#------------------------------------------------------------------------------
#$Date: 2020-10-02 18:11:04 +0300 (Fri, 02 Oct 2020) $
#$Revision: 256942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/15/1501553.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_1501553
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            'C10 H24 Ag Cl O4 S4'
_chemical_formula_weight         479.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.6910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0656(2)
_cell_length_b                   21.8175(4)
_cell_length_c                   10.5558(2)
_cell_measurement_reflns_used    13930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      4.05
_cell_volume                     1853.66(7)
_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      150(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22802
_diffrn_reflns_theta_full        68.42
_diffrn_reflns_theta_max         68.42
_diffrn_reflns_theta_min         4.05
_diffrn_standards_decay_%        5.36
_diffrn_standards_number         136
_exptl_absorpt_coefficient_mu    14.339
_exptl_absorpt_correction_T_max  0.3210
_exptl_absorpt_correction_T_min  0.1160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0277
_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)+(0.0522P)²+1.0279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3125
_reflns_number_total             3339
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           ande57
_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      P21/c
_cod_database_code               1501553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.39145(2) 0.630248(9) 0.60900(2) 0.02641(10) Uani 1 1 d .
Cl1 Cl 0.80847(9) 0.87259(3) 0.52380(7) 0.03235(17) Uani 1 1 d .
S1 S 0.68968(8) 0.63896(3) 0.54897(6) 0.02367(15) Uani 1 1 d .
S2 S 0.21621(8) 0.62006(3) 0.38630(6) 0.02247(15) Uani 1 1 d .
S3 S 0.29008(8) 0.54195(3) 0.73789(6) 0.02383(15) Uani 1 1 d .
S4 S 0.30662(7) 0.73538(3) 0.70191(6) 0.02082(14) Uani 1 1 d .
O1 O 0.9087(5) 0.9052(2) 0.6168(4) 0.1015(15) Uani 1 1 d .
O2 O 0.6683(4) 0.85218(17) 0.5835(4) 0.0952(14) Uani 1 1 d .
O3 O 0.9025(3) 0.82234(11) 0.4810(2) 0.0453(6) Uani 1 1 d .
O4 O 0.7745(6) 0.9133(2) 0.4236(4) 0.1055(15) Uani 1 1 d .
C11 C 0.6924(4) 0.68210(18) 0.4036(3) 0.0452(9) Uani 1 1 d .
H11A H 0.6416 0.7224 0.4153 0.068 Uiso 1 1 calc R
H11B H 0.6295 0.6600 0.3355 0.068 Uiso 1 1 calc R
H11C H 0.8074 0.6874 0.3810 0.068 Uiso 1 1 calc R
C12 C 0.8032(3) 0.69087(12) 0.6575(3) 0.0241(5) Uani 1 1 d .
H12A H 0.7591 0.7329 0.6452 0.029 Uiso 1 1 calc R
H12B H 0.7872 0.6784 0.7460 0.029 Uiso 1 1 calc R
C13 C 0.9870(3) 0.69037(12) 0.6351(2) 0.0225(5) Uani 1 1 d .
H13A H 1.0025 0.7035 0.5468 0.027 Uiso 1 1 calc R
H13B H 1.0300 0.6480 0.6453 0.027 Uiso 1 1 calc R
C21 C 0.0703(4) 0.55899(14) 0.4101(3) 0.0345(7) Uani 1 1 d .
H21A H 0.0078 0.5498 0.3297 0.052 Uiso 1 1 calc R
H21B H -0.0068 0.5717 0.4732 0.052 Uiso 1 1 calc R
H21C H 0.1307 0.5223 0.4404 0.052 Uiso 1 1 calc R
C22 C 0.3343(3) 0.58429(12) 0.2657(2) 0.0241(5) Uani 1 1 d .
H22A H 0.2556 0.5676 0.1985 0.029 Uiso 1 1 calc R
H22B H 0.4016 0.6162 0.2264 0.029 Uiso 1 1 calc R
C23 C 0.4496(3) 0.53289(12) 0.3138(2) 0.0251(6) Uani 1 1 d .
