"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_7131388
_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         'C40 H26 F3 N6'
_chemical_formula_sum            'C40 H26 F3 N6'
_chemical_formula_weight         647.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                101.258(5)
_cell_angle_beta                 93.429(5)
_cell_angle_gamma                112.966(7)
_cell_formula_units_Z            2
_cell_length_a                   9.2476(6)
_cell_length_b                   10.8175(8)
_cell_length_c                   18.2214(10)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    104.0(4)
_cell_measurement_theta_max      72.9110
_cell_measurement_theta_min      4.6000
_cell_volume                     1627.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32475
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.443
_diffrn_reflns_theta_min         4.571
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       plate
_exptl_crystal_F_000             670
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol and ethanol'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6446
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.1384
_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^)+(0.2305P)^2^+4.5700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3917
_refine_ls_wR_factor_ref         0.4354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3928
_reflns_number_total             6446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00832k2.cif
_cod_data_source_block           pink_radical_sq
_cod_depositor_comments
'Adding full bibliography for 7131387--7131388.cif.'
_cod_database_code               7131388
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.963
_oxdiff_exptl_absorpt_empirical_full_min 0.379
_oxdiff_exptl_absorpt_empirical_full_max 2.715
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              8516
_shelx_hkl_checksum              40665
_shelx_fab_checksum              87216