#------------------------------------------------------------------------------
#$Date: 2020-10-02 18:11:04 +0300 (Fri, 02 Oct 2020) $
#$Revision: 256942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/15/1501558.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_1501558
loop_
_publ_author_name
'Mohamed Osman Awaleh'
'Francois Brisse'
'Youssouf Djibril Soubaneh'
'Thierry Maris'
_publ_section_title
;
 Influence of the counteranion on silver(I)-dithioether coordination
 polymers
;
_journal_name_full               Polyhedron
_journal_page_first              2966
_journal_page_last               2975
_journal_paper_doi               10.1016/j.poly.2010.08.013
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C7 H12 Ag F3 O2 S2'
_chemical_formula_weight         357.16
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6138(9)
_cell_length_b                   16.0573(19)
_cell_length_c                   19.894(2)
_cell_measurement_reflns_used    3498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.47
_cell_measurement_theta_min      4.45
_cell_volume                     2432.2(5)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.125
_diffrn_reflns_av_sigmaI/netI    0.1258
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33365
_diffrn_reflns_theta_full        68.78
_diffrn_reflns_theta_max         68.78
_diffrn_reflns_theta_min         4.44
_diffrn_standards_decay_%        -3.35
_diffrn_standards_number         99
_exptl_absorpt_coefficient_mu    16.735
_exptl_absorpt_correction_T_max  0.3600
_exptl_absorpt_correction_T_min  0.2450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00067(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0722
_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)+(0.1139P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                974
_reflns_number_total             2042
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           ande56
_cod_depositor_comments
;
 Updated values of the _geom_bond_atom_site_label_*,
 _geom_angle_atom_site_label_* and _geom_torsion_atom_site_label
 data items to establish relationships between loop packets from
 different data loops.

 Antanas Vaitkus,
 2020-10-02
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1501558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.10352(12) 0.81297(5) 0.47276(5) 0.0672(5) Uani 1 1 d . . .
S1 S 0.0881(4) 0.87774(19) 0.35797(15) 0.0661(9) Uani 1 1 d . . .
S2 S 0.2384(4) 1.17312(16) 0.49079(16) 0.0593(9) Uani 1 1 d . . .
O1 O 0.2553(11) 0.8870(6) 0.5602(5) 0.086(3) Uani 1 1 d . . .
O2 O 0.1002(15) 0.7968(7) 0.6200(6) 0.124(4) Uani 1 1 d . . .
C1 C 0.2131(18) 0.8548(9) 0.6108(8) 0.071(3) Uani 1 1 d . A .
C2 C 0.2691(18) 0.8927(10) 0.6771(7) 0.085(4) Uani 1 1 d . . .
C11 C 0.206(3) 0.8195(8) 0.2970(7) 0.107(5) Uani 1 1 d . . .
H11A H 0.2151 0.8517 0.2554 0.161 Uiso 1 1 calc R . .
H11B H 0.1447 0.7670 0.2881 0.161 Uiso 1 1 calc R . .
H11C H 0.3245 0.8075 0.3140 0.161 Uiso 1 1 calc R . .
C12 C 0.2179(16) 0.9714(7) 0.3612(6) 0.067(3) Uani 1 1 d . . .
H12A H 0.3440 0.9565 0.3611 0.080 Uiso 1 1 calc R . .
H12B H 0.1943 1.0052 0.3205 0.080 Uiso 1 1 calc R . .
C13 C 0.1778(13) 1.0229(6) 0.4232(5) 0.054(3) Uani 1 1 d . . .
H13A H 0.2205 0.9935 0.4638 0.065 Uiso 1 1 calc R . .
H13B H 0.0492 1.0305 0.4275 0.065 Uiso 1 1 calc R . .
C14 C 0.2679(14) 1.1083(7) 0.4176(5) 0.061(3) Uani 1 1 d . . .
H14A H 0.2207 1.1379 0.3778 0.073 Uiso 1 1 calc R . .
H14B H 0.3952 1.0997 0.4101 0.073 Uiso 1 1 calc R . .
C21 C 0.3665(16) 1.1169(8) 0.5528(7) 0.079(4) Uani 1 1 d . . .
H21A H 0.3199 1.0603 0.5576 0.119 Uiso 1 1 calc R . .
