#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:34:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179507 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340401.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_4340401
loop_
_publ_author_name
'Li, Fang-Fang'
'Ma, Jian-Fang'
'Song, Shu-Yan'
'Yang, Jin'
'Liu, Ying-Ying'
'Su, Zhong-Min'
_publ_section_title
;
 Influence of neutral ligands on the structures of silver(I) sulfonates.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9374
_journal_page_last               9383
_journal_paper_doi               10.1021/ic050984z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C11 H11 Ag N2 O3 S'
_chemical_formula_weight         359.15
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.527(6)
_cell_angle_beta                 74.274(5)
_cell_angle_gamma                67.555(5)
_cell_formula_units_Z            2
_cell_length_a                   7.167(2)
_cell_length_b                   8.205(3)
_cell_length_c                   11.531(4)
_cell_measurement_temperature    293(2)
_cell_volume                     603.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0475
_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)+(0.0526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2004
_reflns_number_total             2673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050984zsi20050616_040803.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        603.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340401
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
Ag1 Ag 0.47528(6) 0.37343(6) 0.62700(4) 0.05225(19) Uani 1 1 d .
C1 C 0.2813(7) -0.0276(6) 0.7799(4) 0.0341(10) Uani 1 1 d .
C2 C 0.1224(8) 0.0783(7) 0.8663(4) 0.0397(11) Uani 1 1 d .
H2 H -0.0101 0.0745 0.8817 0.048 Uiso 1 1 calc R
C3 C 0.1582(9) 0.1919(7) 0.9315(4) 0.0476(13) Uani 1 1 d .
H3 H 0.0488 0.2644 0.9894 0.057 Uiso 1 1 calc R
C4 C 0.3551(9) 0.1978(7) 0.9108(4) 0.0417(12) Uani 1 1 d .
C5 C 0.5141(8) 0.0908(7) 0.8232(5) 0.0423(12) Uani 1 1 d .
H5 H 0.6465 0.0951 0.8073 0.051 Uiso 1 1 calc R
C6 C 0.4795(7) -0.0235(6) 0.7582(4) 0.0386(11) Uani 1 1 d .
H6 H 0.5887 -0.0967 0.7005 0.046 Uiso 1 1 calc R
C7 C 0.3962(11) 0.3203(8) 0.9816(5) 0.0634(17) Uani 1 1 d .
H7A H 0.5399 0.3081 0.9542 0.095 Uiso 1 1 calc R
H7B H 0.3659 0.2903 1.0657 0.095 Uiso 1 1 calc R
H7C H 0.3090 0.4400 0.9696 0.095 Uiso 1 1 calc R
C8 C -0.0077(7) 0.4792(6) 0.7001(4) 0.0369(11) Uani 1 1 d .
H8 H -0.0009 0.5576 0.7496 0.044 Uiso 1 1 calc R
C9 C -0.1998(7) 0.4742(6) 0.7029(4) 0.0355(10) Uani 1 1 d .
H9 H -0.3194 0.5489 0.7541 0.043 Uiso 1 1 calc R
C10 C -0.0411(7) 0.2559(7) 0.5639(4) 0.0375(11) Uani 1 1 d .
H10 H -0.0475 0.1757 0.5156 0.045 Uiso 1 1 calc R
C11 C 0.1515(7) 0.2595(6) 0.5616(4) 0.0357(10) Uani 1 1 d .
H11 H 0.2713 0.1807 0.5132 0.043 Uiso 1 1 calc R
N1 N 0.1678(6) 0.3745(5) 0.6281(3) 0.0332(8) Uani 1 1 d .
N2 N -0.2149(6) 0.3620(5) 0.6321(3) 0.0328(8) Uani 1 1 d .
O1 O 0.2959(6) -0.3454(5) 0.7705(4) 0.0590(10) Uani 1 1 d .
O2 O 0.0214(5) -0.1103(5) 0.7023(3) 0.0519(9) Uani 1 1 d .
O3 O 0.3767(6) -0.1965(6) 0.5831(3) 0.0640(12) Uani 1 1 d .
S1 S 0.23920(18) -0.18153(16) 0.70222(11) 0.0375(3) Uani 1 1 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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
N1 Ag1 N2 177.29(13) 1_655
C2 C1 C6 119.7(4) .
