#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306760.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_4306760
loop_
_publ_author_name
'Chinwon Rim'
'Hongming Zhang'
'David Y. Son'
_publ_contact_author_address
;Department of Chemistry
Southern Methodist University
Dallas, TX 75275-0314
;
_publ_contact_author_email       dson@smu.edu
_publ_contact_author_name        'Professor David Y. Son'
_publ_section_title
;
Silyl-Substituted Thioether Ligands and Their Ag(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11993
_journal_page_last               12003
_journal_paper_doi               10.1021/ic801580t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C14 H32 Ag2 F6 O6 S6 Si2'
_chemical_formula_weight         874.68
_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                 122.762(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.463(2)
_cell_length_b                   8.2307(6)
_cell_length_c                   17.2878(13)
_cell_measurement_reflns_used    6237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.37
_cell_volume                     3286.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.022
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19448
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.050
_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)+(0.0720P)²+3.3768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                3386
_reflns_number_total             4000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801580t_si_001_2.cif
_cod_data_source_block           1a-M
_cod_original_cell_volume        3286.2(4)
_cod_database_code               4306760
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 0.0000 0.02532(5) 0.2500 0.05238(15) Uani 1 2 d S . .
Ag2 Ag 0.0000 0.40357(6) 0.2500 0.05649(16) Uani 1 2 d S . .
S1 S 0.03429(4) 0.06684(11) 0.14803(6) 0.0444(2) Uani 1 1 d . . .
S2 S 0.08337(5) 0.40594(13) 0.23150(7) 0.0534(2) Uani 1 1 d . . .
S3 S 0.08494(4) 0.70354(12) 0.42506(7) 0.0489(2) Uani 1 1 d . . .
Si1 Si 0.16442(5) 0.12117(17) 0.29571(10) 0.0640(3) Uani 1 1 d . . .
O1 O 0.06486(17) 0.5392(4) 0.4074(3) 0.0808(10) Uani 1 1 d . . .
O2 O 0.07438(16) 0.7888(5) 0.3459(3) 0.0808(11) Uani 1 1 d . . .
O3 O 0.0721(2) 0.7911(5) 0.4824(3) 0.0888(12) Uani 1 1 d . . .
F1 F 0.17766(17) 0.5887(6) 0.5678(3) 0.1279(16) Uani 1 1 d . . .
F2 F 0.18247(18) 0.6062(7) 0.4506(4) 0.1419(18) Uani 1 1 d . . .
F3 F 0.19030(17) 0.8129(5) 0.5259(4) 0.142(2) Uani 1 1 d . . .
C1 C 0.09356(17) 0.2095(5) 0.1951(3) 0.0478(8) Uani 1 1 d . . .
H1 H 0.1005 0.2311 0.1461 0.057 Uiso 1 1 calc R . .
C2 C -0.02380(18) 0.1703(5) 0.0488(3) 0.0518(9) Uani 1 1 d . . .
H2A H -0.0316 0.2717 0.0675 0.078 Uiso 1 1 calc R . .
H2B H -0.0579 0.1038 0.0204 0.078 Uiso 1 1 calc R . .
H2C H -0.0128 0.1905 0.0056 0.078 Uiso 1 1 calc R . .
C3 C 0.0644(3) 0.5366(6) 0.1353(4) 0.0755(14) Uani 1 1 d . . .
H3A H 0.0958 0.5393 0.1259 0.113 Uiso 1 1 calc R . .
H3B H 0.0571 0.6443 0.1479 0.113 Uiso 1 1 calc R . .
H3C H 0.0303 0.4955 0.0810 0.113 Uiso 1 1 calc R . .
C4 C 0.1641(3) 0.1421(7) 0.4016(3) 0.0881(17) Uani 1 1 d . . .
H4A H 0.2005 0.1052 0.4533 0.132 Uiso 1 1 calc R . .
H4B H 0.1333 0.0779 0.3965 0.132 Uiso 1 1 calc R . .
H4C H 0.1585 0.2541 0.4103 0.132 Uiso 1 1 calc R . .
C5 C 0.2226(3) 0.2461(10) 0.3017(6) 0.118(3) Uani 1 1 d . . .
