Mercuric Ionic Liquids: [Cnmim][HgX3], Where n = 3, 4 and X = Cl, Br
Bert Mallick; Andreas Metlen; Mark Nieuwenhuyzen; Robin D. Rogers; Anja-Verena Mudring; Inorganic Chemistry 51 (2012) 193–200; doi:10.1021/ic201415d

data_4327748
_publ_section_title
;
 Mercuric Ionic Liquids: [Cnmim][HgX3], Where n = 3, 4 and X = Cl, Br
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              193
_journal_page_last               200
_journal_paper_doi               10.1021/ic201415d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C8 H15 Br3 Hg N2'
_chemical_formula_weight         579.51
_chemical_name_common            '[C4mim][HgBr3]'
_chemical_name_systematic
;
 1-butyl-3-methylimidazolium trisbromidomercurate(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 106.953(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.093(3)
_cell_length_b                   11.0498(14)
_cell_length_c                   7.8656(12)
_cell_measurement_temperature    170(2)
_cell_volume                     1421.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    19.237
_exptl_absorpt_correction_T_max  0.146
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Shape'
_exptl_crystal_density_diffrn    2.709
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.732
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.255
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.0029(4)
_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   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0549
_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^)+(0.1147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                2107
_reflns_number_total             2375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201415d_si_002_4.cif
_cod_data_source_block           4
_cod_database_code               4327748