#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:43:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179593 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/57/4505797.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_4505797
loop_
_publ_author_name
'Bu, Xian-He'
'Hou, Wen-Feng'
'Du, Miao'
'Chen, Wei'
'Zhang, Ruo-Hua'
_publ_section_title
;
 Varying the Frameworks of Novel Silver(I) Coordination Polymers with
 Thioethers by Altering the Backbone or Terminal Groups of Ligands
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              303
_journal_paper_doi               10.1021/cg025510e
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C20 H18 Ag Cl O4 S2'
_chemical_formula_weight         529.78
_chemical_name_systematic
; 
 ? 
;
_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                 91.790(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.674(3)
_cell_length_b                   23.490(6)
_cell_length_c                   8.452(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2118.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1362
_diffrn_reflns_av_sigmaI/netI    0.2326
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8782
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1180
_reflns_number_total             3736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025510e_s2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2118.1(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505797
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 0.31669(7) 0.19286(3) 0.91273(11) 0.0672(3) Uani 1 1 d .
S1 S 0.5435(2) 0.18291(11) 0.8822(4) 0.0595(8) Uani 1 1 d .
S2 S 1.0912(2) 0.17293(11) 0.8827(4) 0.0612(9) Uani 1 1 d .
C1 C 0.5754(9) 0.1087(4) 0.8694(15) 0.054(3) Uani 1 1 d .
C2 C 0.5340(10) 0.0764(5) 0.7466(16) 0.078(4) Uani 1 1 d .
H2A H 0.4862 0.0930 0.6650 0.094 Uiso 1 1 calc R
C3 C 0.5619(14) 0.0185(7) 0.7405(19) 0.106(5) Uani 1 1 d .
H3A H 0.5339 -0.0043 0.6568 0.128 Uiso 1 1 calc R
C4 C 0.6336(17) -0.0030(7) 0.866(3) 0.124(6) Uani 1 1 d .
H4A H 0.6572 -0.0411 0.8629 0.149 Uiso 1 1 calc R
C5 C 0.6703(14) 0.0280(8) 0.990(2) 0.127(7) Uani 1 1 d .
H5A H 0.7126 0.0111 1.0753 0.153 Uiso 1 1 calc R
C6 C 0.6450(11) 0.0861(6) 0.9912(16) 0.086(4) Uani 1 1 d .
H6A H 0.6750 0.1090 1.0738 0.103 Uiso 1 1 calc R
C7 C 0.5731(8) 0.2097(4) 0.6867(12) 0.062(3) Uani 1 1 d .
H7A H 0.5069 0.1964 0.6148 0.075 Uiso 1 1 calc R
H7B H 0.5683 0.2509 0.6894 0.075 Uiso 1 1 calc R
C8 C 0.6970(9) 0.1931(4) 0.6206(13) 0.053(3) Uani 1 1 d .
C9 C 0.8093(9) 0.2101(4) 0.6946(13) 0.054(3) Uani 1 1 d .
H9A H 0.8073 0.2310 0.7878 0.065 Uiso 1 1 calc R
C10 C 0.9226(8) 0.1964(4) 0.6327(14) 0.050(3) Uani 1 1 d .
C11 C 0.9258(10) 0.1657(4) 0.4944(15) 0.065(3) Uani 1 1 d .
H11A H 1.0024 0.1562 0.4518 0.078 Uiso 1 1 calc R
C12 C 0.8157(11) 0.1490(4) 0.4188(15) 0.072(3) Uani 1 1 d .
H12A H 0.8168 0.1289 0.3241 0.087 Uiso 1 1 calc R
C13 C 0.7021(10) 0.1630(4) 0.4874(15) 0.063(3) Uani 1 1 d .
H13A H 0.6276 0.1509 0.4382 0.076 Uiso 1 1 calc R
C14 C 1.0448(8) 0.2160(4) 0.7124(12) 0.059(3) Uani 1 1 d .
H14A H 1.0358 0.2552 0.7459 0.071 Uiso 1 1 calc R
H14B H 1.1107 0.2146 0.6360 0.071 Uiso 1 1 calc R
C15 C 1.0832(10) 0.1029(4) 0.8030(14) 0.056(3) Uani 1 1 d .
C16 C 0.9847(11) 0.0681(6) 0.8422(16) 0.098(5) Uani 1 1 d .
H16A H 0.9240 0.0811 0.9099 0.117 Uiso 1 1 calc R
C17 C 0.9770(16) 0.0143(7) 0.781(2) 0.127(7) Uani 1 1 d .
