#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179163 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312485.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_4312485
loop_
_publ_author_name
'Xian-He Bu'
'Ya-Bo Xie'
'Jian-Rong Li'
'Ruo-Hua Zhang'
_publ_section_title
;
 Adjusting the Frameworks of Silver(I) Complexes with New Pyridyl
 Thioethers by Varying the Chain Lengths of Ligand Spacers, Solvents, and
 Counteranions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7422
_journal_page_last               7430
_journal_paper_doi               10.1021/ic034454j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C16 H16 Ag2 F6 N2 O6 S4'
_chemical_formula_weight         790.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.866(6)
_cell_angle_beta                 96.241(7)
_cell_angle_gamma                104.652(6)
_cell_formula_units_Z            1
_cell_length_a                   5.707(2)
_cell_length_b                   10.006(4)
_cell_length_c                   11.118(4)
_cell_measurement_reflns_used    691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      3.71
_cell_volume                     607.6(4)
_computing_cell_refinement       'Bruker SMART'
_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_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3727
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.807937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0053(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0344
_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)+(0.0260P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                1847
_reflns_number_total             2468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034454jsi20030429_113125.cif
_cod_data_source_block           021226b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4312485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 -0.09094(6) 1.07616(3) 0.08948(3) 0.04004(15) Uani 1 1 d . . .
S1 S 0.27605(18) 0.84775(10) 0.09573(9) 0.0313(2) Uani 1 1 d . . .
N1 N -0.0583(6) 0.9189(3) 0.2194(3) 0.0309(8) Uani 1 1 d . . .
C1 C -0.1787(8) 0.9207(4) 0.3167(4) 0.0398(10) Uani 1 1 d . . .
H1 H -0.2897 0.9745 0.3179 0.048 Uiso 1 1 calc R . .
C2 C -0.1468(8) 0.8477(4) 0.4138(4) 0.0447(11) Uani 1 1 d . . .
H2 H -0.2374 0.8500 0.4782 0.054 Uiso 1 1 calc R . .
C3 C 0.0212(9) 0.7710(5) 0.4147(4) 0.0484(12) Uani 1 1 d . . .
H3 H 0.0488 0.7217 0.4804 0.058 Uiso 1 1 calc R . .
C4 C 0.1477(8) 0.7683(4) 0.3168(4) 0.0418(11) Uani 1 1 d . . .
H4 H 0.2627 0.7171 0.3153 0.050 Uiso 1 1 calc R . .
C5 C 0.1023(7) 0.8425(4) 0.2207(3) 0.0311(9) Uani 1 1 d . . .
C6 C 0.2564(8) 0.6647(4) 0.0597(4) 0.0358(10) Uani 1 1 d . . .
H6A H 0.3637 0.6565 -0.0008 0.043 Uiso 1 1 calc R . .
H6B H 0.3153 0.6283 0.1323 0.043 Uiso 1 1 calc R . .
C7 C 0.0031(8) 0.5770(4) 0.0125(4) 0.0389(10) Uani 1 1 d . . .
H7A H -0.0548 0.6104 -0.0621 0.047 Uiso 1 1 calc R . .
H7B H -0.1064 0.5863 0.0716 0.047 Uiso 1 1 calc R . .
S2 S 0.51782(19) 1.22824(11) 0.24966(10) 0.0359(3) Uani 1 1 d . . .
O1 O 0.3525(5) 1.2138(3) 0.1391(3) 0.0534(8) Uani 1 1 d . . .
O2 O 0.4319(6) 1.1404(3) 0.3391(3) 0.0573(9) Uani 1 1 d . . .
O3 O 0.7664(5) 1.2385(3) 0.2293(3) 0.0491(8) Uani 1 1 d . . .
C8 C 0.5326(10) 1.4014(5) 0.3170(5) 0.0546(13) Uani 1 1 d . . .
F1 F 0.6112(6) 1.4961(3) 0.2427(3) 0.0863(11) Uani 1 1 d . . .
F2 F 0.3155(6) 1.4119(4) 0.3387(3) 0.0988(12) Uani 1 1 d . . .
F3 F 0.6807(7) 1.4328(3) 0.4192(3) 0.0880(11) 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'
N N 0.0061 0.0033 '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'
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
N1 Ag1 S1 153.02(9) . 2_575 ?
N1 Ag1 O3 97.77(11) . 1_455 ?
S1 Ag1 O3 93.44(8) 2_575 1_455 ?
N1 Ag1 O1 94.45(11) . . ?
S1 Ag1 O1 109.49(8) 2_575 . ?
O3 Ag1 O1 92.76(10) 1_455 . ?
N1 Ag1 Ag1 89.85(8) . 2_575 ?
S1 Ag1 Ag1 80.81(4) 2_575 2_575 ?
O3 Ag1 Ag1 171.91(8) 1_455 2_575 ?
O1 Ag1 Ag1 83.90(7) . 2_575 ?
C5 S1 C6 101.81(19) . . ?
C5 S1 Ag1 114.33(13) . 2_575 ?
C6 S1 Ag1 105.80(14) . 2_575 ?
C5 N1 C1 117.1(3) . . ?
C5 N1 Ag1 125.4(3) . . ?
