#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:34:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179507 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340402.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_4340402
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            'C32 H26 Ag4 N8 O14 S4'
_chemical_formula_weight         1306.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   14.486(5)
_cell_length_b                   21.824(5)
_cell_length_c                   24.041(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7600(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10122
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  0.280
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.938
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0868P)²+8.9448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                1353
_reflns_number_total             1847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050984zsi20050616_040803.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Fddd
_cod_database_code               4340402
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
C1 C 0.5704(2) -0.12591(14) 0.42505(11) 0.0334(6) Uani 1 1 d .
C2 C 0.4739(2) -0.12544(13) 0.42633(11) 0.0325(6) Uani 1 1 d .
C3 C 0.4208(2) -0.12525(14) 0.47710(11) 0.0382(7) Uani 1 1 d .
H3 H 0.4519 -0.1255 0.5110 0.046 Uiso 1 1 calc R
C4 C 0.4248(3) -0.1250 0.3750 0.0302(8) Uani 1 2 d S
C5 C 0.6186(2) -0.1250 0.3750 0.0295(11) Uani 1 2 d S
H5 H 0.6828 -0.1250 0.3750 0.035 Uiso 1 2 calc SR
C6 C 0.5757(3) 0.02444(17) 0.41722(14) 0.0370(8) Uani 1 1 d .
H6 H 0.5447 0.0180 0.4506 0.044 Uiso 1 1 calc R
C7 C 0.6701(2) 0.02388(16) 0.41696(14) 0.0359(8) Uani 1 1 d .
H7 H 0.7012 0.0164 0.4501 0.043 Uiso 1 1 calc R
C8 C 0.5753(3) 0.03973(17) 0.32375(15) 0.0427(9) Uani 1 1 d .
H8 H 0.5442 0.0438 0.2901 0.051 Uiso 1 1 calc R
C9 C 0.6705(3) 0.03972(17) 0.32402(15) 0.0440(9) Uani 1 1 d .
H9 H 0.7017 0.0441 0.2904 0.053 Uiso 1 1 calc R
N1 N 0.5265(3) 0.03400(13) 0.37090(11) 0.0322(7) Uani 1 1 d .
N2 N 0.7194(3) 0.03366(13) 0.37066(11) 0.0340(7) Uani 1 1 d .
O1 O 0.60976(18) -0.18085(14) 0.51805(12) 0.0554(7) Uani 1 1 d .
O2 O 0.61155(17) -0.07026(14) 0.51767(11) 0.0502(7) Uani 1 1 d .
O3 O 0.73085(16) -0.12685(12) 0.47184(9) 0.0635(8) Uani 1 1 d .
S1 S 0.63411(5) -0.12631(3) 0.48868(4) 0.0326(3) Uani 1 1 d .
Ag1 Ag 0.3750 0.04092(2) 0.3750 0.0444(2) Uani 1 2 d S
Ag2 Ag 0.8750 0.03301(2) 0.3750 0.0450(2) Uani 1 2 d S
OW O 0.8771(5) -0.0701(4) 0.3303(4) 0.104(3) Uani 0.50 1 d PD
H12 H 0.823(6) -0.095(5) 0.324(5) 0.156 Uiso 0.50 1 d PD
H11 H 0.917(7) -0.104(4) 0.339(5) 0.156 Uiso 0.50 1 d PD
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_1
_geom_angle_site_symmetry_3
C5 C1 C2 121.4(3) . .
C5 C1 S1 118.8(2) . .
C2 C1 S1 119.8(2) . .
C1 C2 C4 118.7(3) . .
C1 C2 C3 123.5(3) . .
C4 C2 C3 117.8(3) . .
C3 C3 C2 122.22(16) 14_545 .
C3 C3 H3 118.9 14_545 .
C2 C3 H3 118.9 . .
C2 C4 C2 120.1(4) . 7_545
C2 C4 C4 119.97(18) . 14_545
C2 C4 C4 119.97(18) 7_545 14_545
C1 C5 C1 119.8(3) 7_545 .
C1 C5 H5 120.1 7_545 .
C1 C5 H5 120.1 . .
N1 C6 C7 122.0(3) . .
N1 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
N2 C7 C6 122.4(3) . .
N2 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
N1 C8 C9 121.5(3) . .
N1 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
N2 C9 C8 122.4(3) . .
N2 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C6 N1 C8 116.0(4) . .
C6 N1 Ag1 120.2(2) . .
