1,1'-(Butane-1,4-diyl)dipyridinium dibromidodiiodidomercurate(II)
Jia, Han-Dong; Li, Zhong-Jun; Niu, Yun-Yin; Liu, Xiu-Cun; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1895–m1895; doi:10.1107/S160053680702747X

data_2214118
_publ_section_title
;
 1,1'-(Butane-1,4-diyl)dipyridinium dibromidodiiodidomercurate(II)
;
_journal_coeditor_code           CI2389
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1895
_journal_page_last               m1895
_journal_paper_doi               10.1107/S160053680702747X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C14 H18 N2) [Hg Br2 I2]'
_chemical_formula_moiety         'C14 H18 N2 2+ , Hg Br2 I2 2-'
_chemical_formula_sum            'C14 H18 Br2 Hg I2 N2'
_chemical_formula_weight         828.51
_chemical_name_systematic
;
1,1'-(Butane-1,4-diyl)dipyridinium dibromidodiiodidomercurate(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0181(8)
_cell_length_b                   15.3290(7)
_cell_length_c                   17.2550(8)
_cell_measurement_reflns_used    5589
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      2.4
_cell_volume                     4236.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX 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  0.054
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31877
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.948
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.035
_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^)+(0.0448P)^2^+2.7056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                2713
_reflns_number_total             3722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2389.cif
_cod_data_source_block           I
_cod_database_code               2214118
_cod_database_fobs_code          2214118