#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306765.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_4306765
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_absolute_configuration ad
_chemical_formula_sum            'C7 H14 Ag F3 O3 S4 Si'
_chemical_formula_weight         467.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.571(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7399(4)
_cell_length_b                   8.6102(5)
_cell_length_c                   13.8426(9)
_cell_measurement_reflns_used    4919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.78
_cell_volume                     801.75(8)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9886
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.033
_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)+(0.0414P)²+0.3055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.080
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3646
_reflns_number_total             3809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801580t_si_001_7.cif
_cod_data_source_block           3-M
_cod_database_code               4306765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Ag Ag 0.27986(5) -0.05370(3) 0.41375(2) 0.05290(11) Uani 1 1 d . . .
Si Si 0.68101(19) 0.27007(18) 0.87388(9) 0.0522(3) Uani 1 1 d . . .
S1 S 0.45380(14) 0.16478(10) 0.50785(7) 0.03506(19) Uani 1 1 d . . .
S2 S 0.37945(15) 0.31613(12) 0.70206(7) 0.0409(2) Uani 1 1 d . . .
S3 S 0.77879(14) 0.18065(12) 0.66823(7) 0.0385(2) Uani 1 1 d . . .
S4 S -0.03571(15) 0.23249(11) 0.35467(7) 0.0402(2) Uani 1 1 d . . .
O1 O -0.0634(5) 0.0728(4) 0.3817(3) 0.0594(9) Uani 1 1 d . . .
O2 O -0.0907(6) 0.3442(4) 0.4249(2) 0.0620(9) Uani 1 1 d . . .
O3 O 0.1504(5) 0.2631(5) 0.3143(3) 0.0674(10) Uani 1 1 d . . .
F1 F -0.4011(4) 0.2442(5) 0.2821(2) 0.0809(10) Uani 1 1 d . . .
F2 F -0.1980(6) 0.1639(5) 0.1833(2) 0.0811(10) Uani 1 1 d . . .
F3 F -0.2069(6) 0.4049(4) 0.2194(3) 0.0810(10) Uani 1 1 d . . .
C1 C 0.2825(5) 0.1981(5) 0.6022(3) 0.0369(8) Uani 1 1 d . . .
H1A H 0.1639 0.2476 0.5733 0.044 Uiso 1 1 calc R . .
H1B H 0.2433 0.0983 0.6273 0.044 Uiso 1 1 calc R . .
C2 C 0.5816(5) 0.1953(5) 0.7502(3) 0.0351(7) Uani 1 1 d . . .
H2 H 0.5286 0.0907 0.7593 0.042 Uiso 1 1 calc R . .
C3 C 0.6542(6) 0.0648(5) 0.5748(3) 0.0407(9) Uani 1 1 d . . .
H3A H 0.6013 -0.0276 0.6041 0.049 Uiso 1 1 calc R . .
H3B H 0.7507 0.0315 0.5300 0.049 Uiso 1 1 calc R . .
C4 C 0.8728(13) 0.1307(12) 0.9178(5) 0.115(3) Uani 1 1 d . . .
H4A H 0.9633 0.1807 0.9642 0.172 Uiso 1 1 calc R . .
H4B H 0.9442 0.0945 0.8644 0.172 Uiso 1 1 calc R . .
H4C H 0.8109 0.0443 0.9478 0.172 Uiso 1 1 calc R . .
C5 C 0.7842(15) 0.4636(12) 0.8587(5) 0.120(3) Uani 1 1 d . . .
H5A H 0.8803 0.4604 0.8104 0.180 Uiso 1 1 calc R . .
H5B H 0.8472 0.4980 0.9191 0.180 Uiso 1 1 calc R . .
H5C H 0.6793 0.5342 0.8387 0.180 Uiso 1 1 calc R . .
C6 C 0.4688(10) 0.2717(11) 0.9526(4) 0.094(2) Uani 1 1 d . . .
H6A H 0.5114 0.3126 1.0150 0.140 Uiso 1 1 calc R . .
H6B H 0.4205 0.1677 0.9597 0.140 Uiso 1 1 calc R . .
H6C H 0.3644 0.3356 0.9238 0.140 Uiso 1 1 calc R . .
C7 C -0.2187(6) 0.2618(5) 0.2550(3) 0.0464(9) 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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 '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'
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 Ag O1 99.02(8) . . ?
S1 Ag S3 160.09(3) . 2_646 ?
O1 Ag S3 100.88(8) . 2_646 ?
C5 Si C4 111.7(5) . . ?
C5 Si C6 112.0(5) . . ?
C4 Si C6 111.3(4) . . ?
C5 Si C2 108.7(3) . . ?
C4 Si C2 106.1(3) . . ?
C6 Si C2 106.8(3) . . ?
C3 S1 C1 101.19(19) . . ?
C3 S1 Ag 102.53(14) . . ?
C1 S1 Ag 101.09(13) . . ?
C1 S2 C2 100.77(18) . . ?
C3 S3 C2 99.29(19) . . ?
C3 S3 Ag 97.13(14) . 2_656 ?
C2 S3 Ag 96.66(12) . 2_656 ?
O3 S4 O2 114.3(2) . . ?
O3 S4 O1 114.1(2) . . ?
O2 S4 O1 114.9(2) . . ?
O3 S4 C7 104.4(2) . . ?
O2 S4 C7 103.4(2) . . ?
O1 S4 C7 103.8(2) . . ?
S4 O1 Ag 108.6(2) . . ?
S2 C1 S1 115.04(19) . . ?
S2 C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
S2 C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
S3 C2 S2 112.08(19) . . ?
S3 C2 Si 110.84(19) . . ?
S2 C2 Si 110.5(2) . . ?
S3 C2 H2 107.7 . . ?
S2 C2 H2 107.7 . . ?
Si C2 H2 107.7 . . ?
S3 C3 S1 113.9(2) . . ?
S3 C3 H3A 108.8 . . ?
S1 C3 H3A 108.8 . . ?
S3 C3 H3B 108.8 . . ?
S1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
Si C4 H4A 109.5 . . ?
Si C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si C5 H5A 109.5 . . ?
Si C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si C6 H6A 109.5 . . ?
Si C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F2 C7 F1 106.6(4) . . ?
F2 C7 F3 107.6(4) . . ?
F1 C7 F3 106.9(4) . . ?
F2 C7 S4 112.7(3) . . ?
F1 C7 S4 111.8(3) . . ?
F3 C7 S4 110.9(3) . . ?
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
Ag S1 2.5337(10) . ?
Ag O1 2.570(3) . ?
Ag S3 2.5730(11) 2_646 ?
Si C5 1.823(9) . ?
Si C4 1.839(8) . ?
Si C6 1.851(6) . ?
Si C2 1.911(4) . ?
S1 C3 1.808(4) . ?
S1 C1 1.819(4) . ?
S2 C1 1.805(4) . ?
S2 C2 1.808(4) . ?
S3 C3 1.799(4) . ?
S3 C2 1.805(4) . ?
S3 Ag 2.5730(11) 2_656 ?
S4 O3 1.430(4) . ?
S4 O2 1.433(3) . ?
S4 O1 1.440(4) . ?
S4 C7 1.810(4) . ?
F1 C7 1.316(5) . ?
F2 C7 1.315(5) . ?
F3 C7 1.331(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
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 . ?
