Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis
Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S205322961900682X

data_2021665
_publ_section_title
;
 Design and synthesis of methyl
 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate
 (phpy2NS) as a ligand for complexes of Group 12 elements: structural
 assessment and hydrogen-bonded supramolecular assembly analysis
;
_journal_coeditor_code           LG3239
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961900682X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Hg Cl2 (C16 H14 N4 O2 S)]'
_chemical_formula_moiety         'C16 H14 Cl2 Hg N4 O2 S'
_chemical_formula_sum            'C16 H14 Cl2 Hg N4 O2 S'
_chemical_formula_weight         597.86
_chemical_name_systematic
;Dichlorido(methyl
2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl-\k</i>^2^<i>N</i>^1^,<i>N</i>^5^]sulfanyl}acetato)mercury(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                105.050(3)
_cell_angle_beta                 95.083(3)
_cell_angle_gamma                115.081(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5198(3)
_cell_length_b                   9.4709(3)
_cell_length_c                   13.9682(7)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.317
_cell_measurement_theta_min      2.515
_cell_volume                     960.04(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
APEX2 (Bruker, 2005)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.011
_diffrn_reflns_theta_min         1.550
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.421
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+3.2485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                3341
_reflns_number_total             3765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3239sup1.cif
_cod_data_source_block           Compound_4
_cod_database_code               2021665
_shelx_estimated_absorpt_t_min   0.552
_shelx_estimated_absorpt_t_max   0.786
_shelx_hkl_checksum              73726
_shelx_res_checksum              29514
_shelxl_version_number           2.013
_cod_database_fobs_code 2021665