Bis(tetrabutylammonium) decaiodotetramercurate(II), (Bu~4~N)~2~[Hg~4~I~10~]
Nockemann, Peter; Meyer, Gerd; Acta Crystallographica Section E 59 (2003) m236–m238; doi:10.1107/S1600536803007335

data_2201819
_publ_section_title
;
 Bis(tetrabutylammonium) decaiodotetramercurate(II),
 (Bu~4~N)~2~[Hg~4~I~10~]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m236
_journal_page_last               m238
_journal_paper_doi               10.1107/S1600536803007335
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C16 H36 N)2 [Hg4 I10]'
_chemical_formula_moiety         '2C16 H36 N 1+, Hg4 I10 2-'
_chemical_formula_sum            'C32 H72 Hg4 I10 N2'
_chemical_formula_weight         2556.28
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.33
_cell_angle_beta                 104.18
_cell_angle_gamma                90.18
_cell_formula_units_Z            2
_cell_length_a                   11.681
_cell_length_b                   15.770
_cell_length_c                   18.288
_cell_measurement_reflns_used    37776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.3
_cell_measurement_theta_min      3.6
_cell_volume                     2955.378
_computing_cell_refinement       'X-STEP32 (Stoe & Cie, 2000)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, Bonn, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Stoe Imaging Plate Diffraction System, IPDS-I
;
_diffrn_measurement_method       \f
_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  0.1069
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37776
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.602
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic needles'
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.220
_refine_ls_extinction_coef       0.001058(11)
_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   0.746
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         11615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0383
_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^)] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                5987
_reflns_number_total             11615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6259.cif
_cod_data_source_block           I
_cod_original_cell_volume        2955.3
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2201819
_cod_database_fobs_code          2201819