#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309832.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_4309832
loop_
_publ_author_name
'Mohamed Osman Awaleh'
'Antonella Badia'
'François Brisse'
_publ_contact_author_address
;
      Université de Montréal
      Département de Chimie
      C.P. 6128, Succ. Centre-ville
      Montréal, Québec
      Canada, H3C 3J7
;
_publ_contact_author_email       francois.brisse@umontreal.ca
_publ_contact_author_fax         '+1 514 343 7586'
_publ_contact_author_name        'Dr François Brisse'
_publ_contact_author_phone       '+1 514 343 2088'
_publ_section_title
;
Coordination Networks with Flexible Ligands Based on Silver(I) Salts:
Complexes of 1,3-Bis(phenylthio)propane with Silver(I) Salts of PF6-,
CF3COO-, CF3CF2COO-, CF3CF2CF2COO-,p-TsO-, and CF3SO3-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7833
_journal_page_last               7845
_journal_paper_doi               10.1021/ic050617n
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C8.50 H8 Ag F3 O3 S2'
_chemical_formula_sum            'C8.5 H8 Ag F3 O3 S2'
_chemical_formula_weight         387.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.0120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.9764(10)
_cell_length_b                   4.8104(2)
_cell_length_c                   20.3261(7)
_cell_measurement_reflns_used    4850
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      55.01
_cell_measurement_theta_min      3.49
_cell_volume                     2477.70(16)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9395
_diffrn_reflns_theta_full        55.03
_diffrn_reflns_theta_max         55.03
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        -0.40
_diffrn_standards_number         90
_exptl_absorpt_coefficient_mu    16.569
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0367
_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)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                1050
_reflns_number_total             1533
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic050617nsi20050421_105334.cif
_cod_data_source_block           Complex8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (35
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C8.50 H8 Ag F3 O3 S2'
_cod_database_code               4309832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.04503(2) 1.03182(10) 0.10379(3) 0.0451(2) Uani 1 1 d . . .
S1 S 0.09034(6) 1.0100(3) 0.24121(9) 0.0329(5) Uani 1 1 d . . .
S2 S 0.06070(6) 0.5240(3) -0.01592(9) 0.0302(4) Uani 1 1 d . . .
F1 F 0.14906(15) 0.8040(8) 0.0394(2) 0.0667(12) Uani 1 1 d . . .
F2 F 0.14483(17) 0.4560(9) -0.0295(3) 0.0763(15) Uani 1 1 d . . .
F3 F 0.10230(16) 0.8307(9) -0.0799(2) 0.0698(13) Uani 1 1 d . . .
O1 O 0.03604(16) 0.7719(8) -0.0060(2) 0.0352(11) Uani 1 1 d . . .
O2 O 0.02987(16) 0.3858(8) -0.0867(2) 0.0437(12) Uani 1 1 d . . .
O3 O 0.08529(16) 0.3517(8) 0.0500(2) 0.0386(12) Uani 1 1 d . . .
C11 C 0.1461(2) 0.7877(13) 0.2710(4) 0.0318(17) Uani 1 1 d . . .
C12 C 0.1518(3) 0.6219(14) 0.2191(4) 0.0402(18) Uani 1 1 d . . .
H12 H 0.1264 0.6281 0.1678 0.048 Uiso 1 1 calc R . .
C13 C 0.1952(3) 0.4480(14) 0.2438(5) 0.053(2) Uani 1 1 d . . .
H13 H 0.1991 0.3358 0.2091 0.064 Uiso 1 1 calc R . .
C14 C 0.2316(3) 0.4382(17) 0.3170(6) 0.065(2) Uani 1 1 d . . .
H14 H 0.2609 0.3197 0.3333 0.078 Uiso 1 1 calc R . .
C15 C 0.2257(3) 0.6036(19) 0.3683(5) 0.072(3) Uani 1 1 d . . .
H15 H 0.2511 0.5970 0.4195 0.086 Uiso 1 1 calc R . .
C16 C 0.1828(3) 0.7776(15) 0.3444(4) 0.051(2) Uani 1 1 d . . .
