1,1'-(Butane-1,4-diyl)dipyridinium bromidotrichloridomercurate(II)
Niu, Yun-Yin; Liu, Xiu-Cun; Hou, Hong-Wei; Fan, Yao-Ting; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1894–m1894; doi:10.1107/S1600536807027468

data_2214117
_publ_section_title
;
 1,1'-(Butane-1,4-diyl)dipyridinium bromidotrichloridomercurate(II)
;
_journal_coeditor_code           CI2388
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1894
_journal_page_last               m1894
_journal_paper_doi               10.1107/S1600536807027468
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C14 H18 N2) [Hg Br Cl3]'
_chemical_formula_moiety         'C14 H18 N2 2+ , Hg Br Cl3 2-'
_chemical_formula_sum            'C14 H18 Br Cl3 Hg N2'
_chemical_formula_weight         601.15
_chemical_name_systematic
;
1,1'-(Butane-1,4-diyl)dipyridinium bromidotrichloridomercurate(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                 109.7600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9912(8)
_cell_length_b                   8.7769(5)
_cell_length_c                   14.3189(9)
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.7
_cell_volume                     1891.37(19)
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11857
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.669
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.84
_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     210
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.031
_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^)+(0.0459P)^2^+0.263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                2809
_reflns_number_total             3316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2388.cif
_cod_data_source_block           I
_cod_original_cell_volume        1891.4(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214117
_cod_database_fobs_code          2214117