Electrically conductive charge-segregated pseudo-polymorphs comprising highly planar expanded π-electronic cations.
Haketa, Yohei; Nakajima, Ryoya; Maruyama, Yuto; Tanaka, Hiroki; Choi, Wookjin; Seki, Shu; Sato, Shunsuke; Baba, Hitomi; Ishii, Yoshiki; Watanabe, Go; Bulgarevich, Kirill; Takimiya, Kazuo; Deguchi, Kenzo; Ohki, Shinobu; Hashi, Kenjiro; Nakanishi, Takashi; Ishibashi, Yukihide; Asahi, Tsuyoshi; Ohta, Kazuchika; Maeda, Hiromitsu; Chemical science 16 (2025) 4998–5006; doi:10.1039/d4sc07576e

data_1573931
_publ_section_title
;
 Electrically conductive charge-segregated pseudo-polymorphs comprising
 highly planar expanded &#x3c0;-electronic cations.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4998
_journal_page_last               5006
_journal_paper_doi               10.1039/d4sc07576e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C44 H36 Au N4, C24 B F20, 0.5(C2 H3 N)'
_chemical_formula_sum            'C69 H37.5 Au B F20 N4.5'
_chemical_formula_weight         1517.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-09-26 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.901(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.740(4)
_cell_length_b                   16.255(2)
_cell_length_c                   24.079(4)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      34.42
_cell_measurement_theta_min      2.31
_cell_volume                     11500(3)
_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            115352
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.674
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       prism
_exptl_crystal_F_000             5976
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.701
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1721
_refine_ls_number_reflns         20262
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+39.0342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14702
_reflns_number_total             20262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07576e2.cif
_cod_data_source_block           mo_210731_rn_10_4_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1573931--1573935.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C69 H37.50 Au B F20 N4.50'
_cod_database_code               1573931
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.348
_shelx_estimated_absorpt_t_max   0.617
_shelx_res_checksum              8909