Bis(benzyltrimethylammonium) di-μ-bromido-bis[dibromidomercurate(II)]
Jin, Lei; Acta Crystallographica Section E 68 (2012) m123–; doi:10.1107/S1600536811055887

data_2233409
_publ_section_title
;
 Bis(benzyltrimethylammonium) di-\m-bromido-bis[dibromidomercurate(II)]
;
_journal_coeditor_code           CV5212
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m123
_journal_paper_doi               10.1107/S1600536811055887
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C10 H16 N)2 [Hg2 Br6]'
_chemical_formula_moiety         '2(C10 H16 N +), Br6 Hg2 2-'
_chemical_formula_sum            'C20 H32 Br6 Hg2 N2'
_chemical_formula_weight         1181.06
_chemical_name_systematic
;
Bis(benzyltrimethylammonium) di-\m-bromido-bis[dibromidomercurate(II)]
;
_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                80.780(10)
_cell_angle_beta                 71.020(10)
_cell_angle_gamma                62.390(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0542(11)
_cell_length_b                   9.7287(9)
_cell_length_c                   9.8940(10)
_cell_measurement_reflns_used    6235
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      6.39
_cell_volume                     730.24(16)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6877
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    18.718
_exptl_absorpt_correction_T_max  0.024
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+4.9831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2166
_reflns_number_total             2872
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5212.cif
_cod_data_source_block           I
_cod_original_cell_volume        730.24(13)
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               2233409
_cod_database_fobs_code          2233409