Crystal and molecular structures of a binuclear mixed ligand complex of silver(I) with thiocyanate and 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Kreaunakpan, Janjira; Chainok, Kittipong; Halcovitch, Nathan R.; Tiekink, Edward R. T.; Pirojsirikul, Teerapong; Saithong, Saowanit; Acta Crystallographica Section E 76 (2020) 42–47; doi:10.1107/S2056989019016359

data_2243232
_publ_section_title
;
 Crystal and molecular structures of a binuclear mixed ligand complex of
 silver(I) with thiocyanate and
 1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_journal_coeditor_code           HB7868
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              42
_journal_page_last               47
_journal_paper_doi               10.1107/S2056989019016359
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ag2 (S C N)2 (C2 H3 N3 S)4]'
_chemical_formula_moiety         'C10 H12 Ag2 N14 S6'
_chemical_formula_sum            'C10 H12 Ag2 N14 S6'
_chemical_formula_weight         736.44
_chemical_name_systematic
Bis[\m-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-\k^2^<i>S</i>:<i>S</i>]bis{(thiocyanato-\k<i>S</i>)[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-\k<i>S</i>]silver(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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.9450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.87180(10)
_cell_length_b                   15.95110(10)
_cell_length_c                   13.95750(10)
_cell_measurement_reflns_used    13766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.0860
_cell_measurement_theta_min      3.1910
_cell_volume                     1076.69(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008),  DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2303
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18122
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.358
_diffrn_reflns_theta_min         4.227
_exptl_absorpt_coefficient_mu    20.349
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.097
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0343P)^2^+1.9050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                2242
_reflns_number_total             2266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7868sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243232
_shelx_estimated_absorpt_t_min   0.044
_shelx_estimated_absorpt_t_max   0.207
_shelx_hkl_checksum              78683
_shelx_res_checksum              11468
_cod_database_fobs_code 2243232