(H12), C8(H8), C23(H23),
 C6(H6), C26(H26), C11(H11), C3(H3), C25(H25), C22(H22), C5(H5), C24(H24)
;
_shelx_res_checksum              91345
_shelx_hkl_checksum              68826
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.784
_oxdiff_exptl_absorpt_empirical_full_min 0.426