Halogen-containing heteroaromatic carbenes of the 1,2,4-triazole series and their transformations
Glinyanaya, Nataliya V.; Rayenko, Gennady F.; Korotkikh, Nikolai I.; Rusanov, Eduard B.; Ryabitsky, Alexey B.; Shvaika, Oles P.; RSC Advances 11 (2021) 30841–30848; doi:10.1039/D1RA04337D

data_7243528
_publ_section_title
;
 Halogen-containing heteroaromatic carbenes of the 1,2,4-triazole series
 and their transformations
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              30841
_journal_page_last               30848
_journal_paper_doi               10.1039/D1RA04337D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C18 H18 Cl F2 N3 O4'
_chemical_formula_weight         413.80
_chemical_melting_point          388
_chemical_name_systematic
'1-Tert-Butyl-3-phenyl-4-(2,4-difluorophenyl)-1,2,4-triazolium perchlorate'
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.102(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.248(2)
_cell_length_b                   9.092(2)
_cell_length_c                   20.307(6)
_cell_measurement_temperature    173(2)
_cell_volume                     1890.8(8)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18531
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.488
_diffrn_reflns_theta_min         2.007
_exptl_absorpt_coefficient_mu    0.251
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             856
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+2.9087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2549
_reflns_number_total             3899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra04337d2.cif
_cod_data_source_block           ng134
_cod_original_cell_volume        1891.0(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243528
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              83707