H16 H 0.1791 0.8898 0.3794 0.062 Uiso 1 1 calc R . .
C17 C 0.0460(2) 0.7922(12) 0.2589(3) 0.0340(18) Uani 1 1 d . . .
H17A H 0.0330 0.6376 0.2230 0.041 Uiso 1 1 calc R . .
H17B H 0.0648 0.7151 0.3099 0.041 Uiso 1 1 calc R . .
C18 C 0.0000 0.9725(16) 0.2500 0.035(2) Uani 1 2 d S . .
H18A H 0.0116 1.0921 0.2943 0.042 Uiso 0.50 1 calc PR . .
H18B H -0.0116 1.0921 0.2057 0.042 Uiso 0.50 1 calc PR . .
C C 0.1172(3) 0.6593(17) -0.0222(4) 0.0427(19) 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 AG1 S1 5_575 . . 136.55(10) y
O1 AG1 O1 5_575 . . 79.59(14) y
S1 AG1 O1 . . . 140.95(10) y
O1 AG1 O3 5_575 . 1_565 82.67(13) y
S1 AG1 O3 . . 1_565 115.01(11) y
O1 AG1 O3 . . 1_565 77.37(13) y
C11 S1 C17 . . . 101.3(3) y
C11 S1 AG1 . . . 108.1(2) y
C17 S1 AG1 . . . 102.1(2) y
O2 S2 O3 . . . 117.0(3) y
O2 S2 O1 . . . 114.2(2) y
O3 S2 O1 . . . 113.5(2) y
O2 S2 C . . . 103.8(3) y
O3 S2 C . . . 102.4(3) y
O1 S2 C . . . 103.6(3) y
S2 O1 AG1 . . 5_575 123.6(2) y
S2 O1 AG1 . . . 134.4(2) y
AG1 O1 AG1 5_575 . . 100.42(14) y
S2 O3 AG1 . . 1_545 129.9(2) y
C16 C11 C12 . . . 119.7(6) y
C16 C11 S1 . . . 119.8(6) y
C12 C11 S1 . . . 120.4(5) y
C13 C12 C11 . . . 119.3(7) y
C13 C12 H12 . . . 120.3 ?
C11 C12 H12 . . . 120.3 ?
C14 C13 C12 . . . 120.7(7) y
C14 C13 H13 . . . 119.6 ?
C12 C13 H13 . . . 119.6 ?
C13 C14 C15 . . . 119.7(7) y
C13 C14 H14 . . . 120.2 ?
C15 C14 H14 . . . 120.2 ?
C16 C15 C14 . . . 120.2(8) y
C16 C15 H15 . . . 119.9 ?
C14 C15 H15 . . . 119.9 ?
C11 C16 C15 . . . 120.3(7) y
C11 C16 H16 . . . 119.8 ?
C15 C16 H16 . . . 119.8 ?
C18 C17 S1 . . . 108.0(4) y
C18 C17 H17A . . . 110.1 ?
S1 C17 H17A . . . 110.1 ?
C18 C17 H17B . . . 110.1 ?
S1 C17 H17B . . . 110.1 ?
H17A C17 H17B . . . 108.4 ?
C17 C18 C17 2 . . 110.7(7) y
C17 C18 H18A 2 . . 109.5 ?
C17 C18 H18A . . . 109.5 ?
C17 C18 H18B 2 . . 109.5 ?
C17 C18 H18B . . . 109.5 ?
H18A C18 H18B . . . 108.1 ?
F2 C F3 . . . 108.5(6) y
F2 C F1 . . . 108.1(6) y
F3 C F1 . . . 106.6(6) y
F2 C S2 . . . 111.0(5) y
F3 C S2 . . . 111.5(5) y
F1 C S2 . . . 110.8(5) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O1 . 5_575 2.415(4) y
Ag1 S1 . . 2.4454(17) y
Ag1 O1 . . 2.459(4) y
Ag1 O3 . 1_565 2.481(4) y
S1 C11 . . 1.780(6) y
S1 C17 . . 1.823(6) y
S2 O2 . . 1.436(4) y
S2 O3 . . 1.437(4) y
S2 O1 . . 1.453(4) y
S2 C . . 1.824(7) y
F1 C . . 1.336(7) y
F2 C . . 1.317(7) y
F3 C . . 1.323(7) y
O1 Ag1 . 5_575 2.415(4) y
O3 Ag1 . 1_545 2.482(4) y
C11 C16 . . 1.349(8) y
C11 C12 . . 1.395(8) y
C12 C13 . . 1.386(9) y
C12 H12 . . 0.94 ?
