#------------------------------------------------------------------------------
#$Date: 2020-01-01 09:58:39 +0200 (Wed, 01 Jan 2020) $
#$Revision: 246416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/32/2243232.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243232
loop_
_publ_author_name
'Kreaunakpan, Janjira'
'Chainok, Kittipong'
'Halcovitch, Nathan R.'
'Tiekink, Edward R. T.'
'Pirojsirikul, Teerapong'
'Saithong, Saowanit'
_publ_section_title
;
 Crystal and molecular structures of a binuclear mixed ligand complex of
 silver(I) with thiocyanate and
 1H-1,2,4-triazole-5(4H)-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[μ-1H-1,2,4-triazole-5(4H)-thione-κ²S:S]bis{(thiocyanato-κS)[1H-1,2,4-triazole-5(4H)-thione-κS]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 et al.,  2008),  DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (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       'ω 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/[σ²(Fo²)+(0.0343P)²+1.9050P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.044
_shelx_estimated_absorpt_t_max   0.207
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ag Ag 0.56775(4) 0.42032(2) 0.59899(2) 0.01119(9) Uani d 1
S S1 0.81885(13) 0.55635(4) 0.56609(4) 0.00788(14) Uani d 1
S S2 0.81257(13) 0.29260(4) 0.54731(4) 0.00780(14) Uani d 1
S S3 0.25779(15) 0.43047(4) 0.73213(5) 0.01162(15) Uani d 1
N N1 0.4853(5) 0.63635(14) 0.68422(16) 0.0077(4) Uani d 1
H H1N 0.390(6) 0.5923(15) 0.698(3) 0.009 Uiso d 1
N N2 0.4273(5) 0.71516(14) 0.71587(16) 0.0097(4) Uani d 1
N N3 0.7598(5) 0.71790(14) 0.62260(16) 0.0082(4) Uani d 1
H H3N 0.885(5) 0.735(2) 0.587(2) 0.010 Uiso d 1
N N4 0.4504(5) 0.19814(14) 0.63991(16) 0.0087(4) Uani d 1
H H4N 0.369(8) 0.236(2) 0.663(3) 0.010 Uiso d 1
N N5 0.3865(5) 0.11639(15) 0.65884(17) 0.0117(5) Uani d 1
N N6 0.7280(5) 0.12487(14) 0.56881(16) 0.0089(4) Uani d 1
H H6N 0.854(5) 0.111(2) 0.532(2) 0.011 Uiso d 1
N N7 0.5604(6) 0.40606(16) 0.91561(18) 0.0150(5) Uani d 1
C C1 0.6846(5) 0.63623(16) 0.62603(18) 0.0070(5) Uani d 1
C C2 0.5982(6) 0.76322(17) 0.67677(19) 0.0093(5) Uani d 1
H H2 0.615(7) 0.818(2) 0.688(2) 0.011 Uiso d 1
C C3 0.6577(6) 0.20539(16) 0.58544(18) 0.0076(5) Uani d 1
C C4 0.5594(6) 0.07362(17) 0.6139(2) 0.0110(6) Uani d 1
H H4 0.571(7) 0.017(3) 0.612(2) 0.013 Uiso d 1
C C5 0.4422(6) 0.41636(15) 0.8389(2) 0.0089(5) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 8 0.0623
-1 3 -8 0.0561
1 4 -8 0.0886
-1 -4 8 0.0851
-3 -4 5 0.1599
0 9 4 0.0626
0 -9 -4 0.0502
3 -3 3 0.1684
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Ag S2 . 112.49(2) y
S1 Ag S3 . 114.64(2) y
S1 Ag S1 3_666 91.60(2) y
S2 Ag S3 . 127.43(2) y
S2 Ag S1 3_666 99.56(2) y
S3 Ag S1 3_666 101.08(2) y
C1 S1 Ag . 109.08(9) ?
C1 S1 Ag 3_666 92.55(9) ?
Ag S1 Ag 3_666 88.40(2) ?
C3 S2 Ag . 109.28(9) ?
C5 S3 Ag . 110.08(10) ?
C1 N1 N2 . 112.9(2) ?
C1 N1 H1N . 125(2) ?
