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_1573935
_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         'C36 H20 Au N4, C32 H12 B F24, 1.33(C2 H3 Cl3)'
_chemical_formula_sum            'C70.67 H36 Au B Cl4 F24 N4'
_chemical_formula_weight         1746.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 90.017(6)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   25.853(3)
_cell_length_b                   37.935(4)
_cell_length_c                   20.488(2)
_cell_measurement_reflns_used    286290
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      15.578
_cell_measurement_theta_min      0.555
_cell_volume                     20093(4)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.4136
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            286290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        14.369
_diffrn_reflns_theta_max         15.578
_diffrn_reflns_theta_min         0.555
_diffrn_source                   'BL02B1 beamline SPring-8'
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             10272
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.585
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1403
_refine_ls_number_reflns         22604
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+156.4179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18984
_reflns_number_total             22604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07576e2.cif
_cod_data_source_block           rn-43-1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573931--1573935.cif.
;
_cod_original_cell_volume        20094(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1573935
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              5281