Molecular "backbone surgery" of electron-deficient heteroarenes based on dithienopyrrolobenzothiadiazole: conformation-dependent crystal structures and charge transport properties.
Chen, Yuzhong; Wu, Zeng; Chen, Zekun; Zhang, Shuixin; Li, Wenhao; Zhao, Yan; Wang, Yang; Liu, Yunqi; Chemical science 15 (2024) 11761–11774; doi:10.1039/d4sc02794a

data_1571937
_publ_section_title
;
 Molecular "backbone surgery" of electron-deficient heteroarenes based on
 dithienopyrrolobenzothiadiazole: conformation-dependent crystal
 structures and charge transport properties.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              11761
_journal_page_last               11774
_journal_paper_doi               10.1039/d4sc02794a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C75 H76 F4 N8 O4 S4'
_chemical_formula_weight         1357.67
_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
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.449(5)
_cell_angle_beta                 104.665(4)
_cell_angle_gamma                107.099(4)
_cell_formula_units_Z            2
_cell_length_a                   13.8827(7)
_cell_length_b                   16.3666(9)
_cell_length_c                   18.0937(11)
_cell_measurement_reflns_used    5994
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      59.0375
_cell_measurement_theta_min      2.676
_cell_volume                     3585.7(4)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 && APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33510
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        61.330
_diffrn_reflns_theta_max         61.330
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         10965
_refine_ls_number_restraints     1049
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1082
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+16.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5734
_reflns_number_total             10965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02794a2.cif
_cod_data_source_block           cu_20230404_fd_btpos_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1571936--1571938.cif.'
_cod_database_code               1571937
_shelx_shelxl_version_number     2019/2
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              13088
_shelx_fab_checksum              68334