H23A H 0.5338 0.5493 0.3773 0.030 Uiso 1 1 calc R
H23B H 0.3848 0.5010 0.3555 0.030 Uiso 1 1 calc R
C31 C 0.2279(5) 0.57120(16) 0.8877(3) 0.0445(8) Uani 1 1 d .
H31A H 0.1944 0.5371 0.9406 0.067 Uiso 1 1 calc R
H31B H 0.1342 0.5994 0.8724 0.067 Uiso 1 1 calc R
H31C H 0.3213 0.5930 0.9312 0.067 Uiso 1 1 calc R
C32 C 0.4643(3) 0.49526(12) 0.7962(2) 0.0245(5) Uani 1 1 d .
H32A H 0.5444 0.5208 0.8479 0.029 Uiso 1 1 calc R
H32B H 0.4247 0.4623 0.8512 0.029 Uiso 1 1 calc R
C41 C 0.0859(3) 0.73255(12) 0.7264(2) 0.0232(5) Uani 1 1 d .
H41A H 0.0713 0.7187 0.8143 0.028 Uiso 1 1 calc R
H41B H 0.0398 0.7745 0.7176 0.028 Uiso 1 1 calc R
C42 C 0.3034(4) 0.77998(13) 0.5577(3) 0.0283(6) Uani 1 1 d .
H42A H 0.2577 0.7551 0.4864 0.042 Uiso 1 1 calc R
H42B H 0.4167 0.7926 0.5418 0.042 Uiso 1 1 calc R
H42C H 0.2339 0.8164 0.5666 0.042 Uiso 1 1 calc R
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
S3 Ag1 S1 . . 122.52(2) y
S3 Ag1 S4 . . 111.55(2) y
S1 Ag1 S4 . . 107.75(2) y
S3 Ag1 S2 . . 103.84(2) y
S1 Ag1 S2 . . 104.07(2) y
S4 Ag1 S2 . . 105.52(2) y
O4 Cl1 O2 . . 114.7(3) y
O4 Cl1 O1 . . 106.3(3) y
O2 Cl1 O1 . . 106.7(3) y
O4 Cl1 O3 . . 109.4(2) y
O2 Cl1 O3 . . 111.07(19) y
O1 Cl1 O3 . . 108.3(2) y
C11 S1 C12 . . 100.26(15) y
C11 S1 Ag1 . . 108.41(12) y
C12 S1 Ag1 . . 109.72(9) y
C21 S2 C22 . . 99.01(13) y
C21 S2 Ag1 . . 104.56(11) y
C22 S2 Ag1 . . 112.39(9) y
C31 S3 C32 . . 98.89(15) y
C31 S3 Ag1 . . 108.66(12) y
C32 S3 Ag1 . . 109.95(9) y
C42 S4 C41 . . 100.21(13) y
C42 S4 Ag1 . . 98.46(10) y
C41 S4 Ag1 . . 107.91(9) 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 . . 110.83(18) y
C13 C12 H12A . . 109.5 ?
S1 C12 H12A . . 109.5 ?
C13 C12 H12B . . 109.5 ?
S1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
C12 C13 C41 . 1_655 112.0(2) y
C12 C13 H13A . . 109.2 ?
C41 C13 H13A 1_655 . 109.2 ?
C12 C13 H13B . . 109.2 ?
C41 C13 H13B 1_655 . 109.2 ?
H13A C13 H13B . . 107.9 ?
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 ?
C23 C22 S2 . . 114.81(18) y
C23 C22 H22A . . 108.6 ?
S2 C22 H22A . . 108.6 ?
C23 C22 H22B . . 108.6 ?
S2 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.5 ?
C32 C23 C22 3_666 . 110.0(2) y
C32 C23 H23A 3_666 . 109.7 ?
C22 C23 H23A . . 109.7 ?
