#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:43:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179593 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/57/4505798.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_4505798
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            'C34 H40 Ag Cl O4 S4'
_chemical_formula_weight         784.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 103.533(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2013(14)
_cell_length_b                   10.1824(17)
_cell_length_c                   19.267(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1755.0(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7059
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.243
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0636P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                4563
_reflns_number_total             4776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025510e_s3.cif
_cod_data_source_block           3
_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_sg_symbol_H-M      Pn
_cod_database_code               4505798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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 0.456774(18) 0.18971(3) 1.026113(14) 0.05079(11) Uani 1 1 d .
S1 S 0.41964(11) 0.19297(9) 1.15959(6) 0.0419(2) Uani 1 1 d .
S2 S 0.65541(11) 0.00512(10) 1.03846(6) 0.0467(2) Uani 1 1 d .
S3 S 0.18984(12) 0.16133(10) 0.94166(6) 0.0482(2) Uani 1 1 d .
S4 S 0.52301(13) 0.43480(10) 1.01629(6) 0.0534(3) Uani 1 1 d .
C1 C 0.2945(5) 0.3277(4) 1.1697(3) 0.0512(10) Uani 1 1 d .
H1A H 0.2850 0.3314 1.2187 0.061 Uiso 1 1 calc R
H1B H 0.3364 0.4104 1.1586 0.061 Uiso 1 1 calc R
C2 C 0.1405(5) 0.3079(4) 1.1199(3) 0.0537(11) Uani 1 1 d .
H2A H 0.0759 0.3795 1.1268 0.064 Uiso 1 1 calc R
H2B H 0.1503 0.3116 1.0709 0.064 Uiso 1 1 calc R
C3 C 0.0677(5) 0.1797(4) 1.1314(3) 0.0507(10) Uani 1 1 d .
H3A H 0.0647 0.1722 1.1812 0.061 Uiso 1 1 calc R
H3B H 0.1272 0.1075 1.1202 0.061 Uiso 1 1 calc R
C4 C 0.9082(5) 0.1692(4) 1.0848(3) 0.0505(10) Uani 1 1 d .
H4A H 0.8474 0.2395 1.0969 0.061 Uiso 1 1 calc R
H4B H 0.9104 0.1789 1.0350 0.061 Uiso 1 1 calc R
C5 C 0.8396(5) 0.0377(4) 1.0958(2) 0.0493(9) Uani 1 1 d .
H5A H 0.8321 0.0322 1.1452 0.059 Uiso 1 1 calc R
H5B H 0.9071 -0.0312 1.0883 0.059 Uiso 1 1 calc R
C6 C 0.1474(5) -0.0148(4) 0.9405(3) 0.0519(10) Uani 1 1 d .
H6A H 0.0917 -0.0325 0.9765 0.062 Uiso 1 1 calc R
H6B H 0.0834 -0.0369 0.8945 0.062 Uiso 1 1 calc R
C7 C 0.2803(5) -0.1015(4) 0.9538(3) 0.0502(10) Uani 1 1 d .
H7A H 0.3389 -0.0859 1.0019 0.060 Uiso 1 1 calc R
H7B H 0.3416 -0.0775 0.9211 0.060 Uiso 1 1 calc R
C8 C 0.2445(4) -0.2478(4) 0.9453(2) 0.0488(10) Uani 1 1 d .
H8A H 0.1707 -0.2705 0.9720 0.059 Uiso 1 1 calc R
H8B H 0.2027 -0.2677 0.8954 0.059 Uiso 1 1 calc R
C9 C 0.3842(5) -0.3282(4) 0.9722(3) 0.0532(11) Uani 1 1 d .
H9A H 0.4292 -0.3025 1.0209 0.064 Uiso 1 1 calc R
H9B H 0.4551 -0.3080 0.9435 0.064 Uiso 1 1 calc R
C10 C 0.3574(5) 0.5252(4) 0.9701(3) 0.0542(10) Uani 1 1 d .
H10A H 0.3289 0.4964 0.9208 0.065 Uiso 1 1 calc R
H10B H 0.2754 0.5057 0.9922 0.065 Uiso 1 1 calc R
C11 C 0.5983(4) 0.2467(4) 1.2083(2) 0.0422(8) Uani 1 1 d .
C12 C 0.6482(5) 0.3748(5) 1.2098(3) 0.0621(12) Uani 1 1 d .
H12A H 0.5842 0.4409 1.1877 0.074 Uiso 1 1 calc R
C13 C 0.7950(6) 0.4046(5) 1.2447(3) 0.0715(14) Uani 1 1 d .
H13A H 0.8284 0.4909 1.2460 0.086 Uiso 1 1 calc R
C14 C 0.8895(6) 0.3089(5) 1.2767(3) 0.0646(13) Uani 1 1 d .