C2 C1 S1 120.3(3) .
C6 C1 S1 119.8(4) .
C1 C2 C3 120.3(5) .
C1 C2 H2 119.8 .
C3 C2 H2 119.8 .
C4 C3 C2 120.7(5) .
C4 C3 H3 119.7 .
C2 C3 H3 119.7 .
C5 C4 C3 118.6(4) .
C5 C4 C7 120.3(5) .
C3 C4 C7 121.2(5) .
C4 C5 C6 121.0(4) .
C4 C5 H5 119.5 .
C6 C5 H5 119.5 .
C1 C6 C5 119.7(4) .
C1 C6 H6 120.2 .
C5 C6 H6 120.2 .
C4 C7 H7A 109.5 .
C4 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C4 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
N1 C8 C9 121.7(4) .
N1 C8 H8 119.1 .
C9 C8 H8 119.1 .
N2 C9 C8 120.6(4) .
N2 C9 H9 119.7 .
C8 C9 H9 119.7 .
N2 C10 C11 122.1(4) .
N2 C10 H10 118.9 .
C11 C10 H10 118.9 .
N1 C11 C10 121.0(4) .
N1 C11 H11 119.5 .
C10 C11 H11 119.5 .
C8 N1 C11 117.1(4) .
C8 N1 Ag1 122.3(3) .
C11 N1 Ag1 120.4(3) .
C10 N2 C9 117.4(4) .
C10 N2 Ag1 122.8(3) 1_455
C9 N2 Ag1 119.6(3) 1_455
O2 S1 O3 113.4(2) .
O2 S1 O1 112.7(2) .
O3 S1 O1 112.0(3) .
O2 S1 C1 106.6(2) .
O3 S1 C1 106.0(2) .
O1 S1 C1 105.4(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.197(3) .
Ag1 N2 2.203(4) 1_655
C1 C2 1.367(7) .
C1 C6 1.387(6) .
C1 S1 1.783(4) .
C2 C3 1.395(7) .
C2 H2 0.9300 .
C3 C4 1.385(7) .
C3 H3 0.9300 .
C4 C5 1.379(7) .
C4 C7 1.518(6) .
C5 C6 1.394(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N1 1.333(6) .
C8 C9 1.384(6) .
C8 H8 0.9300 .
C9 N2 1.350(5) .
C9 H9 0.9300 .
C10 N2 1.313(6) .
C10 C11 1.385(6) .
C10 H10 0.9300 .
C11 N1 1.337(6) .
C11 H11 0.9300 .
N2 Ag1 2.203(4) 1_455
O1 S1 1.453(4) .
O2 S1 1.442(3) .
O3 S1 1.444(4) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.8(7) . .
S1 C1 C2 C3 176.6(4) . .
C1 C2 C3 C4 -0.8(8) . .
C2 C3 C4 C5 0.9(8) . .
C2 C3 C4 C7 -179.7(5) . .
C3 C4 C5 C6 -1.2(8) . .
C7 C4 C5 C6 179.4(5) . .
C2 C1 C6 C5 -1.1(7) . .
S1 C1 C6 C5 -176.9(4) . .
C4 C5 C6 C1 1.3(8) . .
N1 C8 C9 N2 0.0(7) . .
N2 C10 C11 N1 -1.1(7) . .
C9 C8 N1 C11 -2.3(7) . .
C9 C8 N1 Ag1 -177.7(3) . .
C10 C11 N1 C8 2.9(7) . .
C10 C11 N1 Ag1 178.3(3) . .
N2 Ag1 N1 C8 93(3) 1_655 .
N2 Ag1 N1 C11 -82(3) 1_655 .
C11 C10 N2 C9 -1.3(7) . .
C11 C10 N2 Ag1 175.1(3) . 1_455
C8 C9 N2 C10 1.8(7) . .
C8 C9 N2 Ag1 -174.7(3) . 1_455
C2 C1 S1 O2 27.7(5) . .
C6 C1 S1 O2 -156.6(4) . .
C2 C1 S1 O3 148.8(4) . .
C6 C1 S1 O3 -35.5(5) . .
C2 C1 S1 O1 -92.3(4) . .
C6 C1 S1 O1 83.4(4) . .
