Bis(2,4-dimethylpyridinium) tetrabromidomercurate(II)
Al-Far, Rawhi; Haddad, Salim F.; Ali, Basem F.; Acta Crystallographica Section E 68 (2012) m1499–; doi:10.1107/S1600536812046788

data_2236833
_publ_section_title
;
 Bis(2,4-dimethylpyridinium) tetrabromidomercurate(II)
;
_journal_coeditor_code           BX2429
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1499
_journal_paper_doi               10.1107/S1600536812046788
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H10 N)2 [Hg Br4]'
_chemical_formula_moiety         '2(C7 H10 N +), Br4 Hg 2-'
_chemical_formula_sum            'C14 H20 Br4 Hg N2'
_chemical_formula_weight         736.51
_chemical_name_common            (2,4-DMepyrH)2.HgBr4
_chemical_name_systematic
;
Bis(2,4-dimethylpyridinium) tetrabromidomercurate(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.022(5)
_cell_length_b                   7.7985(9)
_cell_length_c                   17.651(3)
_cell_measurement_reflns_used    1281
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.111
_cell_measurement_theta_min      2.9168
_cell_volume                     2138.2(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0534
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5366
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    14.669
_exptl_absorpt_correction_T_max  0.072
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.3994
_exptl_crystal_size_min          0.1795
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                1454
_reflns_number_total             2895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2429.cif
_cod_data_source_block           I
_cod_original_cell_volume        2138.1(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236833
_cod_database_fobs_code          2236833