H21B H 0.3596 1.1458 0.5961 0.119 Uiso 1 1 calc R . .
H21C H 0.4893 1.1142 0.5382 0.119 Uiso 1 1 calc R . .
F1 F 0.396(4) 0.944(3) 0.6782(14) 0.077(3) Uiso 0.41(6) 1 d P A 1
F3 F 0.403(4) 0.824(4) 0.6977(15) 0.077(3) Uiso 0.31(4) 1 d P A 1
F4 F 0.133(3) 0.904(2) 0.7146(13) 0.077(3) Uiso 0.41(2) 1 d P A 1
F2 F 0.352(5) 0.971(2) 0.6684(11) 0.077(3) Uiso 0.50(6) 1 d P A 2
F5 F 0.119(3) 0.951(2) 0.7008(13) 0.077(3) Uiso 0.31(2) 1 d P A 2
F6 F 0.322(4) 0.8510(14) 0.7276(12) 0.077(3) Uiso 0.392(17) 1 d P A 2
F7 F 0.206(5) 0.8727(18) 0.7363(14) 0.077(3) Uiso 0.313(19) 1 d P A 3
F8 F 0.250(19) 0.977(6) 0.680(4) 0.077(3) Uiso 0.09(2) 1 d P A 3
F9 F 0.420(6) 0.862(6) 0.698(2) 0.077(3) Uiso 0.19(4) 1 d P A 3
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_3
_geom_angle
_geom_angle_publ_flag
O1 Ag1 S1 . . 118.4(3) y
O1 Ag1 S2 . 8_655 96.1(2) y
S1 Ag1 S2 . 8_655 120.66(10) y
O1 Ag1 S2 . 5_576 103.1(2) y
S1 Ag1 S2 . 5_576 99.44(10) y
S2 Ag1 S2 8_655 5_576 118.93(7) y
C11 S1 C12 . . 100.7(6) y
C11 S1 Ag1 . . 112.2(5) y
C12 S1 Ag1 . . 106.7(4) y
C14 S2 C21 . . 101.3(6) y
C14 S2 Ag1 . 8_665 109.4(4) y
C21 S2 Ag1 . 8_665 106.1(5) y
C14 S2 Ag1 . 5_576 112.5(4) y
C21 S2 Ag1 . 5_576 112.1(4) y
Ag1 S2 Ag1 8_665 5_576 114.48(10) y
C1 O1 Ag1 . . 105.7(9) y
O1 C1 O2 . . 128.70(14) y
O1 C1 C2 . . 119.40(14) y
O2 C1 C2 . . 111.00(14) y
F6 C2 F1 . . 95(3) y
F6 C2 F4 . . 83(2) y
F1 C2 F4 . . 121(2) y
F6 C2 F9 . . 44(3) y
F1 C2 F9 . . 65(4) y
F4 C2 F9 . . 125(3) y
F6 C2 F7 . . 43.90(17) y
F1 C2 F7 . . 115(2) y
F4 C2 F7 . . 38.60(16) y
F9 C2 F7 . . 87(3) y
F6 C2 F8 . . 122(4) y
F1 C2 F8 . . 55(6) y
F4 C2 F8 . . 76(6) y
F9 C2 F8 . . 117(7) y
F7 C2 F8 . . 100(5) y
F6 C2 F2 . . 115(2) y
F1 C2 F2 . . 24.00(15) y
F4 C2 F2 . . 108(2) y
F9 C2 F2 . . 89(4) y
F7 C2 F2 . . 119.30(17) y
F8 C2 F2 . . 34(5) y
F6 C2 C1 . . 124.50(17) y
F1 C2 C1 . . 119.40(15) y
F4 C2 C1 . . 109.40(15) y
F9 C2 C1 . . 112(3) y
F7 C2 C1 . . 125.50(17) y
F8 C2 C1 . . 114(3) y
F2 C2 C1 . . 112.10(14) y
F6 C2 F5 . . 108(2) y
F1 C2 F5 . . 99(3) y
F4 C2 F5 . . 31.60(14) y
F9 C2 F5 . . 141(3) y
F7 C2 F5 . . 67(2) y
F8 C2 F5 . . 46(6) y
F2 C2 F5 . . 80(2) y
C1 C2 F5 . . 107.40(13) y
F6 C2 F3 . . 38.00(14) y
F1 C2 F3 . . 88(3) y
F4 C2 F3 . . 118(2) y
F9 C2 F3 . . 23(3) y
F7 C2 F3 . . 80(2) y
F8 C2 F3 . . 140(5) y
F2 C2 F3 . . 112(3) y
C1 C2 F3 . . 97.30(18) y
F5 C2 F3 . . 146.10(19) y
S1 C11 H11A . . 109.5 ?
