Bis(1,3-diethylbenzimidazolium) tetrabromidomercurate(II)
Li, Shu-Juan; Chen, Ai-Hui; Zheng, Zhan-Ying; Liu, Shu-Wan; Liu, Qing-Xiang; Acta Crystallographica Section E 65 (2009) m1652–; doi:10.1107/S1600536809047461

data_2224544
_publ_section_title
;
 Bis(1,3-diethylbenzimidazolium) tetrabromidomercurate(II)
;
_journal_coeditor_code           ZS2017
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1652
_journal_paper_doi               10.1107/S1600536809047461
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C11 H15 N2)2 [Hg Br4]'
_chemical_formula_moiety         '2(C11 H15 N2 +) Br4 Hg 2-'
_chemical_formula_sum            'C22 H30 Br4 Hg N4'
_chemical_formula_weight         870.73
_chemical_melting_point_gt       469
_chemical_melting_point_lt       471
_chemical_name_systematic
;
Bis(1,3-diethylbenzimidazolium) tetrabromidomercurate(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           SHELXL97
_cell_angle_alpha                85.060(3)
_cell_angle_beta                 81.684(3)
_cell_angle_gamma                67.250(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4334(15)
_cell_length_b                   9.9989(16)
_cell_length_c                   18.328(3)
_cell_measurement_reflns_used    3130
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.45
_cell_volume                     1409.5(4)
_computing_cell_refinement       '<i>SMART</i> (Bruker, 2003)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2003)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1998)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7102
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.145
_exptl_absorpt_correction_T_max  0.077
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+1.1891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                3711
_reflns_number_total             4923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2017.cif
_cod_data_source_block           I
_cod_database_code               2224544
_cod_database_fobs_code          2224544