A one-dimensional Hg<sup>II</sup> coordination polymer based on bis-(pyridin-3-ylmeth-yl)sulfane.
Moon, Suk-Hee; Kang, Youngjin; Park, Ki-Min; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1871–1874; doi:10.1107/S205698901701619X

data_2311527
_publ_section_title
;
 A one-dimensional Hg<sup>II</sup> coordination polymer based on
 bis-(pyridin-3-ylmeth-yl)sulfane.
;
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1871
_journal_page_last               1874
_journal_paper_doi               10.1107/S205698901701619X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Hg Cl2 (C12 H12 N2 S)]'
_chemical_formula_moiety         'C12 H12 Cl2 Hg N2 S'
_chemical_formula_sum            'C12 H12 Cl2 Hg N2 S'
_chemical_formula_weight         487.79
_chemical_name_systematic
<i>catena</i>-Poly[[dichloridomercury(II)]-\m-bis(pyridin-3-ylmethyl)sulfane-\k^2^<i>N</i>:<i>N</i>']
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.1171(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4724(11)
_cell_length_b                   13.1128(14)
_cell_length_c                   10.8914(12)
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.45
_cell_volume                     1472.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8706
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.454
_exptl_absorpt_coefficient_mu    10.941
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.620
_refine_diff_density_min         -1.618
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2413
_reflns_number_total             3197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5541sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311527
_shelx_estimated_absorpt_t_min   0.084
_shelx_estimated_absorpt_t_max   0.138
_shelx_hkl_checksum              61750
_shelx_res_checksum              9398