Bis(2-ethyl-1<i>H</i>-imidazol-3-ium) tetrachloridomercurate(II)
Zhu, Run-Qiang; Acta Crystallographica Section E 68 (2012) m148–; doi:10.1107/S1600536811055371

data_2233575
_publ_section_title
;
 Bis(2-ethyl-1<i>H</i>-imidazol-3-ium) tetrachloridomercurate(II)
;
_journal_coeditor_code           NC2260
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m148
_journal_paper_doi               10.1107/S1600536811055371
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C5 H9 N2)2 [Hg Cl4]'
_chemical_formula_moiety         '2(C5 H9 N2 +), Cl4 Hg 2-'
_chemical_formula_sum            'C10 H18 Cl4 Hg N4'
_chemical_formula_weight         536.67
_chemical_name_systematic
;
Bis(2-ethyl-1<i>H</i>-imidazol-3-ium) tetrachloridomercurate(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.42(3)
_cell_angle_beta                 97.88(3)
_cell_angle_gamma                98.17(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5784(15)
_cell_length_b                   8.0972(16)
_cell_length_c                   14.661(3)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.2882
_cell_volume                     880.4(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       '\w scans'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9149
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.341
_exptl_absorpt_correction_T_max  0.4594
_exptl_absorpt_correction_T_min  0.2159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.721
_refine_ls_extinction_coef       0.0113(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0134P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                3437
_reflns_number_total             4032
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2260.cif
_cod_data_source_block           I
_cod_database_code               2233575
_cod_database_fobs_code          2233575