H5A H 0.2140 0.3592 0.3017 0.177 Uiso 1 1 calc R . .
H5B H 0.2249 0.2231 0.2493 0.177 Uiso 1 1 calc R . .
H5C H 0.2589 0.2207 0.3570 0.177 Uiso 1 1 calc R . .
C6 C 0.1688(3) -0.0937(8) 0.2699(5) 0.0930(18) Uani 1 1 d . . .
H6A H 0.2052 -0.1383 0.3176 0.139 Uiso 1 1 calc R . .
H6B H 0.1658 -0.1012 0.2120 0.139 Uiso 1 1 calc R . .
H6C H 0.1378 -0.1535 0.2668 0.139 Uiso 1 1 calc R . .
C7 C 0.1630(2) 0.6765(7) 0.4949(4) 0.0753(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'
Si Si 0.0817 0.0704 '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'
F F 0.0171 0.0103 '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'
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
S1 Ag1 S1 163.84(5) . 2 ?
S1 Ag1 Ag2 81.92(2) . . ?
S1 Ag1 Ag2 81.92(2) 2 . ?
S2 Ag2 S2 179.10(5) . 2 ?
S2 Ag2 O1 88.49(10) . . ?
S2 Ag2 O1 91.12(10) 2 . ?
S2 Ag2 O1 91.12(10) . 2 ?
S2 Ag2 O1 88.49(10) 2 2 ?
O1 Ag2 O1 128.40(18) . 2 ?
S2 Ag2 Ag1 90.45(3) . . ?
S2 Ag2 Ag1 90.45(3) 2 . ?
O1 Ag2 Ag1 115.80(9) . . ?
O1 Ag2 Ag1 115.80(9) 2 . ?
C2 S1 C1 103.85(19) . . ?
C2 S1 Ag1 105.44(14) . . ?
C1 S1 Ag1 111.92(13) . . ?
C3 S2 C1 103.5(2) . . ?
C3 S2 Ag2 107.3(2) . . ?
C1 S2 Ag2 111.42(13) . . ?
O3 S3 O2 115.1(3) . . ?
O3 S3 O1 114.7(3) . . ?
O2 S3 O1 114.0(3) . . ?
O3 S3 C7 104.4(3) . . ?
O2 S3 C7 104.6(3) . . ?
O1 S3 C7 101.9(2) . . ?
C6 Si1 C4 111.5(3) . . ?
C6 Si1 C5 112.2(4) . . ?
C4 Si1 C5 111.1(4) . . ?
C6 Si1 C1 108.2(2) . . ?
C4 Si1 C1 108.5(2) . . ?
C5 Si1 C1 105.1(3) . . ?
S3 O1 Ag2 127.2(2) . . ?
S1 C1 S2 117.8(2) . . ?
S1 C1 Si1 112.8(2) . . ?
S2 C1 Si1 107.2(2) . . ?
S1 C1 H1 106.1 . . ?
S2 C1 H1 106.1 . . ?
Si1 C1 H1 106.1 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F2 C7 F3 107.6(6) . . ?
F2 C7 F1 108.3(5) . . ?
F3 C7 F1 105.8(5) . . ?
F2 C7 S3 112.4(4) . . ?
F3 C7 S3 112.3(4) . . ?
F1 C7 S3 110.1(4) . . ?
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 S1 2.4305(9) . ?
Ag1 S1 2.4305(9) 2 ?
Ag1 Ag2 3.1133(7) . ?
Ag2 S2 2.4775(11) . ?
Ag2 S2 2.4775(11) 2 ?
Ag2 O1 2.564(4) . ?
Ag2 O1 2.564(4) 2 ?
S1 C2 1.803(4) . ?
S1 C1 1.805(4) . ?
S2 C3 1.804(5) . ?
S2 C1 1.810(4) . ?
S3 O3 1.416(4) . ?
S3 O2 1.421(4) . ?
S3 O1 1.430(4) . ?
S3 C7 1.817(5) . ?
Si1 C6 1.844(6) . ?
Si1 C4 1.844(6) . ?
Si1 C5 1.855(6) . ?
Si1 C1 1.918(4) . ?
F1 C7 1.313(7) . ?
F2 C7 1.285(7) . ?
F3 C7 1.294(7) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
