Di-μ-chlorido-bis{[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^1^]chloridomercury(II)}
Guo, Jian; Tang, Min; Chen, Jing; Li, Cheng-Peng; Acta Crystallographica Section E 67 (2011) m1180–; doi:10.1107/S1600536811029886

data_2231693
_publ_section_title
;
 Di-\m-chlorido-bis{[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k<i>N</i>^1^]chloridomercury(II)}
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_journal_coeditor_code           SU2294
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1180
_journal_paper_doi               10.1107/S1600536811029886
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Hg2 Cl4 (C12 H10 N6)2]'
_chemical_formula_moiety         'C24 H20 Cl4 Hg2 N12'
_chemical_formula_sum            'C24 H20 Cl4 Hg2 N12'
_chemical_formula_weight         1019.50
_chemical_name_systematic
Di-\m-chlorido-bis{[4-amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole-\k<i>N</i>^1^]chloridomercury(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3634(4)
_cell_length_b                   14.9962(6)
_cell_length_c                   17.2328(7)
_cell_measurement_reflns_used    5032
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.54
_cell_volume                     2936.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14063
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    10.847
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.474783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.529
_refine_diff_density_min         -1.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0280P)^2^+2.8778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                2071
_reflns_number_total             2596
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2294.cif
_cod_data_source_block           I
_cod_database_code               2231693
_cod_database_fobs_code          2231693