#------------------------------------------------------------------------------
#$Date: 2018-10-05 14:19:55 +0200 (vie 05 de oct de 2018) $
#$Revision: 211332 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005421.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005421
loop_
_publ_author_name
'Beheshti, Azizolla'
'Clegg, William'
'Dale, Sophie H.'
'Hyvadi, Reza'
'Hussaini, Farzanh'
_publ_section_title
;
 Synthesis and characterization of mixed-metal complexes of Ag/Cu and
 W/Mo and a complex of Ag with heterocyclic thione ligands.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2949
_journal_page_last               2956
_journal_paper_doi               10.1039/b702129a
_journal_year                    2007
_chemical_formula_moiety         'C5 H10 Ag I N2 S'
_chemical_formula_sum            'C5 H10 Ag I N2 S'
_chemical_formula_weight         364.98
_chemical_name_systematic
;
?
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.035(1)
_cell_angle_beta                 107.816(1)
_cell_angle_gamma                90.096(1)
_cell_formula_units_Z            6
_cell_length_a                   8.6065(7)
_cell_length_b                   13.3546(11)
_cell_length_c                   13.7726(11)
_cell_measurement_reflns_used    10916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      2.50
_cell_volume                     1395.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10747
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.643
_exptl_absorpt_correction_T_max  0.173
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;calc w=1/[σ²(Fo²)+(0.0327P)²+9.6054P] where
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                5065
_reflns_number_total             5412
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b702129a.txt
_cod_data_source_block           ab53_compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               7005421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.42440(11) 0.47355(7) 0.57318(6) 0.0533(2) Uani 1 1 d . . .
Ag2 Ag 0.44915(7) 0.11203(5) 0.43730(5) 0.02994(16) Uani 1 1 d . . .
Ag3 Ag 0.66759(8) 0.69779(5) 0.77504(5) 0.03602(17) Uani 1 1 d . . .
I1 I 0.33809(6) 0.62814(4) 0.73285(4) 0.03346(15) Uani 1 1 d . . .
I2 I 0.73577(6) 0.00485(4) 0.48596(4) 0.02662(14) Uani 1 1 d . . .
I3 I 0.87175(6) 0.70222(4) 0.97716(4) 0.03135(15) Uani 1 1 d . . .
S1 S 0.2173(3) 0.40776(17) 0.38226(17) 0.0373(5) Uani 1 1 d . . .
C1 C 0.1102(9) 0.5137(6) 0.3612(6) 0.0274(15) Uani 1 1 d . . .
N1 N 0.0652(8) 0.5159(5) 0.2608(5) 0.0281(13) Uani 1 1 d D . .
H1 H 0.109(10) 0.488(7) 0.208(5) 0.034 Uiso 1 1 d D . .
C2 C -0.0617(10) 0.5705(7) 0.2098(7) 0.0339(17) Uani 1 1 d . . .
H2A H -0.1702 0.5333 0.1966 0.041 Uiso 1 1 calc R . .
H2B H -0.0534 0.5614 0.1371 0.041 Uiso 1 1 calc R . .
C3 C -0.0578(10) 0.6906(7) 0.2739(7) 0.0338(17) Uani 1 1 d . . .
H3A H 0.0533 0.7280 0.2935 0.041 Uiso 1 1 calc R . .
H3B H -0.1371 0.7211 0.2263 0.041 Uiso 1 1 calc R . .
C4 C -0.0999(11) 0.7123(7) 0.3780(7) 0.0364(18) Uani 1 1 d . . .
H4A H -0.1992 0.6632 0.3609 0.044 Uiso 1 1 calc R . .
H4B H -0.1258 0.7875 0.4051 0.044 Uiso 1 1 calc R . .
C5 C 0.0392(11) 0.6963(7) 0.4678(7) 0.0349(18) Uani 1 1 d . . .
H5A H 0.1396 0.7421 0.4804 0.042 Uiso 1 1 calc R . .
H5B H 0.0116 0.7229 0.5367 0.042 Uiso 1 1 calc R . .
N2 N 0.0779(8) 0.5850(5) 0.4470(5) 0.0295(14) Uani 1 1 d D . .
H2 H 0.096(11) 0.556(6) 0.497(5) 0.035 Uiso 1 1 d D . .
S2 S 0.5477(2) 0.30710(15) 0.57752(16) 0.0297(4) Uani 1 1 d . . .
C6 C 0.5937(9) 0.3049(6) 0.7083(6) 0.0250(15) Uani 1 1 d . . .