C1 N1 Ag1 116.3(3) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 S1 117.3(3) . . ?
C4 C5 S1 120.0(3) . . ?
C7 C6 S1 114.3(3) . . ?
C7 C6 H6A 108.7 . . ?
S1 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
S1 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C7 111.8(4) . 2_565 ?
C6 C7 H7A 109.3 . . ?
C7 C7 H7A 109.3 2_565 . ?
C6 C7 H7B 109.3 . . ?
C7 C7 H7B 109.3 2_565 . ?
H7A C7 H7B 107.9 . . ?
O2 S2 O3 115.2(2) . . ?
O2 S2 O1 115.7(2) . . ?
O3 S2 O1 113.5(2) . . ?
O2 S2 C8 104.1(2) . . ?
O3 S2 C8 103.0(2) . . ?
O1 S2 C8 103.1(2) . . ?
S2 O1 Ag1 129.57(19) . . ?
S2 O3 Ag1 126.37(17) . 1_655 ?
F3 C8 F2 108.5(4) . . ?
F3 C8 F1 108.0(5) . . ?
F2 C8 F1 106.8(4) . . ?
F3 C8 S2 111.2(3) . . ?
F2 C8 S2 111.2(4) . . ?
F1 C8 S2 111.0(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
Ag1 N1 2.235(3) . ?
Ag1 S1 2.4660(12) 2_575 ?
Ag1 O3 2.515(3) 1_455 ?
Ag1 O1 2.537(3) . ?
Ag1 Ag1 2.8635(9) 2_575 ?
S1 C5 1.788(4) . ?
S1 C6 1.821(4) . ?
S1 Ag1 2.4660(12) 2_575 ?
N1 C5 1.333(5) . ?
N1 C1 1.345(5) . ?
C1 C2 1.364(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C6 C7 1.505(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.538(7) 2_565 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
S2 O2 1.417(3) . ?
S2 O3 1.440(3) . ?
S2 O1 1.441(3) . ?
S2 C8 1.819(5) . ?
O3 Ag1 2.515(3) 1_655 ?
C8 F3 1.309(5) . ?
C8 F2 1.316(5) . ?
C8 F1 1.324(6) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Ag1 N1 C5 97.7(3) 2_575 . . . ?
O3 Ag1 N1 C5 -148.7(3) 1_455 . . . ?
O1 Ag1 N1 C5 -55.3(3) . . . . ?
Ag1 Ag1 N1 C5 28.6(3) 2_575 . . . ?
S1 Ag1 N1 C1 -95.3(3) 2_575 . . . ?
O3 Ag1 N1 C1 18.4(3) 1_455 . . . ?
O1 Ag1 N1 C1 111.8(3) . . . . ?
Ag1 Ag1 N1 C1 -164.4(3) 2_575 . . . ?
C5 N1 C1 C2 -0.9(6) . . . . ?
Ag1 N1 C1 C2 -169.1(3) . . . . ?
N1 C1 C2 C3 1.8(7) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C1 N1 C5 C4 -0.4(6) . . . . ?
Ag1 N1 C5 C4 166.5(3) . . . . ?
C1 N1 C5 S1 -176.4(3) . . . . ?
Ag1 N1 C5 S1 -9.5(4) . . . . ?
C3 C4 C5 N1 0.9(6) . . . . ?
C3 C4 C5 S1 176.8(3) . . . . ?
C6 S1 C5 N1 -134.8(3) . . . . ?
Ag1 S1 C5 N1 -21.2(3) 2_575 . . . ?
C6 S1 C5 C4 49.1(4) . . . . ?
Ag1 S1 C5 C4 162.7(3) 2_575 . . . ?
C5 S1 C6 C7 65.9(3) . . . . ?
Ag1 S1 C6 C7 -53.8(3) 2_575 . . . ?
S1 C6 C7 C7 -178.2(4) . . . 2_565 ?
O2 S2 O1 Ag1 8.6(3) . . . . ?
O3 S2 O1 Ag1 145.0(2) . . . . ?
C8 S2 O1 Ag1 -104.4(3) . . . . ?
N1 Ag1 O1 S2 -27.5(3) . . . . ?
S1 Ag1 O1 S2 165.1(2) 2_575 . . . ?
O3 Ag1 O1 S2 70.5(3) 1_455 . . . ?
Ag1 Ag1 O1 S2 -116.9(2) 2_575 . . . ?
O2 S2 O3 Ag1 85.4(3) . . . 1_655 ?
O1 S2 O3 Ag1 -51.2(3) . . . 1_655 ?
C8 S2 O3 Ag1 -162.0(2) . . . 1_655 ?
O2 S2 C8 F3 59.7(5) . . . . ?
O3 S2 C8 F3 -60.8(5) . . . . ?
O1 S2 C8 F3 -179.0(4) . . . . ?
O2 S2 C8 F2 -61.2(4) . . . . ?
O3 S2 C8 F2 178.2(4) . . . . ?
O1 S2 C8 F2 60.0(4) . . . . ?
O2 S2 C8 F1 180.0(3) . . . . ?
O3 S2 C8 F1 59.4(4) . . . . ?
O1 S2 C8 F1 -58.8(4) . . . . ?
