1,1'-(Propane-1,3-diyl)dipyridinium dibromidodiiodidomercurate(II)
Liu, Xiu-Cun; Wang, Min-Can; Niu, Yun-Yin; Zhao, Fu-Kai; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1893–m1893; doi:10.1107/S1600536807027456

data_2214116
_publ_section_title
;
 1,1'-(Propane-1,3-diyl)dipyridinium dibromidodiiodidomercurate(II)
;
_journal_coeditor_code           CI2387
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1893
_journal_page_last               m1893
_journal_paper_doi               10.1107/S1600536807027456
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C13 H16 N2) [Hg Br2 I2]'
_chemical_formula_moiety         'C13 H16 N2 2+ , Hg Br2.25 I1.75 2-'
_chemical_formula_sum            'C13 H16 Br2.25 Hg I1.75 N2'
_chemical_formula_weight         802.74
_chemical_name_systematic
;
1,1'-(Propane-1,3-diyl)dipyridinium dibromidodiiodidomercurate(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.984(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.297(2)
_cell_length_b                   15.431(4)
_cell_length_c                   15.563(4)
_cell_measurement_reflns_used    3755
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.6
_cell_volume                     1981.7(9)
_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      295(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  0.046
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14070
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.022
_exptl_absorpt_correction_T_max  0.111
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.75
_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     173
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.039
_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^)+(0.0445P)^2^+4.75P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.100
_reflns_number_gt                2630
_reflns_number_total             3482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2387.cif
_cod_data_source_block           I
_cod_original_cell_volume        1981.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214116
_cod_database_fobs_code          2214116