N3 N 0.5896(9) 0.3918(5) 0.7911(5) 0.0320(14) Uani 1 1 d D . .
H3 H 0.548(11) 0.447(5) 0.776(7) 0.038 Uiso 1 1 d D . .
C7 C 0.6629(12) 0.4095(7) 0.9073(7) 0.0385(19) Uani 1 1 d . . .
H7A H 0.6723 0.4875 0.9518 0.046 Uiso 1 1 calc R . .
H7B H 0.7754 0.3883 0.9202 0.046 Uiso 1 1 calc R . .
C8 C 0.5655(14) 0.3468(7) 0.9453(8) 0.049(2) Uani 1 1 d . . .
H8A H 0.4633 0.3795 0.9490 0.058 Uiso 1 1 calc R . .
H8B H 0.6304 0.3524 1.0204 0.058 Uiso 1 1 calc R . .
C9 C 0.5207(12) 0.2278(7) 0.8696(8) 0.044(2) Uani 1 1 d . . .
H9A H 0.5069 0.1853 0.9130 0.053 Uiso 1 1 calc R . .
H9B H 0.4136 0.2188 0.8118 0.053 Uiso 1 1 calc R . .
C10 C 0.6471(11) 0.1823(6) 0.8149(7) 0.0384(19) Uani 1 1 d . . .
H10A H 0.7583 0.2065 0.8706 0.046 Uiso 1 1 calc R . .
H10B H 0.6289 0.1024 0.7871 0.046 Uiso 1 1 calc R . .
N4 N 0.6405(9) 0.2157(5) 0.7231(5) 0.0342(15) Uani 1 1 d D . .
H4 H 0.658(11) 0.169(6) 0.665(5) 0.041 Uiso 1 1 d D . .
S3 S 0.3208(2) 0.11590(15) 0.24783(15) 0.0256(4) Uani 1 1 d . . .
C11 C 0.1096(9) 0.0852(6) 0.2119(6) 0.0238(14) Uani 1 1 d . . .
N5 N 0.0144(8) 0.0904(6) 0.1177(5) 0.0304(14) Uani 1 1 d D . .
H5 H 0.072(9) 0.113(7) 0.085(7) 0.036 Uiso 1 1 d D . .
C12 C -0.1489(10) 0.1294(8) 0.0999(8) 0.043(2) Uani 1 1 d . . .
H12A H -0.1820 0.1393 0.0288 0.051 Uiso 1 1 calc R . .
H12B H -0.1381 0.2012 0.1587 0.051 Uiso 1 1 calc R . .
C13 C -0.2865(10) 0.0562(8) 0.0988(7) 0.042(2) Uani 1 1 d . . .
H13A H -0.3920 0.0853 0.0778 0.050 Uiso 1 1 calc R . .
H13B H -0.2956 -0.0167 0.0420 0.050 Uiso 1 1 calc R . .
C14 C -0.2595(10) 0.0462(7) 0.2072(7) 0.0389(19) Uani 1 1 d . . .
H14A H -0.3589 0.0056 0.2034 0.047 Uiso 1 1 calc R . .
H14B H -0.2447 0.1194 0.2646 0.047 Uiso 1 1 calc R . .
C15 C -0.1129(10) -0.0098(7) 0.2406(7) 0.0345(18) Uani 1 1 d . . .
H15A H -0.1184 -0.0297 0.3022 0.041 Uiso 1 1 calc R . .
H15B H -0.1181 -0.0774 0.1779 0.041 Uiso 1 1 calc R . .
N6 N 0.0472(7) 0.0569(6) 0.2751(6) 0.0308(14) Uani 1 1 d D . .
H6 H 0.113(9) 0.061(7) 0.340(3) 0.037 Uiso 1 1 d D . .
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'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 Ag1 I1 122.40(4) 2_666 . ?
Ag1 Ag1 S1 71.79(6) 2_666 . ?
Ag1 Ag1 S2 100.14(6) 2_666 . ?
I1 Ag1 S1 116.23(6) . . ?
I1 Ag1 S2 129.04(5) . . ?
S1 Ag1 S2 101.97(7) . . ?
I2 Ag2 I2 93.69(2) . 2_656 ?
I2 Ag2 S2 102.63(5) . . ?
I2 Ag2 S2 110.60(5) 2_656 . ?
I2 Ag2 S3 120.74(5) . . ?
I2 Ag2 S3 118.60(5) 2_656 . ?
S2 Ag2 S3 108.91(6) . . ?