H14A H 0.9877 0.3299 1.2990 0.078 Uiso 1 1 calc R
C15 C 0.8419(6) 0.1815(4) 1.2766(3) 0.0565(12) Uani 1 1 d .
H15A H 0.9078 0.1168 1.2990 0.068 Uiso 1 1 calc R
C16 C 0.6962(5) 0.1485(5) 1.2434(3) 0.0505(10) Uani 1 1 d .
H16A H 0.6633 0.0623 1.2442 0.061 Uiso 1 1 calc R
C17 C 0.7017(4) -0.0152(4) 0.9543(2) 0.0427(8) Uani 1 1 d .
C18 C 0.7028(4) 0.0904(4) 0.9089(2) 0.0499(9) Uani 1 1 d .
H18A H 0.6820 0.1745 0.9228 0.060 Uiso 1 1 calc R
C19 C 0.7347(5) 0.0707(5) 0.8434(3) 0.0608(12) Uani 1 1 d .
H19A H 0.7340 0.1413 0.8127 0.073 Uiso 1 1 calc R
C20 C 0.7678(5) -0.0541(6) 0.8232(3) 0.0692(14) Uani 1 1 d .
H20A H 0.7882 -0.0674 0.7787 0.083 Uiso 1 1 calc R
C21 C 0.7707(6) -0.1593(6) 0.8690(4) 0.0698(15) Uani 1 1 d .
H21A H 0.7959 -0.2423 0.8554 0.084 Uiso 1 1 calc R
C22 C 0.7363(5) -0.1425(4) 0.9353(3) 0.0545(10) Uani 1 1 d .
H22A H 0.7363 -0.2133 0.9658 0.065 Uiso 1 1 calc R
C23 C 0.2004(5) 0.1893(3) 0.8516(3) 0.0443(9) Uani 1 1 d .
C24 C 0.3343(6) 0.1767(4) 0.8310(3) 0.0534(11) Uani 1 1 d .
H24A H 0.4210 0.1534 0.8643 0.064 Uiso 1 1 calc R
C25 C 0.3387(7) 0.1989(5) 0.7602(3) 0.0667(13) Uani 1 1 d .
H25A H 0.4287 0.1906 0.7465 0.080 Uiso 1 1 calc R
C26 C 0.2147(8) 0.2321(5) 0.7114(3) 0.0745(15) Uani 1 1 d .
H26A H 0.2189 0.2471 0.6643 0.089 Uiso 1 1 calc R
C27 C 0.0808(7) 0.2440(6) 0.7314(3) 0.0766(15) Uani 1 1 d .
H27A H -0.0055 0.2659 0.6974 0.092 Uiso 1 1 calc R
C28 C 0.0737(6) 0.2238(5) 0.8011(3) 0.0631(13) Uani 1 1 d .
H28A H -0.0168 0.2334 0.8142 0.076 Uiso 1 1 calc R
C29 C 0.6523(5) 0.4593(4) 0.9620(3) 0.0486(9) Uani 1 1 d .
C30 C 0.7952(5) 0.4968(5) 0.9964(3) 0.0645(13) Uani 1 1 d .
H30A H 0.8167 0.5133 1.0452 0.077 Uiso 1 1 calc R
C31 C 0.9048(7) 0.5101(6) 0.9607(5) 0.089(2) Uani 1 1 d .
H31A H 1.0005 0.5349 0.9850 0.107 Uiso 1 1 calc R
C32 C 0.8750(8) 0.4871(6) 0.8894(6) 0.101(3) Uani 1 1 d .
H32A H 0.9513 0.4947 0.8654 0.121 Uiso 1 1 calc R
C33 C 0.7312(9) 0.4521(5) 0.8513(4) 0.089(2) Uani 1 1 d .
H33A H 0.7113 0.4386 0.8022 0.107 Uiso 1 1 calc R
C34 C 0.6153(6) 0.4375(4) 0.8889(3) 0.0615(12) Uani 1 1 d .
H34A H 0.5186 0.4142 0.8652 0.074 Uiso 1 1 calc R
Cl1 Cl 0.13323(18) 0.71459(14) 0.13644(7) 0.0706(3) Uani 1 1 d .
O1 O 0.2296(6) 0.6335(5) 0.1105(3) 0.0996(14) Uani 1 1 d .
O2 O 0.0163(11) 0.7520(11) 0.0840(5) 0.232(6) Uani 1 1 d .
O3 O 0.0557(19) 0.6315(13) 0.1725(9) 0.293(8) Uani 1 1 d .
O4 O 0.1852(11) 0.8015(13) 0.1838(8) 0.281(10) 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'
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'
S S 0.1246 0.1234 '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
S4 Ag1 S2 122.20(4) . .
S4 Ag1 S3 105.25(4) . .
S2 Ag1 S3 120.93(4) . .
