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_1552427
_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         'C58 H54 N4 S2 Si2'
_chemical_formula_sum            'C58 H54 N4 S2 Si2'
_chemical_formula_weight         927.35
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc22dr19
_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                90
_cell_angle_beta                 104.049(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.420(2)
_cell_length_b                   7.7100(11)
_cell_length_c                   21.640(3)
_cell_measurement_reflns_used    6250
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.63
_cell_volume                     2495.8(6)
_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      300(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13336
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.940
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4216
_refine_ls_number_restraints     362
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.1044
_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^)+(0.0842P)^2^+7.1292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2852
_reflns_number_total             4216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04807c2.cif
_cod_data_source_block           zjjjq20180106_0m_a
_cod_database_code               1552427
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              56095