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_7128804
_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            'C92 H98 Ga K N5 O6'
_chemical_formula_weight         1478.57
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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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                 94.097(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3847(5)
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_cell_length_c                   33.7309(11)
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_cell_measurement_temperature    120(2)
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_cell_volume                     10076.5(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_av_R_equivalents  0.1125
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_diffrn_reflns_limit_l_min       -40
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_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_description       plate
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.998
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17796
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1047P)^2^+7.8683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9387
_reflns_number_total             17796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03448k2.cif
_cod_data_source_block           radical
_cod_depositor_comments
'Adding full bibliography for 7128801--7128805.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128804
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.893
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_shelx_res_checksum              86652
_shelx_hkl_checksum              26680
_shelx_fab_checksum              48873