#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:45:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179261 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318140.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_4318140
loop_
_publ_author_name
'Xian-He Bu'
'Wei Chen'
'Wen-Feng Hou'
'Miao Du'
'Ruo-Hua Zhang'
'Francois Brisse'
_publ_section_title
;
 Controlling the Framework Formation of Silver(I) Coordination Polymers
 with 1,4-Bis(phenylthio)butane by Varying the Solvents, Metal-to-Ligand
 Ratio, and Counteranions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3477
_journal_page_last               3482
_journal_paper_doi               10.1021/ic0113045
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C24 H27 Ag Cl O4 S3'
_chemical_formula_weight         618.96
_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                93.931(2)
_cell_angle_beta                 92.689(2)
_cell_angle_gamma                112.9810(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0253(9)
_cell_length_b                   11.3455(9)
_cell_length_c                   11.5231(9)
_cell_measurement_temperature    298(2)
_cell_volume                     1319.61(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5537
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.6747
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_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)+(0.0428P)²+0.6592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                4213
_reflns_number_total             4632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0113045_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318140
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 0.42446(2) 0.61644(2) 0.059221(17) 0.05861(9) Uani 1 1 d . . .
S1 S 0.40790(6) 0.45070(6) 0.20395(5) 0.04566(15) Uani 1 1 d . . .
S2 S 0.27964(6) 0.48827(6) -0.11713(5) 0.04396(14) Uani 1 1 d . . .
S3 S 0.64910(7) 0.79381(6) 0.08027(6) 0.05184(16) Uani 1 1 d . . .
C1 C 0.4685(3) 0.5425(2) 0.3457(2) 0.0480(6) Uani 1 1 d . . .
H1A H 0.5585 0.6039 0.3414 0.058 Uiso 1 1 calc R . .
H1B H 0.4148 0.5906 0.3638 0.058 Uiso 1 1 calc R . .
C2 C 0.4661(3) 0.4587(2) 0.4436(2) 0.0462(5) Uani 1 1 d . . .
H2A H 0.5107 0.4027 0.4220 0.055 Uiso 1 1 calc R . .
H2B H 0.3752 0.4051 0.4556 0.055 Uiso 1 1 calc R . .
C3 C 0.2423(2) 0.3491(2) 0.2259(2) 0.0444(5) Uani 1 1 d . . .
C4 C 0.2093(3) 0.2184(3) 0.2155(3) 0.0723(9) Uani 1 1 d . . .
H4A H 0.2730 0.1862 0.1990 0.087 Uiso 1 1 calc R . .
C5 C 0.0808(4) 0.1348(3) 0.2298(4) 0.0949(12) Uani 1 1 d . . .
H5A H 0.0577 0.0464 0.2207 0.114 Uiso 1 1 calc R . .
C6 C -0.0113(3) 0.1822(4) 0.2571(4) 0.0871(11) Uani 1 1 d . . .
H6A H -0.0972 0.1263 0.2674 0.105 Uiso 1 1 calc R . .
C7 C 0.0225(3) 0.3120(4) 0.2692(3) 0.0749(9) Uani 1 1 d . . .
H7A H -0.0408 0.3437 0.2885 0.090 Uiso 1 1 calc R . .
C8 C 0.1492(3) 0.3970(3) 0.2534(3) 0.0579(7) Uani 1 1 d . . .
H8A H 0.1711 0.4853 0.2612 0.069 Uiso 1 1 calc R . .
C9 C 0.1105(2) 0.4266(3) -0.0753(2) 0.0528(6) Uani 1 1 d . . .
H9A H 0.0510 0.3865 -0.1444 0.063 Uiso 1 1 calc R . .
H9B H 0.0998 0.3607 -0.0226 0.063 Uiso 1 1 calc R . .
C10 C 0.0717(2) 0.5286(3) -0.0167(2) 0.0532(6) Uani 1 1 d . . .
