<i>catena</i>-Poly[[μ~2~-4,4'-bis(pyridin-3-ylethynyl)-1,1'-biphenyl-κ^2^<i>N</i>:<i>N</i>']bis(μ~2~-thiocyanato-κ^2^<i>N</i>:<i>S</i>)bis(thiocyanato-κ<i>S</i>)dimercury(II)]
Tan, Shuzhi; Liu, Leili; Du, Yongli; IUCrData 2 (2017) x170059–; doi:10.1107/S2414314617000591

data_1545056
_publ_section_title
;
 <i>catena</i>-Poly[[\m~2~-4,4'-bis(pyridin-3-ylethynyl)-1,1'-biphenyl-\k^2^<i>N</i>:<i>N</i>']bis(\m~2~-thiocyanato-\k^2^<i>N</i>:<i>S</i>)bis(thiocyanato-\k<i>S</i>)dimercury(II)]
;
_journal_coeditor_code           BH4022
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x170059
_journal_paper_doi               10.1107/S2414314617000591
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Hg2 (S C N)4 (C26 H16 N2)]'
_chemical_formula_moiety         'C30 H16 Hg2 N6 S4'
_chemical_formula_sum            'C30 H16 Hg2 N6 S4'
_chemical_formula_weight         989.9
_chemical_name_systematic
<i>catena</i>-Poly[[\m~2~-4,4'-bis(pyridin-3-ylethynyl)-1,1'-biphenyl-\k^2^<i>N</i>:<i>N</i>']bis(\m~2~-thiocyanato-\k^2^<i>N</i>:<i>S</i>)bis(thiocyanato-\k<i>S</i>)dimercury(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 91.0170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9175(5)
_cell_length_b                   17.6267(13)
_cell_length_c                   12.0029(9)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.05
_cell_volume                     1463.32(19)
_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
;
SHELXL-2016/6 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2016/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker SMART 1000 CCD area-detector diffractometer'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    10.797
_exptl_absorpt_correction_T_max  0.2467
_exptl_absorpt_correction_T_min  0.2213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.519
_refine_diff_density_min         -0.775
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.8001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                2275
_reflns_number_total             2726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4022sup1.cif
_cod_data_source_block           I
_cod_database_code               1545056
_shelx_estimated_absorpt_t_min   0.221
_shelx_estimated_absorpt_t_max   0.247
_shelx_hkl_checksum              34251
_shelx_res_checksum              2359
_cod_database_fobs_code 1545056