<i>catena</i>-Poly[[dichloridomercury(II)]-μ-1,4-bis[2-(pyridin-4-yl)ethynyl]benzene-κ^2^<i>N</i>:<i>N</i>']
Wang, Bin; Li, Ming; Xie, Ya-bo; Acta Crystallographica Section E 70 (2014) m208–; doi:10.1107/S1600536814010228

data_2239523
_publ_section_title
;
 <i>catena</i>-Poly[[dichloridomercury(II)]-\m-1,4-bis[2-(pyridin-4-yl)ethynyl]benzene-\k^2^<i>N</i>:<i>N</i>']
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m208
_journal_paper_doi               10.1107/S1600536814010228
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Hg Cl2 (C20 H12 N2)]'
_chemical_formula_moiety         'C20 H12 Cl2 Hg N2'
_chemical_formula_sum            'C20 H12 Cl2 Hg N2'
_chemical_formula_weight         551.81
_chemical_name_systematic
<i>catena</i>-Poly[[dichloridomercury(II)]-\m-1,4-bis[2-(pyridin-4-yl)ethynyl]benzene-\k^2^<i>N</i>:<i>N'</i>]
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.285(3)
_cell_length_b                   4.8482(10)
_cell_length_c                   15.271(3)
_cell_measurement_temperature    173(2)
_cell_volume                     900.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'Omega and phi scan'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4238
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    8.845
_exptl_absorpt_correction_T_max  0.243
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.146
_refine_diff_density_min         -1.726
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+2.0930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                1512
_reflns_number_total             1585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5312sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2239523
_cod_database_fobs_code          2239523