Isolable cyclic radical cations of heavy main-group elements.
Cui, Haiyan; Xiao, Dengmengfei; Zhang, Li; Ruan, Huapeng; Fang, Yong; Zhao, Yue; Tan, Gengwen; Zhao, Lili; Frenking, Gernot; Driess, Matthias; Wang, Xinping; Chemical communications (Cambridge, England) 56 (2020) 2167–2170; doi:10.1039/c9cc09582a

data_7125794
_publ_section_title
;
 Isolable cyclic radical cations of heavy main-group elements.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2167
_journal_page_last               2170
_journal_paper_doi               10.1039/c9cc09582a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C76 H79 Al As2 F37 Ge2 N4 O4'
_chemical_formula_weight         2137.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-09 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7185(18)
_cell_length_b                   19.794(2)
_cell_length_c                   22.651(2)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.73
_cell_volume                     8840.9(14)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36378
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.062(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         9931
_refine_ls_number_restraints     4261
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0971P)^2^+18.6622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.885
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                8935
_reflns_number_total             9931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09582a2.cif
_cod_data_source_block           amcm_a
_cod_depositor_comments
'Adding full bibliography for 7125792--7125794.cif.'
_cod_original_cell_volume        8841.0(15)
_cod_database_code               7125794
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.746
_shelx_res_checksum              97232