Tropo(thio)ne-embedded homoHPHACs: does the tropylium cation induce global antiaromaticity in expanded hexapyrrolohexaazacoronene?
Takase, Masayoshi; Ueno, Atsushi; Oki, Kosuke; Matsumoto, Hiroki; Mori, Shigeki; Okujima, Tetsuo; Uno, Hidemitsu; Chemical Communications  (2022) –; doi:10.1039/D1CC07152A

data_7129738
_publ_section_title
;
 Tropo(thio)ne-embedded homoHPHACs: does the tropylium cation induce
 global antiaromaticity in expanded hexapyrrolohexaazacoronene?
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07152A
_journal_year                    2022
_chemical_formula_moiety         'C55 H60 I8 N6 O'
_chemical_formula_sum            'C55 H60 I8 N6 O'
_chemical_formula_weight         1836.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.1939(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.05536(18)
_cell_length_b                   26.9319(6)
_cell_length_c                   24.0347(5)
_cell_measurement_reflns_used    39426
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.24
_cell_measurement_theta_min      1.73
_cell_volume                     5861.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            96557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.512
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.278
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3456.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13462
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0325P)^2^+23.7057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10540
_reflns_number_total             13462
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1cc07152a2.cif
_cod_data_source_block           xcalibur_CCDC1
_cod_database_code               7129738
_shelx_res_checksum              93321