Heterocyclic-2-thione derivatives of metals incorporating cyclopalladated azobenzenes of variable nuclearity and N,S-bridged 1D polymer of [bis(pyridine-2-thiolato)mercury(ii)]
Lobana, Tarlok S.; Sandhu, Amanpreet K.; Hundal, Geeta; Jasinski, Jerry P.; New Journal of Chemistry 46 (2022) 2722–2729; doi:10.1039/D1NJ05564J

data_7061233
_publ_section_title
;
 Heterocyclic-2-thione derivatives of metals incorporating cyclopalladated
 azobenzenes of variable nuclearity and N,S-bridged 1D polymer of
 [bis(pyridine-2-thiolato)mercury(ii)]
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2722
_journal_page_last               2729
_journal_paper_doi               10.1039/D1NJ05564J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C10 H8 Hg N2 S2'
_chemical_formula_sum            'C10 H8 Hg N2 S2'
_chemical_formula_weight         420.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-30 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.1040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.0093(4)
_cell_length_b                   4.08090(10)
_cell_length_c                   11.0604(3)
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.32
_cell_measurement_theta_min      2.44
_cell_volume                     554.24(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0190
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3533
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.017
_diffrn_reflns_theta_min         2.251
_exptl_absorpt_coefficient_mu    14.226
_exptl_absorpt_correction_T_max  0.073
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.522
_exptl_crystal_description       Prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.503(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1444
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.717
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0763P)^2^+0.6488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.575
_reflns_Friedel_fraction_full    0.861
_reflns_Friedel_fraction_max     0.746
_reflns_number_gt                1444
_reflns_number_total             1444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05564j2.cif
_cod_data_source_block           GTSL1
_cod_depositor_comments
'Adding full bibliography for 7061231--7061235.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7061233
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.131
_shelx_estimated_absorpt_t_max   0.196
_shelx_res_checksum              27242