Direct C-metallation of N-substituted triazoles promoted by mercury acetate. An alternative route to N-heterocyclic carbene complexes
Lin, Nai-Chieh; Syu, Herbert J. H.; Naziruddin, Abbas Raja; Liu, Fu-Chen; Lin, Ivan J. B.; RSC Adv. 7 (2017) 11652–; doi:10.1039/C7RA00163K

data_7227702
_publ_section_title
;
 Direct C-metallation of N-substituted triazoles promoted by mercury
 acetate. An alternative route to N-heterocyclic carbene complexes
;
_journal_issue                   19
_journal_name_full               'RSC Adv.'
_journal_page_first              11652
_journal_paper_doi               10.1039/C7RA00163K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C14 H10 Cl2 Hg2 N8'
_chemical_formula_weight         762.38
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-03 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.807(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1710(18)
_cell_length_b                   4.5399(5)
_cell_length_c                   14.990(2)
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.25
_cell_volume                     894.3(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5762
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.100
_exptl_absorpt_coefficient_mu    17.461
_exptl_absorpt_correction_T_max  0.5574
_exptl_absorpt_correction_T_min  0.2265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.831
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.752
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.369
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0571
_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^)+76.8448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1391
_reflns_number_total             1571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra00163k2.cif
_cod_data_source_block           ch16769
_cod_database_code               7227702
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.025
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              44927