Bis(trimethylammonium) tetrachloromercurate(II) at 343K
Amami, Mongi; Van Smaalen, Sander; Ben Salah, Abdelhamid; Acta Crystallographica Section E 58 (2002) m416–m419; doi:10.1107/S160053680201214X

data_2201553
_publ_section_title
;
 Bis(trimethylammonium) tetrachloromercurate(II) at 343K
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m416
_journal_page_last               m419
_journal_paper_doi               10.1107/S160053680201214X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C3 H10 N)2 [Hg Cl4]'
_chemical_formula_moiety         '(C3 H10 N +)2, Hg Cl4 2-'
_chemical_formula_sum            'C6 H20 Cl4 Hg N2'
_chemical_formula_weight         462.63
_chemical_name_common            bis(trimethylammonium)tetrachloromerurate
_chemical_name_systematic
;
 trimethylammonium tetrachloromercurates(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Jana2000 Version : 14/06/2002'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                91.680(10)
_cell_formula_units_Z            4
_cell_length_a                   18.741(2)
_cell_length_b                   6.302(2)
_cell_length_c                   13.069(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    343(2)
_cell_measurement_theta_max      8.76
_cell_measurement_theta_min      27.34
_cell_volume                     1542.9(6)
_computing_cell_refinement
'MACH3 in CAD-4 UNIX Software (Enraf-Nonius, 1998)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      343(2)
_diffrn_detector_area_resol_mean
;
  number of pixels: 1024 x 1024 (512 x 512 in binning mode), pixel size:
  60 \mm x 60 \mm
;
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
;
  Huber four-circle Kappa diffractometer with Siemens SMART CCD area detector
;
_diffrn_measurement_method       'Rotation image'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.50000
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6993
_diffrn_reflns_theta_full        16.26
_diffrn_reflns_theta_max         16.26
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    5.793
_exptl_absorpt_correction_T_max  0.6953
_exptl_absorpt_correction_T_min  0.4735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.117
_refine_diff_density_max         1.90
_refine_diff_density_min         -0.96
_refine_ls_extinction_coef       0.24(5)
_refine_ls_extinction_method
;
B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   2.30
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w = 1/[\s^2^(Fo^2^)+(0.0876P)^2^+1.1621P] where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                1191
_reflns_number_total             2174
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6148.cif
_cod_data_source_block           I
_cod_original_cell_volume        1542.8(6)
_cod_database_code               2201553