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_7128805
_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            'C80 H74 Ga N5'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-11 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.572(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7438(9)
_cell_length_b                   46.807(3)
_cell_length_c                   22.5165(13)
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_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      53.38
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_min       -52
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
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_diffrn_reflns_theta_min         2.981
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.00051(3)
_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   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1587
_refine_ls_number_reflns         25914
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      103.270
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+5.9670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18699
_reflns_number_total             25914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03448k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7128801--7128805.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128805
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              10037
_shelx_hkl_checksum              24292
_shelx_fab_checksum              84626