I1 Ag3 I3 112.54(3) . . ?
I1 Ag3 S1 113.98(6) . 2_666 ?
I1 Ag3 S3 107.80(5) . 2_666 ?
I3 Ag3 S1 110.99(5) . 2_666 ?
I3 Ag3 S3 113.91(5) . 2_666 ?
S1 Ag3 S3 96.66(6) 2_666 2_666 ?
Ag1 I1 Ag3 75.88(3) . . ?
Ag2 I2 Ag2 86.31(2) . 2_656 ?
Ag1 S1 Ag3 114.99(9) . 2_666 ?
Ag1 S1 C1 110.0(3) . . ?
Ag3 S1 C1 113.9(3) 2_666 . ?
S1 C1 N1 117.7(5) . . ?
S1 C1 N2 117.3(6) . . ?
N1 C1 N2 125.0(7) . . ?
C1 N1 C2 129.9(6) . . ?
N1 C2 C3 116.6(7) . . ?
C2 C3 C4 112.6(7) . . ?
C3 C4 C5 112.3(7) . . ?
C4 C5 N2 116.2(7) . . ?
C1 N2 C5 130.3(6) . . ?
Ag1 S2 Ag2 128.15(8) . . ?
Ag1 S2 C6 109.6(3) . . ?
Ag2 S2 C6 107.9(2) . . ?
S2 C6 N3 120.2(6) . . ?
S2 C6 N4 118.4(6) . . ?
N3 C6 N4 121.3(7) . . ?
C6 N3 C7 125.4(7) . . ?
N3 C7 C8 113.1(8) . . ?
C7 C8 C9 112.8(7) . . ?
C8 C9 C10 113.8(8) . . ?
C9 C10 N4 113.1(7) . . ?
C6 N4 C10 129.1(7) . . ?
Ag2 S3 Ag3 118.46(7) . 2_666 ?
Ag2 S3 C11 107.0(2) . . ?
Ag3 S3 C11 100.1(2) 2_666 . ?
S3 C11 N5 117.8(5) . . ?
S3 C11 N6 120.8(6) . . ?
N5 C11 N6 121.4(7) . . ?
C11 N5 C12 125.2(7) . . ?
N5 C12 C13 115.7(8) . . ?
C12 C13 C14 113.1(7) . . ?
C13 C14 C15 113.4(7) . . ?
C14 C15 N6 113.6(7) . . ?
C11 N6 C15 126.8(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 2.9800(15) 2_666 ?
Ag1 I1 2.7194(9) . ?
Ag1 S1 2.516(2) . ?
Ag1 S2 2.477(2) . ?
Ag2 I2 2.8761(8) . ?
Ag2 I2 2.8796(7) 2_656 ?
Ag2 S2 2.572(2) . ?
Ag2 S3 2.5231(19) . ?
Ag3 I1 2.7999(8) . ?
Ag3 I3 2.7799(8) . ?
Ag3 S1 2.605(2) 2_666 ?
Ag3 S3 2.6230(19) 2_666 ?
S1 C1 1.752(8) . ?
C1 N1 1.329(10) . ?
C1 N2 1.332(10) . ?
N1 C2 1.455(10) . ?
C2 C3 1.523(11) . ?
C3 C4 1.513(11) . ?
C4 C5 1.514(11) . ?
C5 N2 1.469(10) . ?
S2 C6 1.734(8) . ?
C6 N3 1.313(10) . ?
C6 N4 1.321(10) . ?
N3 C7 1.458(11) . ?
C7 C8 1.503(12) . ?
C8 C9 1.524(13) . ?
C9 C10 1.515(13) . ?
C10 N4 1.470(11) . ?
S3 C11 1.737(7) . ?
C11 N5 1.332(10) . ?
C11 N6 1.307(9) . ?
N5 C12 1.480(10) . ?
C12 C13 1.527(12) . ?
C13 C14 1.494(13) . ?
C14 C15 1.503(12) . ?
C15 N6 1.486(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 I3 0.880(5) 2.94(5) 3.709(6) 148(7) 2_666
N2 H2 I1 0.880(5) 3.07(7) 3.718(7) 132(7) .
N3 H3 I1 0.880(5) 3.14(2) 4.008(7) 168(8) .
N4 H4 I2 0.880(5) 2.908(13) 3.784(7) 174(8) .
N5 H5 I3 0.880(5) 2.97(6) 3.703(7) 141(7) 2_666
N6 H6 I2 0.880(5) 2.80(3) 3.632(7) 159(8) 2_656