H10A H 0.0815 0.5945 -0.0691 0.064 Uiso 1 1 calc R . .
H10B H 0.1304 0.5687 0.0529 0.064 Uiso 1 1 calc R . .
C11 C 0.2735(2) 0.5768(2) -0.2383(2) 0.0444(5) Uani 1 1 d . . .
C12 C 0.3508(3) 0.7063(3) -0.2349(3) 0.0606(7) Uani 1 1 d . . .
H12A H 0.4024 0.7498 -0.1670 0.073 Uiso 1 1 calc R . .
C13 C 0.3521(4) 0.7723(4) -0.3320(3) 0.0794(10) Uani 1 1 d . . .
H13A H 0.4045 0.8597 -0.3291 0.095 Uiso 1 1 calc R . .
C14 C 0.2767(4) 0.7092(5) -0.4319(3) 0.0872(11) Uani 1 1 d . . .
H14A H 0.2769 0.7539 -0.4966 0.105 Uiso 1 1 calc R . .
C15 C 0.2012(4) 0.5808(5) -0.4370(3) 0.0825(11) Uani 1 1 d . . .
H15A H 0.1504 0.5385 -0.5056 0.099 Uiso 1 1 calc R . .
C16 C 0.1989(3) 0.5115(3) -0.3400(2) 0.0621(7) Uani 1 1 d . . .
H16A H 0.1483 0.4235 -0.3441 0.075 Uiso 1 1 calc R . .
C17 C 0.6345(3) 0.9341(3) 0.0218(3) 0.0668(8) Uani 1 1 d . . .
H17A H 0.7069 1.0105 0.0580 0.080 Uiso 1 1 calc R . .
H17B H 0.6460 0.9292 -0.0611 0.080 Uiso 1 1 calc R . .
C18 C 0.5089(3) 0.9514(3) 0.0375(3) 0.0591(7) Uani 1 1 d . . .
H18A H 0.5074 0.9788 0.1188 0.071 Uiso 1 1 calc R . .
H18B H 0.4352 0.8692 0.0187 0.071 Uiso 1 1 calc R . .
C19 C 0.6967(3) 0.8392(2) 0.2329(2) 0.0486(6) Uani 1 1 d . . .
C20 C 0.8143(3) 0.8351(3) 0.2758(3) 0.0618(7) Uani 1 1 d . . .
H20A H 0.8669 0.8123 0.2258 0.074 Uiso 1 1 calc R . .
C21 C 0.8530(4) 0.8656(3) 0.3944(4) 0.0842(11) Uani 1 1 d . . .
H21A H 0.9311 0.8620 0.4247 0.101 Uiso 1 1 calc R . .
C22 C 0.7738(5) 0.9013(4) 0.4669(3) 0.0895(12) Uani 1 1 d . . .
H22A H 0.7997 0.9229 0.5461 0.107 Uiso 1 1 calc R . .
C23 C 0.6590(4) 0.9050(3) 0.4235(3) 0.0775(9) Uani 1 1 d . . .
H23A H 0.6074 0.9299 0.4732 0.093 Uiso 1 1 calc R . .
C24 C 0.6177(3) 0.8725(3) 0.3070(3) 0.0619(7) Uani 1 1 d . . .
H24A H 0.5376 0.8730 0.2784 0.074 Uiso 1 1 calc R . .
Cl1 Cl 0.22728(7) 0.82091(8) 0.24435(7) 0.06643(19) Uani 1 1 d . . .
O1 O 0.1756(3) 0.8442(3) 0.1378(3) 0.1177(11) Uani 1 1 d . . .
O2 O 0.3253(3) 0.9352(3) 0.3006(3) 0.1184(12) Uani 1 1 d . . .
O3 O 0.2869(3) 0.7317(3) 0.2194(3) 0.1040(9) Uani 1 1 d . . .
O4 O 0.1229(3) 0.7663(4) 0.3144(3) 0.1368(14) 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'
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'
Cl Cl 0.1484 0.1585 '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
S3 Ag1 S2 131.66(2) . . ?
