Pentacene derivative/DTTCNQ cocrystals: Alkyl-confined mixed heterojunctions with molecular alignment and transport property tuning
Ma , Yudong; Zhou, Yecheng; Jin, Jianqun; Wang , Wei; Liu, Xitong; Xu, Haixiao; Zhang, Jing; Huang, Wei; Chemical Science  (2019) –; doi:10.1039/C9SC04807C

data_1552426
_publ_section_title
;
 Pentacene derivative/DTTCNQ cocrystals: Alkyl-confined mixed
 heterojunctions with molecular alignment and transport property tuning
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04807C
_journal_year                    2019
_chemical_formula_moiety         'C42 H50 Si2, C16 H4 N4 S2, C8 H10'
_chemical_formula_sum            'C66 H64 N4 S2 Si2'
_chemical_formula_weight         1033.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc22dr08
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-27 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                109.638(12)
_cell_angle_beta                 102.453(14)
_cell_angle_gamma                103.402(13)
_cell_formula_units_Z            1
_cell_length_a                   7.727(4)
_cell_length_b                   14.153(7)
_cell_length_c                   15.295(7)
_cell_measurement_reflns_used    5677
_cell_measurement_temperature    277(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.61
_cell_volume                     1451.7(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      277(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9307
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.610
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0990
_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^)+(0.1879P)^2^+0.8656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2870
_refine_ls_wR_factor_ref         0.3132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3521
_reflns_number_total             4999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04807c2.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        1451.7(12)
_cod_database_code               1552426
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              24176