1,4-Butanediammonium tetrachloromercurate(II)
Amami, Mongi; Zouari, Ridha; Ben Salah, Abdelhamid; Burzlaff, Hans; Acta Crystallographica Section E 58 (2002) m357–m359; doi:10.1107/S160053680201067X

data_2201545
_publ_section_title
;
 1,4-Butanediammonium tetrachloromercurate(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m357
_journal_page_last               m359
_journal_paper_doi               10.1107/S160053680201067X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C4 H14 N2) [Hg Cl4]'
_chemical_formula_moiety         'C4 H14 N2 2+, Hg Cl4 2-'
_chemical_formula_sum            'C4 H14 Cl4 Hg N2'
_chemical_formula_weight         432.56
_chemical_name_systematic
;
Bis-buthanediammoniumchloride tetrachloromercurate
;
_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                 102.907(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.082(2)
_cell_length_b                   7.720(5)
_cell_length_c                   7.996(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     546.5(5)
_computing_cell_refinement
'MACH3 in CAD-4 UNIX Software (Enraf-Nonius, 1998)'
_computing_data_collection       'local software (Huber, 2000)'
_computing_data_reduction        'local software (Huber, 2000)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'Image Plate detector'
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Home-made (Huber, 2000) Image Plate'
_diffrn_measurement_method       \w-scan
_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  0.076
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            803
_diffrn_reflns_theta_full        23.60
_diffrn_reflns_theta_max         23.45
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    15.008
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.0255
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(local program; Hertlein, 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.167
_refine_ls_extinction_coef       0.111(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                571
_reflns_number_total             741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6139.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H14 Cl4 Hg1 N2'
_cod_database_code               2201545
_cod_database_fobs_code          2201545