S3 Ag1 S1 110.74(2) . . ?
S2 Ag1 S1 104.72(2) . . ?
C3 S1 C1 102.85(11) . . ?
C3 S1 Ag1 113.42(8) . . ?
C1 S1 Ag1 105.71(8) . . ?
C11 S2 C9 103.47(12) . . ?
C11 S2 Ag1 115.97(9) . . ?
C9 S2 Ag1 106.95(9) . . ?
C19 S3 C17 105.60(14) . . ?
C19 S3 Ag1 108.12(8) . . ?
C17 S3 Ag1 107.53(11) . . ?
C2 C1 S1 113.11(18) . . ?
C1 C2 C2 110.7(3) . 2_666 ?
C8 C3 C4 120.2(3) . . ?
C8 C3 S1 122.3(2) . . ?
C4 C3 S1 117.5(2) . . ?
C3 C4 C5 119.8(3) . . ?
C6 C5 C4 120.0(3) . . ?
C5 C6 C7 119.9(3) . . ?
C6 C7 C8 121.1(3) . . ?
C3 C8 C7 118.9(3) . . ?
C10 C9 S2 113.64(18) . . ?
C9 C10 C10 111.5(3) . 2_565 ?
C12 C11 C16 119.9(3) . . ?
C12 C11 S2 120.82(19) . . ?
C16 C11 S2 119.1(2) . . ?
C11 C12 C13 120.4(3) . . ?
C14 C13 C12 120.1(4) . . ?
C15 C14 C13 120.1(3) . . ?
C14 C15 C16 120.9(3) . . ?
C11 C16 C15 118.6(3) . . ?
C18 C17 S3 116.9(2) . . ?
C17 C18 C18 113.2(3) . 2_675 ?
C24 C19 C20 120.6(3) . . ?
C24 C19 S3 121.9(2) . . ?
C20 C19 S3 117.5(2) . . ?
C19 C20 C21 119.4(3) . . ?
C22 C21 C20 119.2(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C24 120.9(4) . . ?
C23 C24 C19 119.2(3) . . ?
O4 Cl1 O2 111.7(2) . . ?
O4 Cl1 O1 108.5(2) . . ?
O2 Cl1 O1 111.0(2) . . ?
O4 Cl1 O3 109.1(2) . . ?
O2 Cl1 O3 108.16(18) . . ?
O1 Cl1 O3 108.3(2) . . ?
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 S3 2.4955(7) . ?
Ag1 S2 2.5042(6) . ?
Ag1 S1 2.5576(6) . ?
S1 C3 1.780(2) . ?
S1 C1 1.822(3) . ?
S2 C11 1.789(2) . ?
S2 C9 1.819(2) . ?
S3 C19 1.793(3) . ?
S3 C17 1.830(3) . ?
C1 C2 1.519(3) . ?
C2 C2 1.525(5) 2_666 ?
C3 C8 1.375(4) . ?
C3 C4 1.377(4) . ?
C4 C5 1.388(5) . ?
C5 C6 1.362(5) . ?
C6 C7 1.365(5) . ?
C7 C8 1.382(4) . ?
C9 C10 1.511(4) . ?
C10 C10 1.536(5) 2_565 ?
C11 C12 1.378(4) . ?
C11 C16 1.383(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.364(6) . ?
C14 C15 1.362(6) . ?
C15 C16 1.406(5) . ?
C17 C18 1.490(4) . ?
C18 C18 1.513(5) 2_675 ?
C19 C24 1.384(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.390(5) . ?
C21 C22 1.387(6) . ?
C22 C23 1.357(6) . ?
C23 C24 1.374(5) . ?
Cl1 O4 1.400(3) . ?
Cl1 O2 1.412(3) . ?
Cl1 O1 1.413(3) . ?
Cl1 O3 1.427(3) . ?
