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_7125792
_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            'C54 H74 As2 Ge2 N4'
_chemical_formula_weight         1074.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-09 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3357(6)
_cell_length_b                   15.3136(4)
_cell_length_c                   16.1347(5)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      53.99
_cell_measurement_theta_min      4.40
_cell_volume                     5260.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.499
_diffrn_reflns_theta_max         53.499
_diffrn_reflns_theta_min         1.805
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.759
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0772P)^2^+1.5706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8058
_reflns_number_total             9471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09582a2.cif
_cod_data_source_block           11_a
_cod_depositor_comments
'Adding full bibliography for 7125792--7125794.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125792
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              57815