C13 C14 . . 1.343(10) y
C13 H13 . . 0.94 ?
C14 C15 . . 1.386(10) y
C14 H14 . . 0.94 ?
C15 C16 . . 1.377(9) y
C15 H15 . . 0.94 ?
C16 H16 . . 0.94 ?
C17 C18 . . 1.527(6) y
C17 H17a . . 0.98 ?
C17 H17b . . 0.98 ?
C18 C17 . 2 1.527(7) y
C18 H18a . . 0.98 ?
C18 H18b . . 0.98 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 AG1 S1 C11 5_575 . . . 173.4(2) ?
O1 AG1 S1 C11 . . . . 21.2(3) ?
O3 AG1 S1 C11 1_565 . . . -79.9(2) ?
O1 AG1 S1 C17 5_575 . . . 67.0(2) ?
O1 AG1 S1 C17 . . . . -85.2(3) ?
O3 AG1 S1 C17 1_565 . . . 173.7(2) ?
O2 S2 O1 AG1 . . . 5_575 -6.4(3) ?
O3 S2 O1 AG1 . . . 5_575 -143.9(2) ?
C S2 O1 AG1 . . . 5_575 105.8(3) ?
O2 S2 O1 AG1 . . . . 156.7(3) ?
O3 S2 O1 AG1 . . . . 19.2(4) ?
C S2 O1 AG1 . . . . -91.1(4) ?
O1 AG1 O1 S2 5_575 . . . -165.7(4) ?
S1 AG1 O1 S2 . . . . -4.8(4) ?
O3 AG1 O1 S2 1_565 . . . 109.5(3) ?
O1 AG1 O1 AG1 5_575 . . 5_575 0 ?
S1 AG1 O1 AG1 . . . 5_575 160.96(8) ?
O3 AG1 O1 AG1 1_565 . . 5_575 -84.74(14) ?
O2 S2 O3 AG1 . . . 1_545 -60.7(4) ?
O1 S2 O3 AG1 . . . 1_545 75.5(3) ?
C S2 O3 AG1 . . . 1_545 -173.5(3) ?
C17 S1 C11 C16 . . . . -84.4(6) ?
AG1 S1 C11 C16 . . . . 168.6(5) ?
C17 S1 C11 C12 . . . . 95.0(5) ?
AG1 S1 C11 C12 . . . . -11.9(5) ?
C16 C11 C12 C13 . . . . 0.2(11) ?
S1 C11 C12 C13 . . . . -179.2(5) ?
C11 C12 C13 C14 . . . . -0.1(1) ?
C12 C13 C14 C15 . . . . 0.00(12) ?
C13 C14 C15 C16 . . . . -0.1(14) ?
C12 C11 C16 C15 . . . . -0.3(12) ?
S1 C11 C16 C15 . . . . 179.2(6) ?
C14 C15 C16 C11 . . . . 0.3(13) ?
C11 S1 C17 C18 . . . . 169.5(4) ?
AG1 S1 C17 C18 . . . . -78.9(3) ?
S1 C17 C18 C17 . . . 2 163.4(4) ?
O2 S2 C F2 . . . . -62.0(6) ?
O3 S2 C F2 . . . . 60.1(6) ?
O1 S2 C F2 . . . . 178.4(5) ?
O2 S2 C F3 . . . . 59.1(6) ?
O3 S2 C F3 . . . . -178.7(5) ?
O1 S2 C F3 . . . . -60.5(6) ?
O2 S2 C F1 . . . . 177.8(5) ?
O3 S2 C F1 . . . . -60.1(6) ?
O1 S2 C F1 . . . . 58.2(6) ?
