Crystal structure, solid-state 13C and 15N NMR characterisation, chemisorption activity and thermal behaviour of new mercury(II) dipropyldithiocarbamate: Binuclear, pseudo-binuclear and heteronuclear complexes of [Hg2(PrDtc)4], [Hg(PrDtc)2]2 and [Au(PrDtc)2]2[Hg2Cl6]
Rodina, Tatyana A.; Loseva, Olga V.; Smolentsev, Anton I.; Antzutkin, Oleg N.; Ivanov, Alexander V.; Inorganica Chimica Acta 508 (2020) 119630–; doi:10.1016/j.ica.2020.119630

data_1564552
_publ_section_title
;
 Crystal structure, solid-state 13C and 15N NMR characterisation,
 chemisorption activity and thermal behaviour of new mercury(II)
 dipropyldithiocarbamate: Binuclear, pseudo-binuclear and heteronuclear
 complexes of [Hg2(PrDtc)4], [Hg(PrDtc)2]2 and [Au(PrDtc)2]2[Hg2Cl6]
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119630
_journal_paper_doi               10.1016/j.ica.2020.119630
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C14 H28 Hg N2 S4'
_chemical_formula_sum            'C14 H28 Hg N2 S4'
_chemical_formula_weight         553.21
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5935(5)
_cell_length_b                   11.3692(5)
_cell_length_c                   16.9616(8)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.41
_cell_volume                     2037.68(16)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10012
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.959
_exptl_absorpt_correction_T_max  0.6810
_exptl_absorpt_correction_T_min  0.1588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0289P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3238
_reflns_number_total             4317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-508-119630.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564552
_shelx_estimated_absorpt_t_min   0.157
_shelx_estimated_absorpt_t_max   0.692
_shelx_res_checksum              16998
_shelx_hkl_checksum              9096