S1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
S1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 S1 . . 111.9(7) y
C13 C12 H12A . . 109.2 ?
S1 C12 H12A . . 109.2 ?
C13 C12 H12B . . 109.2 ?
S1 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
C12 C13 C14 . . 109.7(8) y
C12 C13 H13A . . 109.7 ?
C14 C13 H13A . . 109.7 ?
C12 C13 H13B . . 109.7 ?
C14 C13 H13B . . 109.7 ?
H13A C13 H13B . . 108.2 ?
C13 C14 S2 . . 113.6(7) y
C13 C14 H14A . . 108.8 ?
S2 C14 H14A . . 108.8 ?
C13 C14 H14B . . 108.8 ?
S2 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
S2 C21 H21A . . 109.5 ?
S2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
S2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O1 . 2.404(9) y
Ag1 S1 . 2.512(3) y
Ag1 S2 8_655 2.573(3) y
Ag1 S2 5_576 2.712(3) y
S1 C11 . 1.776(14) y
S1 C12 . 1.801(11) y
S2 C14 . 1.804(10) y
S2 C21 . 1.814(12) y
S2 Ag1 8_665 2.573(3) y
S2 Ag1 5_576 2.712(3) y
O1 C1 . 1.177(15) y
O2 C1 . 1.280(16) y
C1 C2 . 1.513(18) y
C2 F6 . 1.27(2) y
C2 F1 . 1.28(2) y
C2 F4 . 1.29(2) y
C2 F9 . 1.31(5) y
C2 F7 . 1.31(3) y
C2 F8 . 1.37(9) y
C2 F2 . 1.42(3) y
C2 F5 . 1.55(3) y
C2 F3 . 1.56(4) y
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.516(14) y
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.538(14) y
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 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
_geom_torsion_publ_flag
O1 Ag1 S1 C11 . 114.0(7) y
S2 Ag1 S1 C11 8_655 -3.5(7) y
S2 Ag1 S1 C11 5_576 -135.4(6) y
O1 Ag1 S1 C12 . 4.5(5) y
S2 Ag1 S1 C12 8_655 -112.9(4) y
S2 Ag1 S1 C12 5_576 115.1(4) y
S1 Ag1 O1 C1 . 165.1(8) y
S2 Ag1 O1 C1 8_655 -65.1(9) y
S2 Ag1 O1 C1 5_576 56.6(9) y
Ag1 O1 C1 O2 . -5.00(18) y
Ag1 O1 C1 C2 . -173.0(9) y
O1 C1 C2 F6 . -139(2) y
O2 C1 C2 F6 . 51(2) y
O1 C1 C2 F1 . -18(3) y
O2 C1 C2 F1 . 172(3) y
O1 C1 C2 F4 . 127(2) y
O2 C1 C2 F4 . -43(3) y
O1 C1 C2 F9 . -91(4) y
O2 C1 C2 F9 . 99(4) y
O1 C1 C2 F7 . 167(3) y
O2 C1 C2 F7 . -3(3) y
O1 C1 C2 F8 . 44(7) y
O2 C1 C2 F8 . -126(7) y
O1 C1 C2 F2 . 7(3) y
O2 C1 C2 F2 . -163(2) y
O1 C1 C2 F5 . 93(2) y
O2 C1 C2 F5 . -77(2) y
O1 C1 C2 F3 . -110(2) y
O2 C1 C2 F3 . 80(2) y
C11 S1 C12 C13 . -163.8(9) y
Ag1 S1 C12 C13 . -46.4(9) y
S1 C12 C13 C14 . -170.5(8) y
C12 C13 C14 S2 . -177.0(8) y
C21 S2 C14 C13 . 68.4(9) y
Ag1 S2 C14 C13 8_665 -179.9(7) y
Ag1 S2 C14 C13 5_576 -51.4(9) y