H17A H 0.9123 -0.0097 0.8101 0.153 Uiso 1 1 calc R
C18 C 1.0620(19) -0.0045(8) 0.678(2) 0.133(9) Uani 1 1 d .
H18A H 1.0536 -0.0404 0.6324 0.160 Uiso 1 1 calc R
C19 C 1.1618(16) 0.0300(7) 0.641(2) 0.128(7) Uani 1 1 d .
H19A H 1.2226 0.0169 0.5736 0.153 Uiso 1 1 calc R
C20 C 1.1707(11) 0.0838(5) 0.7043(16) 0.082(4) Uani 1 1 d .
H20A H 1.2375 0.1072 0.6790 0.098 Uiso 1 1 calc R
Cl3 Cl 0.3072(3) 0.16208(13) 1.3247(4) 0.0623(8) Uani 1 1 d .
O1 O 0.3439(10) 0.2014(5) 1.2133(11) 0.175(5) Uani 1 1 d .
O2 O 0.1999(7) 0.1334(3) 1.2658(10) 0.107(3) Uani 1 1 d .
O3 O 0.2853(8) 0.1939(3) 1.4641(10) 0.114(3) Uani 1 1 d .
O4 O 0.3959(9) 0.1239(4) 1.3607(15) 0.206(7) 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'
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
S1 Ag1 S2 159.61(9) . 1_455
S1 Ag1 O1 91.7(3) . .
S2 Ag1 O1 101.4(2) 1_455 .
C1 S1 C7 104.3(5) . .
C1 S1 Ag1 106.9(3) . .
C7 S1 Ag1 105.3(3) . .
C15 S2 C14 101.9(5) . .
C15 S2 Ag1 104.5(4) . 1_655
C14 S2 Ag1 102.6(3) . 1_655
C2 C1 C6 121.5(11) . .
C2 C1 S1 122.6(10) . .
C6 C1 S1 115.9(11) . .
C1 C2 C3 120.8(12) . .
C4 C3 C2 116.3(15) . .
C5 C4 C3 123.2(17) . .
C4 C5 C6 119.6(16) . .
C1 C6 C5 118.5(13) . .
C8 C7 S1 115.5(7) . .
C13 C8 C9 118.3(10) . .
C13 C8 C7 120.7(10) . .
C9 C8 C7 120.9(11) . .
C10 C9 C8 121.3(10) . .
C9 C10 C11 119.5(10) . .
C9 C10 C14 121.1(11) . .
C11 C10 C14 119.4(9) . .
C10 C11 C12 120.0(10) . .
C11 C12 C13 118.6(11) . .
C8 C13 C12 122.2(11) . .
C10 C14 S2 113.1(6) . .
C20 C15 C16 120.0(11) . .
C20 C15 S2 121.0(10) . .
C16 C15 S2 119.0(11) . .
C17 C16 C15 119.6(14) . .
C18 C17 C16 120.8(17) . .
C17 C18 C19 119.5(19) . .
C20 C19 C18 119.7(18) . .
C15 C20 C19 120.3(13) . .
O4 Cl3 O1 113.0(8) . .
O4 Cl3 O2 108.8(6) . .
O1 Cl3 O2 108.9(6) . .
O4 Cl3 O3 107.4(6) . .
O1 Cl3 O3 105.7(6) . .
O2 Cl3 O3 113.1(5) . .
Cl3 O1 Ag1 126.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S1 2.454(3) .
Ag1 S2 2.457(3) 1_455
Ag1 O1 2.556(10) .
S1 C1 1.780(10) .
S1 C7 1.805(10) .
S2 C15 1.780(11) .
S2 C14 1.815(9) .
S2 Ag1 2.457(3) 1_655
C1 C2 1.349(13) .
C1 C6 1.358(13) .
C2 C3 1.393(14) .
C3 C4 1.383(18) .
C4 C5 1.326(19) .
C5 C6 1.391(17) .
C7 C8 1.503(12) .
C8 C13 1.332(13) .
C8 C9 1.392(12) .
C9 C10 1.371(12) .
C10 C11 1.375(13) .
C10 C14 1.520(11) .
C11 C12 1.377(12) .
C12 C13 1.399(13) .
C15 C20 1.348(14) .
C15 C16 1.380(13) .
C16 C17 1.368(16) .
C17 C18 1.35(2) .
C18 C19 1.38(2) .
C19 C20 1.374(16) .
Cl3 O4 1.333(8) .
Cl3 O1 1.384(9) .
Cl3 O2 1.406(7) .
Cl3 O3 1.421(8) .
