#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/78/2237858.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_2237858
loop_
_publ_author_name
'Kodcharat, Kultida'
'Pakawatchai, Chaveng'
'Saithong, Saowanit'
_publ_section_title
;
 catena-Poly[silver(I)-bis[μ-4-methyl-1H-1,2,4-triazole-3(4H)-thione-κ²S:S]-silver(I)-di-μ-thiocyanato-κ²S:N;κ²N:S]
;
_journal_coeditor_code           HB7066
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m265
_journal_page_last               m266
_journal_paper_doi               10.1107/S160053681300946X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ag2 (N C S)2 (C3 H5 N3 S)2]'
_chemical_formula_moiety         'C8 H10 Ag2 N8 S4'
_chemical_formula_sum            'C8 H10 Ag2 N8 S4'
_chemical_formula_weight         562.22
_chemical_name_systematic
catena-Poly[silver(I)-bis[μ-4-methyl-1H-1,2,4-triazole-3(4H)-thione-κ²S:S]-silver(I)-di-μ-thiocyanato-κ²S:N;κ²N:S]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.985(2)
_cell_angle_beta                 84.329(2)
_cell_angle_gamma                64.5080(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4842(6)
_cell_length_b                   7.5420(6)
_cell_length_c                   8.4262(7)
_cell_measurement_reflns_used    3160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.46
_cell_volume                     422.62(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'Frames, each covering 0.3 ° in ω'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5887
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2083
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+0.3652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                1904
_reflns_number_total             2083
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb7066.cif
_cod_data_source_block           I
_cod_database_code               2237858
_cod_database_fobs_code          2237858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ag Ag1 0.43439(4) 0.06942(4) 0.18148(3) 0.06373(11) Uani d . 1 1
S S1 0.45768(10) 0.28186(11) -0.08435(10) 0.04902(17) Uani d . 1 1
N N1 0.8089(4) 0.2218(4) 0.0367(3) 0.0471(5) Uani d D 1 1
H H1 0.784(5) 0.168(5) 0.130(3) 0.057 Uiso d D 1 1
N N2 0.9737(4) 0.2569(4) -0.0040(3) 0.0580(7) Uani d . 1 1
N N3 0.7724(3) 0.3598(3) -0.2066(3) 0.0443(5) Uani d . 1 1
C C1 0.6839(4) 0.2840(4) -0.0829(3) 0.0399(5) Uani d . 1 1
C C2 0.9452(4) 0.3410(5) -0.1505(4) 0.0548(7) Uani d . 1 1
H H2 1.0329 0.3844 -0.2120 0.066 Uiso calc R 1 1
C C3 0.6939(6) 0.4444(6) -0.3672(4) 0.0614(8) Uani d . 1 1
H H3A 0.6677 0.3493 -0.4116 0.092 Uiso calc R 1 1
H H3B 0.7889 0.4779 -0.4352 0.092 Uiso calc R 1 1
H H3C 0.5733 0.5619 -0.3608 0.092 Uiso calc R 1 1
S S2 0.13129(11) 0.14847(14) 0.36025(10) 0.0576(2) Uani d . 1 1
C C4 0.2341(4) 0.0469(5) 0.5367(4) 0.0479(6) Uani d . 1 1
N N4 0.3024(4) -0.0245(5) 0.6610(3) 0.0661(8) Uani d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N4 Ag1 S2 2_656 . 107.73(7)
N4 Ag1 S1 2_656 . 106.91(7)
S2 Ag1 S1 . . 124.52(3)
N4 Ag1 S1 2_656 2_655 104.55(9)
S2 Ag1 S1 . 2_655 110.41(3)
S1 Ag1 S1 . 2_655 101.00(2)
N4 Ag1 Ag1 2_656 2_655 115.17(8)
S2 Ag1 Ag1 . 2_655 135.70(2)
S1 Ag1 Ag1 . 2_655 52.010(19)
S1 Ag1 Ag1 2_655 2_655 48.991(18)
C1 S1 Ag1 . . 104.45(10)
C1 S1 Ag1 . 2_655 99.55(9)
Ag1 S1 Ag1 . 2_655 79.00(2)
C1 N1 N2 . . 113.0(2)
C1 N1 H1 . . 122(2)
N2 N1 H1 . . 125(2)
C2 N2 N1 . . 103.3(2)
C1 N3 C2 . . 106.7(2)
C1 N3 C3 . . 125.5(2)
C2 N3 C3 . . 127.7(3)
N1 C1 N3 . . 104.4(2)
N1 C1 S1 . . 129.2(2)
N3 C1 S1 . . 126.3(2)
N2 C2 N3 . . 112.6(3)
N2 C2 H2 . . 123.7
N3 C2 H2 . . 123.7
N3 C3 H3A . . 109.5
N3 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
N3 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C4 S2 Ag1 . . 100.04(10)
N4 C4 S2 . . 178.6(3)
C4 N4 Ag1 . 2_656 142.0(2)
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
Ag1 N4 2_656 2.354(3) y
Ag1 S2 . 2.4987(8) y
Ag1 S1 . 2.5554(8) y
Ag1 S1 2_655 2.6688(8) y
Ag1 Ag1 2_655 3.3241(5) ?
S1 C1 . 1.701(3) ?
S1 Ag1 2_655 2.6688(8) ?
N1 C1 . 1.325(3) ?
N1 N2 . 1.369(3) ?
N1 H1 . 0.860(18) ?
N2 C2 . 1.278(4) ?
N3 C1 . 1.354(3) ?
N3 C2 . 1.363(4) ?
N3 C3 . 1.455(4) ?
C2 H2 . 0.9300 ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
S2 C4 . 1.646(3) ?
C4 N4 . 1.150(4) ?
N4 Ag1 2_656 2.354(3) ?
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 H1 N4 2_656 0.860(18) 2.101(19) 2.954(4) 171(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_site_symmetry_4
_geom_torsion
N4 Ag1 S1 C1 2_656 . 11.91(13)
S2 Ag1 S1 C1 . . 138.45(9)
S1 Ag1 S1 C1 2_655 . -97.15(9)
Ag1 Ag1 S1 C1 2_655 . -97.15(9)
N4 Ag1 S1 Ag1 2_656 2_655 109.06(9)
S2 Ag1 S1 Ag1 . 2_655 -124.40(3)
S1 Ag1 S1 Ag1 2_655 2_655 0.0
C1 N1 N2 C2 . . -0.2(4)
N2 N1 C1 N3 . . 0.9(3)
N2 N1 C1 S1 . . -176.7(2)
C2 N3 C1 N1 . . -1.2(3)
C3 N3 C1 N1 . . 178.9(3)
C2 N3 C1 S1 . . 176.4(2)
C3 N3 C1 S1 . . -3.5(4)
Ag1 S1 C1 N1 . . -10.7(3)
Ag1 S1 C1 N1 2_655 . -91.7(3)
Ag1 S1 C1 N3 . . 172.3(2)
Ag1 S1 C1 N3 2_655 . 91.3(2)
N1 N2 C2 N3 . . -0.6(4)
C1 N3 C2 N2 . . 1.2(4)
C3 N3 C2 N2 . . -178.9(3)
N4 Ag1 S2 C4 2_656 . -24.14(14)
S1 Ag1 S2 C4 . . -150.33(11)
S1 Ag1 S2 C4 2_655 . 89.46(11)
Ag1 Ag1 S2 C4 2_655 . 141.07(11)