S4 Ag1 S1 98.27(3) . .
S2 Ag1 S1 99.60(3) . .
S3 Ag1 S1 106.62(4) . .
C11 S1 C1 103.9(2) . .
C11 S1 Ag1 101.62(13) . .
C1 S1 Ag1 109.68(17) . .
C17 S2 C5 100.76(19) . .
C17 S2 Ag1 108.29(13) . .
C5 S2 Ag1 117.31(15) . .
C23 S3 C6 101.8(2) . .
C23 S3 Ag1 109.24(15) . .
C6 S3 Ag1 106.30(15) . .
C29 S4 C10 103.9(2) . .
C29 S4 Ag1 112.38(14) . .
C10 S4 Ag1 109.78(14) . .
C2 C1 S1 110.4(3) . .
C3 C2 C1 113.7(4) . .
C2 C3 C4 111.8(4) . 1_455
C5 C4 C3 110.6(3) . 1_655
C4 C5 S2 115.7(3) . .
C7 C6 S3 114.5(3) . .
C6 C7 C8 114.5(3) . .
C9 C8 C7 110.3(3) . .
C8 C9 C10 113.9(4) . 1_545
C9 C10 S4 111.9(3) 1_565 .
C12 C11 C16 119.2(4) . .
C12 C11 S1 124.3(3) . .
C16 C11 S1 116.3(3) . .
C11 C12 C13 119.7(4) . .
C14 C13 C12 120.6(5) . .
C13 C14 C15 120.7(5) . .
C14 C15 C16 120.4(4) . .
C15 C16 C11 119.4(4) . .
C18 C17 C22 121.1(4) . .
C18 C17 S2 121.5(3) . .
C22 C17 S2 117.5(3) . .
C19 C18 C17 120.0(4) . .
C18 C19 C20 120.0(5) . .
C21 C20 C19 120.3(5) . .
C20 C21 C22 120.9(5) . .
C21 C22 C17 117.7(5) . .
C28 C23 C24 118.9(5) . .
C28 C23 S3 119.9(4) . .
C24 C23 S3 121.2(4) . .
C23 C24 C25 119.8(5) . .
C26 C25 C24 120.8(5) . .
C25 C26 C27 119.7(5) . .
C28 C27 C26 120.6(5) . .
C27 C28 C23 120.1(5) . .
C30 C29 C34 120.8(5) . .
C30 C29 S4 116.8(4) . .
C34 C29 S4 122.4(4) . .
C31 C30 C29 121.5(6) . .
C30 C31 C32 119.9(7) . .
C31 C32 C33 121.1(6) . .
C32 C33 C34 119.1(7) . .
C29 C34 C33 117.5(6) . .
O4 Cl1 O2 116.0(8) . .
O4 Cl1 O1 120.3(5) . .
O2 Cl1 O1 111.3(5) . .
O4 Cl1 O3 102.4(11) . .
O2 Cl1 O3 97.6(10) . .
O1 Cl1 O3 105.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S4 2.5863(12) .
Ag1 S2 2.5935(11) .
Ag1 S3 2.6255(12) .
Ag1 S1 2.6726(11) .
S1 C11 1.778(4) .
S1 C1 1.831(4) .
S2 C17 1.783(4) .
S2 C5 1.824(4) .
S3 C23 1.783(5) .
S3 C6 1.835(4) .
S4 C29 1.776(4) .
S4 C10 1.824(5) .
C1 C2 1.527(6) .
C2 C3 1.507(6) .
C3 C4 1.534(6) 1_455
C4 C5 1.517(6) .
C4 C3 1.534(6) 1_655
C6 C7 1.481(6) .
C7 C8 1.527(6) .
C8 C9 1.510(6) .
C9 C10 1.512(5) 1_545
C10 C9 1.512(5) 1_565
C11 C12 1.381(7) .
C11 C16 1.408(7) .
C12 C13 1.394(7) .
C13 C14 1.355(7) .
C14 C15 1.368(6) .
C15 C16 1.385(7) .
C17 C18 1.387(6) .
C17 C22 1.404(6) .
C18 C19 1.376(7) .
C19 C20 1.384(8) .
C20 C21 1.384(9) .
C21 C22 1.396(8) .
C23 C28 1.377(7) .
C23 C24 1.387(7) .
C24 C25 1.393(8) .
C25 C26 1.340(9) .
C26 C27 1.379(9) .
C27 C28 1.376(8) .
C29 C30 1.381(7) .
C29 C34 1.387(7) .
C30 C31 1.354(9) .
C31 C32 1.357(11) .
C32 C33 1.400(11) .
C33 C34 1.430(8) .
Cl1 O4 1.280(7) .
Cl1 O2 1.346(7) .
Cl1 O1 1.388(4) .
Cl1 O3 1.392(12) .
