#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179163 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/24/4312487.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_4312487
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 H20 Ag Cl N2 O4 S2'
_chemical_formula_weight         511.78
_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                 115.517(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.319(11)
_cell_length_b                   18.247(15)
_cell_length_c                   9.232(8)
_cell_measurement_reflns_used    619
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      2.55
_cell_volume                     2025(3)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4121
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0478P)²+2.6337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                1034
_reflns_number_total             1789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034454jsi20030429_113226.cif
_cod_data_source_block           020723e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               4312487
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 1.06135(4) 0.7500 0.0940(4) Uani 1 2 d S . .
S1 S 0.09050(17) 0.92968(9) 0.6201(2) 0.0989(6) Uani 1 1 d . . .
N1 N 0.1714(4) 1.0535(3) 0.7667(6) 0.0721(13) Uani 1 1 d . . .
C1 C 0.2495(6) 1.1043(4) 0.8377(8) 0.0939(19) Uani 1 1 d . . .
H1 H 0.2291 1.1485 0.8674 0.113 Uiso 1 1 calc R . .
C2 C 0.3582(6) 1.0936(6) 0.8681(9) 0.128(3) Uani 1 1 d . . .
H2 H 0.4112 1.1294 0.9207 0.153 Uiso 1 1 calc R . .
C3 C 0.3875(7) 1.0303(8) 0.8208(12) 0.158(5) Uani 1 1 d . . .
H3 H 0.4613 1.0223 0.8411 0.189 Uiso 1 1 calc R . .
C4 C 0.3092(7) 0.9779(6) 0.7431(9) 0.132(3) Uani 1 1 d . . .
H4 H 0.3281 0.9346 0.7077 0.158 Uiso 1 1 calc R . .
C5 C 0.2006(5) 0.9917(4) 0.7189(7) 0.0813(17) Uani 1 1 d . . .
C6 C 0.1524(8) 0.8414(4) 0.6992(11) 0.148(4) Uani 1 1 d . . .
H6A H 0.0986 0.8031 0.6460 0.178 Uiso 1 1 calc R . .
H6B H 0.2159 0.8337 0.6756 0.178 Uiso 1 1 calc R . .
C7 C 0.1891(9) 0.8358(4) 0.8749(12) 0.167(4) Uani 1 1 d . . .
H7A H 0.1290 0.8499 0.9018 0.201 Uiso 1 1 calc R . .
H7B H 0.2516 0.8683 0.9308 0.201 Uiso 1 1 calc R . .
C8 C 0.2234(13) 0.7557(7) 0.9255(12) 0.225(6) Uani 1 1 d . . .
H8A H 0.1567 0.7259 0.8856 0.270 Uiso 1 1 calc R . .
H8B H 0.2687 0.7390 0.8732 0.270 Uiso 1 1 calc R . .
Cl1 Cl 0.0000 0.26922(17) 0.7500 0.1197(10) Uani 1 2 d S . .
O1 O 0.0000 0.3355(7) 0.7500 0.267(8) Uani 1 2 d S . .
O2 O 0.1240(8) 0.2718(7) 0.8582(15) 0.140(4) Uani 0.50 1 d P . .
O3 O 0.019(2) 0.2119(6) 0.830(2) 0.220(11) Uani 0.50 1 d P . .
O4 O 0.0342(16) 0.2753(17) 0.617(3) 0.260(11) Uani 0.50 1 d P . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 N1 172.6(3) . 2_556 ?
C5 S1 C6 103.2(4) . . ?
C5 N1 C1 118.3(5) . . ?
C5 N1 Ag1 118.1(4) . . ?
C1 N1 Ag1 123.3(4) . . ?
N1 C1 C2 122.4(7) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.0(9) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.4(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 117.7(8) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 122.3(7) . . ?
N1 C5 S1 114.7(4) . . ?
C4 C5 S1 123.0(6) . . ?
C7 C6 S1 112.4(5) . . ?
C7 C6 H6A 109.1 . . ?
S1 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
S1 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 108.2(8) . . ?
C6 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C8 C8 C7 116.1(15) 7_567 . ?
C8 C8 H8A 108.3 7_567 . ?
C7 C8 H8A 108.3 . . ?
C8 C8 H8B 108.3 7_567 . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
O1 Cl1 O3 147.3(8) . 2_556 ?
O1 Cl1 O3 147.3(8) . . ?
O3 Cl1 O3 65.4(16) 2_556 . ?
O1 Cl1 O4 85.7(12) . 2_556 ?
O3 Cl1 O4 120.0(17) 2_556 2_556 ?
O3 Cl1 O4 68.0(14) . 2_556 ?
O1 Cl1 O4 85.7(12) . . ?
O3 Cl1 O4 68.0(14) 2_556 . ?
O3 Cl1 O4 120.0(17) . . ?
O4 Cl1 O4 171(2) 2_556 . ?
O1 Cl1 O2 88.2(5) . 2_556 ?
O3 Cl1 O2 75.6(11) 2_556 2_556 ?
O3 Cl1 O2 107.5(12) . 2_556 ?
O4 Cl1 O2 84.7(9) 2_556 2_556 ?
