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_1573932
_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, C10 N5'
_chemical_formula_sum            'C46 H20 Au N9'
_chemical_formula_weight         895.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2275(2)
_cell_length_b                   29.8407(8)
_cell_length_c                   30.6964(9)
_cell_measurement_reflns_used    65434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.284
_cell_measurement_theta_min      1.734
_cell_volume                     6620.4(3)
_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      100(2)
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless \w scans'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.8120
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            65434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        29.157
_diffrn_reflns_theta_max         29.284
_diffrn_reflns_theta_min         1.734
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    6.261
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.849
_refine_diff_density_min         -2.633
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0495
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5092
_reflns_number_total             6063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07576e2.cif
_cod_data_source_block           rn-29-1
_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_database_code               1573932
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              24011