C32 C23 H23B 3_666 . 109.7 ?
C22 C23 H23B . . 109.7 ?
H23A C23 H23B . . 108.2 ?
S3 C31 H31A . . 109.5 ?
S3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
S3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C23 C32 S3 3_666 . 110.50(18) y
C23 C32 H32A 3_666 . 109.6 ?
S3 C32 H32A . . 109.6 ?
C23 C32 H32B 3_666 . 109.6 ?
S3 C32 H32B . . 109.6 ?
H32A C32 H32B . . 108.1 ?
C13 C41 S4 1_455 . 114.16(18) y
C13 C41 H41A 1_455 . 108.7 ?
S4 C41 H41A . . 108.7 ?
C13 C41 H41B 1_455 . 108.7 ?
S4 C41 H41B . . 108.7 ?
H41A C41 H41B . . 107.6 ?
S4 C42 H42A . . 109.5 ?
S4 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
S4 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 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 S3 . 2.5247(6) y
Ag1 S1 . 2.5338(7) y
Ag1 S4 . 2.6034(6) y
Ag1 S2 . 2.6731(7) y
Cl1 O4 . 1.396(4) y
Cl1 O2 . 1.402(3) y
Cl1 O1 . 1.421(3) y
Cl1 O3 . 1.423(2) y
S1 C11 . 1.801(3) y
S1 C12 . 1.816(3) y
S2 C21 . 1.806(3) y
S2 C22 . 1.815(3) y
S3 C31 . 1.806(3) y
S3 C32 . 1.811(3) y
S4 C42 . 1.805(3) y
S4 C41 . 1.816(3) y
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.516(4) y
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C41 1_655 1.522(3) y
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C23 . 1.523(4) y
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C32 3_666 1.520(4) y
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C23 3_666 1.520(4) y
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C41 C13 1_455 1.522(3) y
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 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_4
_geom_torsion
_geom_torsion_publ_flag
S3 Ag1 S1 C11 . 152.56(14) y
S4 Ag1 S1 C11 . -76.04(14) y
S2 Ag1 S1 C11 . 35.67(14) y
S3 Ag1 S1 C12 . -98.86(10) y
S4 Ag1 S1 C12 . 32.54(10) y
S2 Ag1 S1 C12 . 144.25(10) y
S3 Ag1 S2 C21 . 6.01(11) y
S1 Ag1 S2 C21 . 135.24(11) y
S4 Ag1 S2 C21 . -111.44(11) y
S3 Ag1 S2 C22 . -100.37(10) y
S1 Ag1 S2 C22 . 28.86(10) y
S4 Ag1 S2 C22 . 142.18(9) y
S1 Ag1 S3 C31 . 115.37(14) y
S4 Ag1 S3 C31 . -14.46(14) y
S2 Ag1 S3 C31 . -127.64(14) y
S1 Ag1 S3 C32 . 8.14(10) y
S4 Ag1 S3 C32 . -121.68(9) y
S2 Ag1 S3 C32 . 125.14(9) y
S3 Ag1 S4 C42 . -153.59(10) y
S1 Ag1 S4 C42 . 69.26(10) y
S2 Ag1 S4 C42 . -41.46(10) y
S3 Ag1 S4 C41 . -49.91(9) y
S1 Ag1 S4 C41 . 172.93(9) y
S2 Ag1 S4 C41 . 62.22(9) y
C11 S1 C12 C13 . -73.7(2) y
Ag1 S1 C12 C13 . 172.35(16) y
S1 C12 C13 C41 1_655 -178.89(18) y
C21 S2 C22 C23 . -72.7(2) y
Ag1 S2 C22 C23 . 37.2(2) y
S2 C22 C23 C32 3_666 177.50(18) y
C31 S3 C32 C23 3_666 -176.5(2) y
Ag1 S3 C32 C23 3_666 -62.8(2) y
C42 S4 C41 C13 1_455 73.2(2) y
Ag1 S4 C41 C13 1_455 -29.2(2) y