C8 N1 Ag1 123.8(3) . .
C9 N2 C7 115.5(4) . .
C9 N2 Ag2 124.8(3) . .
C7 N2 Ag2 119.5(2) . .
O1 S1 O2 114.3(2) . .
O1 S1 O3 111.57(17) . .
O2 S1 O3 110.98(15) . .
O1 S1 C1 107.44(15) . .
O2 S1 C1 106.98(15) . .
O3 S1 C1 104.99(14) . .
N1 Ag1 N1 172.14(14) 12 .
N2 Ag2 N2 179.27(14) 12_655 .
N2 Ag2 OW 89.89(17) 12_655 12_655
N2 Ag2 OW 90.76(17) . 12_655
N2 Ag2 OW 90.76(17) 12_655 .
N2 Ag2 OW 89.89(17) . .
OW Ag2 OW 51.0(5) 12_655 .
Ag2 OW H12 125(8) . .
Ag2 OW H11 128(8) . .
H12 OW H11 94(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.391(3) .
C1 C2 1.398(4) .
C1 S1 1.787(3) .
C2 C4 1.424(3) .
C2 C3 1.443(4) .
C3 C3 1.328(6) 14_545
C3 H3 0.9300 .
C4 C2 1.424(3) 7_545
C4 C4 1.443(8) 14_545
C5 C1 1.391(3) 7_545
C5 H5 0.9300 .
C6 N1 1.338(4) .
C6 C7 1.369(6) .
C6 H6 0.9300 .
C7 N2 1.339(4) .
C7 H7 0.9300 .
C8 N1 1.341(4) .
C8 C9 1.379(7) .
C8 H8 0.9300 .
C9 N2 1.333(5) .
C9 H9 0.9300 .
N1 Ag1 2.202(4) .
N2 Ag2 2.256(4) .
O1 S1 1.428(3) .
O2 S1 1.445(3) .
O3 S1 1.459(2) .
Ag1 N1 2.202(4) 12
Ag2 N2 2.256(4) 12_655
Ag2 OW 2.494(7) 12_655
Ag2 OW 2.494(7) .
OW H12 0.97(2) .
OW H11 0.97(2) .
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
OW H12 O3 0.97(2) 1.84(7) 2.721(7) 150(11) 7_545
OW H11 O3 0.97(2) 2.13(11) 2.709(7) 117(9) 12_655
OW H11 OW 0.97(2) 2.61(10) 3.22(2) 121(9) 7_545
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_4
C5 C1 C2 C4 1.0(4) .
S1 C1 C2 C4 179.86(17) .
C5 C1 C2 C3 -178.9(2) .
S1 C1 C2 C3 0.0(4) .
C1 C2 C3 C3 179.9(4) 14_545
C4 C2 C3 C3 0.1(5) 14_545
C1 C2 C4 C2 -0.49(19) 7_545
C3 C2 C4 C2 179.4(3) 7_545
C1 C2 C4 C4 179.51(19) 14_545
C3 C2 C4 C4 -0.6(3) 14_545
C2 C1 C5 C1 -0.5(2) 7_545
S1 C1 C5 C1 -179.4(2) 7_545
N1 C6 C7 N2 1.0(5) .
N1 C8 C9 N2 0.5(6) .
C7 C6 N1 C8 3.4(5) .
C7 C6 N1 Ag1 -175.6(3) .
C9 C8 N1 C6 -4.1(5) .
C9 C8 N1 Ag1 174.9(3) .
C8 C9 N2 C7 3.9(5) .
C8 C9 N2 Ag2 179.9(3) .
C6 C7 N2 C9 -4.6(5) .
C6 C7 N2 Ag2 179.2(3) .
C5 C1 S1 O1 -120.1(2) .
C2 C1 S1 O1 61.0(3) .
C5 C1 S1 O2 116.8(2) .
C2 C1 S1 O2 -62.1(3) .
C5 C1 S1 O3 -1.2(2) .
C2 C1 S1 O3 179.9(2) .
C6 N1 Ag1 N1 -81.9(2) 12
C8 N1 Ag1 N1 99.1(3) 12
C9 N2 Ag2 N2 83.3(3) 12_655
C7 N2 Ag2 N2 -100.8(2) 12_655
C9 N2 Ag2 OW -122.2(4) 12_655
C7 N2 Ag2 OW 53.7(3) 12_655
C9 N2 Ag2 OW -71.2(3) .
C7 N2 Ag2 OW 104.7(3) .
