Nucleation Control-Triggering Cocrystal Polymorphism of Charge-Transfer Complexes Differing in Physical and Electronic Properties.
Jin, Jianqun; Wu, Shanyu; Ma, Yudong; Dong, Caiqiao; Wang, Wei; Liu, Xitong; Xu, Haixiao; Long, Guankui; Zhang, Mingtao; Zhang, Jing; Huang, Wei; ACS applied materials & interfaces 12 (2020) 19718–19726; doi:10.1021/acsami.9b23590

data_4517569
_publ_section_title
;
 Nucleation Control-Triggering Cocrystal Polymorphism of Charge-Transfer
 Complexes Differing in Physical and Electronic Properties.
;
_journal_issue                   17
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              19718
_journal_page_last               19726
_journal_paper_doi               10.1021/acsami.9b23590
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C36 H16 N4 S2'
_chemical_formula_sum            'C36 H16 N4 S2'
_chemical_formula_weight         568.65
_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                72.698(4)
_cell_angle_beta                 87.979(5)
_cell_angle_gamma                70.408(5)
_cell_formula_units_Z            1
_cell_length_a                   7.3777(16)
_cell_length_b                   9.654(2)
_cell_length_c                   10.051(2)
_cell_measurement_reflns_used    4419
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      36.26
_cell_measurement_theta_min      2.35
_cell_volume                     642.3(2)
_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    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0185
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4072
_diffrn_reflns_point_group_measured_fraction_full 0.977
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_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2211
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0704
_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^)+(0.1479P)^2^+1.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2034
_reflns_number_total             2211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b23590_si_002.cif
_cod_data_source_block           P-1
_cod_depositor_comments
'Adding full bibliography for 4517569--4517570.cif.'
_cod_database_code               4517569
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.953
_shelx_res_checksum              69597
_shelx_hkl_checksum              27081