Supramolecular Design of Donor-Acceptor Complexes via Heteroatom Replacement toward Structure and Electrical Transporting Property Tailoring.
Jin, Jianqun; Long, Guankui; Gao, Yongqian; Zhang, Jing; Ou, Changjin; Zhu, Caixia; Xu, Haixiao; Zhao, Jianfeng; Zhang, Mingtao; Huang, Wei; ACS applied materials & interfaces 11 (2019) 1109–1116; doi:10.1021/acsami.8b16561

data_4515436
_publ_section_title
;
 Supramolecular Design of Donor-Acceptor Complexes via Heteroatom
 Replacement toward Structure and Electrical Transporting Property
 Tailoring.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              1109
_journal_page_last               1116
_journal_paper_doi               10.1021/acsami.8b16561
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C30 H20 N2, 2(C12 H4 N4)'
_chemical_formula_sum            'C54 H28 N10'
_chemical_formula_weight         816.86
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                74.003(4)
_cell_angle_beta                 85.192(4)
_cell_angle_gamma                78.542(4)
_cell_formula_units_Z            1
_cell_length_a                   6.6666(6)
_cell_length_b                   10.8671(9)
_cell_length_c                   16.3934(14)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      79.35
_cell_measurement_theta_min      4.31
_cell_volume                     1118.37(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4357
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.365
_diffrn_reflns_theta_min         4.473
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4357
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+1.0629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3342
_reflns_number_total             4357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b16561_si_002.cif
_cod_data_source_block           170106_TCNA_14_0m_5
_cod_database_code               4515436
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              52571
_shelx_hkl_checksum              61232
_shelx_fab_checksum              5453