N2 N1 H1N . 122(2) ?
C2 N2 N1 . 103.8(2) ?
C1 N3 C2 . 108.3(2) ?
C1 N3 H3N . 122(2) ?
C2 N3 H3N . 130(2) ?
C3 N4 N5 . 113.3(2) ?
C3 N4 H4N . 127(3) ?
N5 N4 H4N . 120(3) ?
C4 N5 N4 . 103.3(2) ?
C3 N6 C4 . 108.0(2) ?
C3 N6 H6N . 123(2) ?
C4 N6 H6N . 128(2) ?
N1 C1 N3 . 103.8(2) ?
N1 C1 S1 . 130.6(2) ?
N3 C1 S1 . 125.6(2) ?
N2 C2 N3 . 111.3(2) ?
N2 C2 H2 . 124(2) ?
N3 C2 H2 . 124(2) ?
N4 C3 N6 . 103.8(2) ?
N4 C3 S2 . 129.9(2) ?
N6 C3 S2 . 126.2(2) ?
N5 C4 N6 . 111.6(2) ?
N5 C4 H4 . 126(2) ?
N6 C4 H4 . 122(2) ?
N7 C5 S3 . 176.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag S1 . 2.5596(7) y
Ag S2 . 2.5103(6) y
Ag S3 . 2.5374(7) y
Ag S1 3_666 2.8188(7) y
C1 S1 . 1.698(3) y
S1 Ag 3_666 2.8188(7) ?
C3 S2 . 1.698(3) y
C5 S3 . 1.660(3) y
N1 C1 . 1.339(3) ?
N1 N2 . 1.373(3) ?
N1 H1N . 0.878(10) ?
N2 C2 . 1.299(4) ?
N3 C1 . 1.356(3) ?
N3 C2 . 1.363(3) ?
N3 H3N . 0.877(10) ?
N4 C3 . 1.341(3) ?
N4 N5 . 1.374(3) ?
N4 H4N . 0.80(4) ?
N5 C4 . 1.302(4) ?
N6 C3 . 1.357(3) ?
N6 C4 . 1.365(4) ?
N6 H6N . 0.878(7) ?
N7 C5 . 1.164(4) ?
C2 H2 . 0.89(4) ?
C4 H4 . 0.91(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1N S3 . 0.878(10) 2.715(15) 3.555(2) 161(3)
N1 H1N N5 2_556 0.88(3) 2.57(4) 3.023(3) 113
N3 H3N S2 3_766 0.877(10) 2.56(2) 3.345(2) 150(3)
N4 H4N N2 2_546 0.80(4) 2.38(4) 2.900(3) 123(3)
N6 H6N N7 4_665 0.878(7) 2.027(13) 2.877(3) 163(3)
C2 H2 S3 2_556 0.89(4) 2.87(4) 3.504(3) 129(3)
C2 H2 N7 2_656 0.89(4) 2.66(3) 3.184(4) 118(3)
C4 H4 N7 2_646 0.91(4) 2.58(4) 3.306(4) 137(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
C1 N1 N2 C2 . -0.8(3)
C3 N4 N5 C4 . -0.4(3)
N2 N1 C1 N3 . 1.4(3)
N2 N1 C1 S1 . -177.4(2)
C2 N3 C1 N1 . -1.4(3)
C2 N3 C1 S1 . 177.5(2)
Ag S1 C1 N1 . 1.2(3)
Ag S1 C1 N1 3_666 90.4(3)
Ag S1 C1 N3 . -177.4(2)
Ag S1 C1 N3 3_666 -88.2(2)
N1 N2 C2 N3 . -0.2(3)
C1 N3 C2 N2 . 1.0(3)
N5 N4 C3 N6 . 0.2(3)
N5 N4 C3 S2 . -177.8(2)
C4 N6 C3 N4 . 0.1(3)
C4 N6 C3 S2 . 178.2(2)
Ag S2 C3 N4 . -4.3(3)
Ag S2 C3 N6 . 178.2(2)
N4 N5 C4 N6 . 0.4(3)
C3 N6 C4 N5 . -0.4(3)

_cod_database_fobs_code 2243232
