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_7243532
_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            'C21 H31 Br N3 O6.5 S'
_chemical_formula_weight         541.46
_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
_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                 110.5498(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9632(7)
_cell_length_b                   18.2169(7)
_cell_length_c                   14.9312(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4829.8(3)
_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 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.542
_diffrn_reflns_theta_min         1.601
_exptl_absorpt_coefficient_mu    1.832
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          1.791
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+8.3370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3819
_reflns_number_total             5022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra04337d2.cif
_cod_data_source_block           k70
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H31 Br N3 O6.50 S'
_cod_database_code               7243532
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.711
_shelx_res_checksum              5027