Bithiazole Dicarboxylate Ester: An Easily Accessible Electron-Deficient Building Unit for π-Conjugated Polymers Enabling Electron Transport
Teshima, Yoshikazu; Saito, Masahiko; Mikie, Tsubasa; Komeyama, Kimihiro; Osaka, Itaru; Macromolecules  (2021) –; doi:10.1021/acs.macromol.1c00080

data_1561233
_publ_section_title
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 Bithiazole Dicarboxylate Ester: An Easily Accessible Electron-Deficient
 Building Unit for \p-Conjugated Polymers Enabling Electron Transport
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_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.1c00080
_journal_year                    2021
_chemical_formula_moiety         'C36 H48 N2 O4 S4'
_chemical_formula_sum            'C36 H48 N2 O4 S4'
_chemical_formula_weight         701.00
_chemical_name_common            BETz-2T(10)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                85.137(4)
_cell_angle_beta                 89.812(4)
_cell_angle_gamma                83.002(4)
_cell_formula_units_Z            3
_cell_length_a                   9.629(3)
_cell_length_b                   14.535(4)
_cell_length_c                   19.083(6)
_cell_measurement_reflns_used    14406
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.7679
_cell_measurement_theta_min      2.1381
_cell_volume                     2641.3(14)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_collection       'APEX2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30619
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         11990
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0433P)^2^+1.6876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                9143
_reflns_number_total             11990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma1c00080_si_002.cif
_cod_data_source_block           BETz2T_C10
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1561233
_shelx_res_checksum              36139
_shelx_hkl_checksum              17048