<i>catena</i>-Poly[bis(dibenzylammonium) [[dichloridomercurate(II)]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>']]
Boye, Mouhamadou Sembene; Diasse-Sarr, Aminata; Grosjean, Arnaud; Guionneau, Philippe; Acta Crystallographica Section E 68 (2012) m340–; doi:10.1107/S1600536812006927

data_2233787
_publ_section_title
;
 <i>catena</i>-Poly[bis(dibenzylammonium)
 [[dichloridomercurate(II)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']]
;
_journal_coeditor_code           FI2124
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m340
_journal_paper_doi               10.1107/S1600536812006927
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C14 H16 N)2 [Hg Cl2 (S O4)]'
_chemical_formula_moiety         '2(C14 H16 N +), Cl2 Hg O4 S 2-'
_chemical_formula_sum            'C28 H32 Cl2 Hg N2 O4 S'
_chemical_formula_weight         764.14
_chemical_name_systematic
;
<i>catena</i>-Poly[bis(dibenzylammonium)
[[dichloridomercurate(II)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.095(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8275(5)
_cell_length_b                   12.9547(3)
_cell_length_c                   10.1512(3)
_cell_measurement_reflns_used    10249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      0.41
_cell_volume                     2999.94(13)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2003)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9151
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    5.413
_exptl_absorpt_correction_T_max  0.3447
_exptl_absorpt_correction_T_min  0.2207
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.124
_refine_diff_density_min         -2.397
_refine_ls_extinction_coef       0.0063(3)
_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   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0990P)^2^+6.3836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                5304
_reflns_number_total             5464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2124.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     C-2yc
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2233787
_cod_database_fobs_code          2233787