A stable tetrazagallole and its radical anion dimer.
Yu, Qian; Zhang, Li; He, Yuhao; Pan, Jinjing; Li, Hao; Bian, Guo-Qing; Chen, Xiaodan; Tan, Gengwen; Chemical communications (Cambridge, England) 57 (2021) 9268–9271; doi:10.1039/d1cc03448k

data_7128801
_publ_section_title
;
 A stable tetrazagallole and its radical anion dimer.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9268
_journal_page_last               9271
_journal_paper_doi               10.1039/d1cc03448k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C61 H51 Cl2 N'
_chemical_formula_weight         868.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.515(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1578(9)
_cell_length_b                   21.5786(17)
_cell_length_c                   13.1159(12)
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.42
_cell_volume                     2591.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.747
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(12)
_refine_ls_extinction_coef       0.0085(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9042
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.2394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6236
_reflns_number_total             9042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03448k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7128801--7128805.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7128801
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              28064
_shelx_hkl_checksum              56928
_shelx_fab_checksum              57783