Bis(1-benzyl-3-methylimidazolium-κ<i>C</i>^2^)mercury(II) bis(hexafluoridophosphate)
Haque, Rosenani A.; Salman, Abbas Washeel; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) m1242–m1243; doi:10.1107/S1600536811032235

data_2231567
_publ_section_title
;
 Bis(1-benzyl-3-methylimidazolium-\k<i>C</i>^2^)mercury(II)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           IS2765
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1242
_journal_page_last               m1243
_journal_paper_doi               10.1107/S1600536811032235
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg (C11 H12 N2)2] (P F6)2'
_chemical_formula_moiety         'C22 H24 F12 Hg N4 P2 2+, 2(F6 P -)'
_chemical_formula_sum            'C22 H24 F12 Hg N4 P2'
_chemical_formula_weight         834.98
_chemical_name_systematic
;
Bis(1-benzyl-3-methylimidazolium-\k<i>C</i>^2^)mercury(II)
bis(hexafluoridophosphate)
;
_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                 102.275(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   15.1260(17)
_cell_length_b                   10.3044(11)
_cell_length_c                   26.398(3)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      2.76
_cell_volume                     4020.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23876
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.967
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.2333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.713
_refine_diff_density_min         -2.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+4.1101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                5985
_reflns_number_total             7062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2765.cif
_cod_data_source_block           I
_cod_original_cell_volume        4020.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231567
_cod_database_fobs_code          2231567