"Super stable" Blatter radicals through ArLi addition: surprising chemistry of 7-(trifluoromethyl)benzo[<i>e</i>][1,2,4]triazine.
Obijalska, Emilia; Pietrzak, Anna; Constantinides, Christos P.; Sommer, Roger D.; Kaszyński, Piotr; Chemical communications (Cambridge, England) 59 (2023) 4008–4011; doi:10.1039/d3cc00832k

data_7131387
_publ_section_title
;
 "Super stable" Blatter radicals through ArLi addition: surprising
 chemistry of 7-(trifluoromethyl)benzo[<i>e</i>][1,2,4]triazine.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4008
_journal_page_last               4011
_journal_paper_doi               10.1039/d3cc00832k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C60.50 H40 Cl F6 N9'
_chemical_formula_sum            'C60.5 H40 Cl F6 N9'
_chemical_formula_weight         1042.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.453(2)
_cell_angle_gamma                90
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_cell_length_a                   14.4385(6)
_cell_length_b                   28.0905(10)
_cell_length_c                   28.3020(11)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.0140
_cell_measurement_theta_min      2.4440
_cell_volume                     11115.6(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            123103
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        23.532
_diffrn_reflns_theta_max         23.532
_diffrn_reflns_theta_min         1.450
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark blue-green'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.176
_refine_diff_density_max         0.390
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         8259
_refine_ls_number_restraints     867
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0887
_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^)+(0.0937P)^2^+65.8076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6860
_reflns_number_total             8259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00832k2.cif
_cod_data_source_block           rds470
_cod_depositor_comments
'Adding full bibliography for 7131387--7131388.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C60.50 H40 Cl F6 N9'
_cod_database_code               7131387
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              74368
_shelx_hkl_checksum              82643
_shelx_fab_checksum              79743