A cationic benzocorrole Cu(II) complex as a highly stable antiaromatic system.
Wu, Fan; Xu, Jialiang; Gao, Hu; Li, Chenhong; Xu, Shuai; Uno, Hidemitsu; Xu, Yan; Zhao, Yue; Shen, Zhen; Chemical communications (Cambridge, England) 57 (2021) 383–386; doi:10.1039/d0cc06703b

data_7127553
_publ_section_title
;
 A cationic benzocorrole Cu(II) complex as a highly stable antiaromatic
 system.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              383
_journal_page_last               386
_journal_paper_doi               10.1039/d0cc06703b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C53 H31 Cu N4+, Sb Cl6-'
_chemical_formula_sum            'C53 H31 Cl6 Cu N4 Sb'
_chemical_formula_weight         1121.81
_chemical_name_systematic
'(5,10,15-Triphenyl-tetrabenzocorrolato)Cu hexachloroantimonate'
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-02 deposited with the CCDC.	2020-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.381(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.994(14)
_cell_length_b                   32.99(3)
_cell_length_c                   13.281(14)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.794
_cell_measurement_theta_min      2.426
_cell_volume                     5561(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26770
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.235
_exptl_absorpt_coefficient_mu    1.192
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9615
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1040P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5454
_reflns_number_total             9615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06703b2.cif
_cod_data_source_block           a01_sq
_cod_depositor_comments          'Adding full bibliography for 7127553.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127553
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              75773
_shelx_hkl_checksum              11856
_shelx_fab_checksum              39067