O4 Cl1 O2 95.0(9) . 2_556 ?
O1 Cl1 O2 88.2(5) . . ?
O3 Cl1 O2 107.5(12) 2_556 . ?
O3 Cl1 O2 75.6(11) . . ?
O4 Cl1 O2 95.0(9) 2_556 . ?
O4 Cl1 O2 84.7(9) . . ?
O2 Cl1 O2 176.4(9) 2_556 . ?
Cl1 O2 O3 44.9(6) . . ?
Cl1 O3 O3 57.3(8) . 2_556 ?
Cl1 O3 O4 63.5(11) . 2_556 ?
O3 O3 O4 110.1(19) 2_556 2_556 ?
Cl1 O3 O2 59.6(9) . . ?
O3 O3 O2 93(2) 2_556 . ?
O4 O3 O2 85.9(10) 2_556 . ?
Cl1 O4 O3 48.5(11) . 2_556 ?
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 2.225(5) . ?
Ag1 N1 2.225(5) 2_556 ?
S1 C5 1.764(7) . ?
S1 C6 1.813(7) . ?
N1 C5 1.330(7) . ?
N1 C1 1.335(8) . ?
C1 C2 1.364(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.351(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(9) . ?
C4 H4 0.9300 . ?
C6 C7 1.482(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.542(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.263(19) 7_567 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
Cl1 O1 1.210(12) . ?
Cl1 O3 1.242(13) 2_556 ?
Cl1 O3 1.242(13) . ?
Cl1 O4 1.48(2) 2_556 ?
Cl1 O4 1.48(2) . ?
Cl1 O2 1.518(9) 2_556 ?
Cl1 O2 1.518(9) . ?
O2 O3 1.71(2) . ?
O3 O3 1.34(4) 2_556 ?
O3 O4 1.54(3) 2_556 ?
O4 O3 1.54(3) 2_556 ?
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
N1 Ag1 N1 C5 21.7(4) 2_556 . . . ?
N1 Ag1 N1 C1 -150.9(5) 2_556 . . . ?
C5 N1 C1 C2 -2.7(9) . . . . ?
Ag1 N1 C1 C2 170.0(5) . . . . ?
N1 C1 C2 C3 2.0(12) . . . . ?
C1 C2 C3 C4 0.2(14) . . . . ?
C2 C3 C4 C5 -1.5(14) . . . . ?
C1 N1 C5 C4 1.3(9) . . . . ?
Ag1 N1 C5 C4 -171.7(5) . . . . ?
C1 N1 C5 S1 -177.8(4) . . . . ?
Ag1 N1 C5 S1 9.2(5) . . . . ?
C3 C4 C5 N1 0.7(11) . . . . ?
C3 C4 C5 S1 179.7(6) . . . . ?
C6 S1 C5 N1 -139.4(5) . . . . ?
C6 S1 C5 C4 41.5(7) . . . . ?
C5 S1 C6 C7 62.4(8) . . . . ?
S1 C6 C7 C8 171.4(9) . . . . ?
C6 C7 C8 C8 166.9(19) . . . 7_567 ?
O1 Cl1 O2 O3 151.3(10) . . . . ?
O3 Cl1 O2 O3 -58(2) 2_556 . . . ?
O4 Cl1 O2 O3 65.8(13) 2_556 . . . ?
O4 Cl1 O2 O3 -122.8(18) . . . . ?
O2 Cl1 O2 O3 151.3(10) 2_556 . . . ?
O1 Cl1 O3 O3 180.000(10) . . . 2_556 ?
O4 Cl1 O3 O3 141(3) 2_556 . . 2_556 ?
O4 Cl1 O3 O3 -42(3) . . . 2_556 ?
O2 Cl1 O3 O3 64(2) 2_556 . . 2_556 ?
O2 Cl1 O3 O3 -117(2) . . . 2_556 ?
O1 Cl1 O3 O4 39(3) . . . 2_556 ?
O3 Cl1 O3 O4 -141(3) 2_556 . . 2_556 ?
O4 Cl1 O3 O4 176.6(10) . . . 2_556 ?
O2 Cl1 O3 O4 -76.6(11) 2_556 . . 2_556 ?
O2 Cl1 O3 O4 101.6(10) . . . 2_556 ?
O1 Cl1 O3 O2 -63(2) . . . . ?
O3 Cl1 O3 O2 117(2) 2_556 . . . ?
O4 Cl1 O3 O2 -101.6(10) 2_556 . . . ?
O4 Cl1 O3 O2 75.0(14) . . . . ?
O2 Cl1 O3 O2 -178.2(5) 2_556 . . . ?
Cl1 O2 O3 O3 48.5(11) . . . 2_556 ?
Cl1 O2 O3 O4 -61.5(12) . . . 2_556 ?
O1 Cl1 O4 O3 -160.1(12) . . . 2_556 ?
O3 Cl1 O4 O3 41(2) . . . 2_556 ?
O4 Cl1 O4 O3 -160.1(12) 2_556 . . 2_556 ?
O2 Cl1 O4 O3 -72.2(12) 2_556 . . 2_556 ?
O2 Cl1 O4 O3 111.3(13) . . . 2_556 ?
