Mercury(II)- and silver(I)-N-heterocyclic carbene complexes of CNC pincer-type ligands: Synthesis, crystal structures and Hofmann-type elimination studies
Srinivasa Budagumpi; Rosenani A. Haque; Abbas Washeel Salman; Mohammed Z. Ghdhayeb; Inorganica Chimica Acta 392 (2012) 61–72; doi:10.1016/j.ica.2012.06.044

data_1512449
_publ_section_title
;
 Mercury(II)- and silver(I)-N-heterocyclic carbene complexes of CNC
 pincer-type ligands: Synthesis, crystal structures and Hofmann-type
 elimination studies
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              61
_journal_page_last               72
_journal_paper_doi               10.1016/j.ica.2012.06.044
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C35 H31 F12 N5 P2'
_chemical_formula_weight         811.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.5290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2329(2)
_cell_length_b                   40.1567(7)
_cell_length_c                   10.8913(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3478.30(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29592
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+10.0351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                4547
_reflns_number_total             6094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-61-72-2.cif
_cod_data_source_block           pyybz_0m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1512449