Crystal structure, Hirshfeld surface analysis and physicochemical characterization of bis[4-(dimethylamino)pyridinium] di-μ-chlorido-bis[dichloridomercurate(II)]
Garci, Fatma; Ferjani, Hela; Chebbi, Hammouda; Ben Jomaa, Mariem; Zid, Mohamed Faouzi; Acta Crystallographica Section E 75 (2019) 1600–1606; doi:10.1107/S2056989019013124

data_2243128
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and physicochemical
 characterization of bis[4-(dimethylamino)pyridinium]
 di-\m-chlorido-bis[dichloridomercurate(II)]
;
_journal_coeditor_code           VM2222
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1600
_journal_page_last               1606
_journal_paper_doi               10.1107/S2056989019013124
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '(C7 H11 N2)2 [Hg2 Cl6]'
_chemical_formula_moiety         '2(C7 H11 N2 +), Cl6 Hg2 2-'
_chemical_formula_sum            'C14 H22 Cl6 Hg2 N4'
_chemical_formula_weight         860.23
_chemical_name_systematic
;
Bis[4-(dimethylamino)pyridinium] di-\m-chlorido-bis[dichloridomercurate(II)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                82.950(3)
_cell_angle_beta                 76.072(3)
_cell_angle_gamma                76.339(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6558(3)
_cell_length_b                   11.8961(5)
_cell_length_c                   13.5853(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1164.07(8)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992 ; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7139
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.467
_diffrn_reflns_theta_min         2.266
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    13.869
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.405
_refine_diff_density_min         -3.002
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0933P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                3913
_reflns_number_total             5875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2222sup1.cif
_cod_data_source_block           I
_cod_database_code               2243128
_shelx_estimated_absorpt_t_min   0.168
_shelx_estimated_absorpt_t_max   0.338
_shelx_hkl_checksum              53117
_shelx_res_checksum              65102
_cod_database_fobs_code 2243128