#------------------------------------------------------------------------------
#$Date: 2021-02-18 12:38:07 +0200 (Thu, 18 Feb 2021) $
#$Revision: 262070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560475.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_1560475
loop_
_publ_author_name
'Chen, Wen-Hua'
'Yan, Hao-Jie'
'Chen, Hui'
'Liu, Rui-Heng'
'Li, Ai-Min'
'Wang, Guo'
'Wan, Chong-Qing'
_publ_section_title
;
 Structure and properties of silver sulfate complexes derived from
 dipyridyl methylthio ligands with secondary donor site
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              24
_journal_page_last               31
_journal_paper_doi               10.1016/j.jssc.2017.03.012
_journal_volume                  250
_journal_year                    2017
_chemical_formula_sum            'C22 H22 Ag2 N4 O5 S3'
_chemical_formula_weight         734.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                94.773(2)
_cell_angle_beta                 107.039(2)
_cell_angle_gamma                101.150(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2928(3)
_cell_length_b                   12.4583(4)
_cell_length_c                   14.6523(5)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     1573.47(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19283
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0068(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1772P)²+0.0518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2751
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3260
_reflns_number_total             5527
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1560475
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.91684(7) 0.49229(7) 0.58580(5) 0.0928(4) Uani 1 1 d . . . . .
Ag2 Ag 1.11004(11) 1.09879(8) 0.96912(9) 0.1287(5) Uani 1 1 d . . . . .
S1 S 1.5498(2) 0.73428(17) 0.96682(16) 0.0748(6) Uani 1 1 d . . . . .
S2 S 0.2778(2) 0.53519(19) 0.24752(16) 0.0742(6) Uani 1 1 d . . . . .
N1 N 1.1157(7) 0.4858(6) 0.7054(4) 0.0650(16) Uani 1 1 d . . . . .
N2 N 1.2333(8) 0.9682(6) 0.9625(7) 0.085(2) Uani 1 1 d . . . . .
N3 N 0.7173(8) 0.5095(6) 0.4741(5) 0.0726(18) Uani 1 1 d . . . . .
N4 N 0.0080(8) 0.7662(6) 0.0345(6) 0.0738(19) Uani 1 1 d . . . . .
C1 C 1.4258(9) 0.8779(6) 1.0447(6) 0.065(2) Uani 1 1 d . . . . .
H1A H 1.4939 0.8671 1.1020 0.078 Uiso 1 1 calc R U . . .
C2 C 1.3327(10) 0.9497(7) 1.0469(8) 0.081(2) Uani 1 1 d . . . . .
H2A H 1.3364 0.9864 1.1057 0.097 Uiso 1 1 calc R U . . .
C3 C 1.2298(10) 0.9128(7) 0.8807(8) 0.079(2) Uani 1 1 d . . . . .
H3A H 1.1622 0.9232 0.8230 0.095 Uiso 1 1 calc R U . . .
C4 C 1.3211(9) 0.8419(7) 0.8785(7) 0.079(2) Uani 1 1 d . . . . .
H4A H 1.3160 0.8054 0.8192 0.094 Uiso 1 1 calc R U . . .
C5 C 1.4199(8) 0.8221(6) 0.9597(6) 0.0634(19) Uani 1 1 d . . . . .
C6 C 1.5055(10) 0.6657(7) 0.8449(6) 0.075(2) Uani 1 1 d . . . . .
H6A H 1.4887 0.7197 0.8011 0.090 Uiso 1 1 calc R U . . .
H6B H 1.5946 0.6390 0.8397 0.090 Uiso 1 1 calc R U . . .
C7 C 1.3676(8) 0.5709(6) 0.8127(6) 0.0604(18) Uani 1 1 d . . . . .
C8 C 1.2386(8) 0.5712(7) 0.7379(5) 0.0624(19) Uani 1 1 d . . . . .
H8A H 1.2362 0.6341 0.7081 0.075 Uiso 1 1 calc R U . . .
C9 C 1.1185(9) 0.3957(7) 0.7479(6) 0.073(2) Uani 1 1 d . . . . .
H9A H 1.0333 0.3362 0.7253 0.088 Uiso 1 1 calc R U . . .
C10 C 1.2408(10) 0.3868(8) 0.8229(6) 0.077(2) Uani 1 1 d . . . . .
H10A H 1.2399 0.3224 0.8508 0.093 Uiso 1 1 calc R U . . .
C11 C 1.3664(10) 0.4758(7) 0.8565(6) 0.071(2) Uani 1 1 d . . . . .
H11A H 1.4505 0.4723 0.9086 0.086 Uiso 1 1 calc R U . . .
C12 C 0.7073(9) 0.6045(8) 0.4416(6) 0.072(2) Uani 1 1 d . . . . .
H12A H 0.7921 0.6642 0.4654 0.086 Uiso 1 1 calc R U . . .
C13 C 0.5769(10) 0.6188(7) 0.3743(6) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.5730 0.6872 0.3538 0.085 Uiso 1 1 calc R U . . .
C14 C 0.4532(8) 0.5310(7) 0.3381(5) 0.0615(18) Uani 1 1 d . . . . .
C15 C 0.4616(9) 0.4316(7) 0.3712(5) 0.0613(18) Uani 1 1 d . . . . .
H15A H 0.3774 0.3714 0.3480 0.074 Uiso 1 1 calc R U . . .
C16 C 0.5914(10) 0.4216(7) 0.4369(6) 0.069(2) Uani 1 1 d . . . . .
H16A H 0.5966 0.3537 0.4579 0.083 Uiso 1 1 calc R U . . .
C17 C 0.3199(10) 0.6665(7) 0.2105(7) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.3242 0.7239 0.2608 0.101 Uiso 1 1 calc R U . . .
H17B H 0.4204 0.6785 0.2008 0.101 Uiso 1 1 calc R U . . .
C18 C 0.1999(8) 0.6744(7) 0.1186(6) 0.0649(19) Uani 1 1 d . . . . .
C19 C 0.1105(10) 0.7498(7) 0.1155(7) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.1210 0.7926 0.1732 0.089 Uiso 1 1 calc R U . . .
C20 C -0.0039(10) 0.7029(8) -0.0458(8) 0.081(3) Uani 1 1 d . . . . .
H20A H -0.0715 0.7137 -0.1033 0.098 Uiso 1 1 calc R U . . .
C21 C 0.0749(10) 0.6244(8) -0.0495(7) 0.080(2) Uani 1 1 d . . . . .
H21A H 0.0592 0.5797 -0.1073 0.095 Uiso 1 1 calc R U . . .
C22 C 0.1801(9) 0.6117(7) 0.0349(6) 0.067(2) Uani 1 1 d . . . . .
H22A H 0.2384 0.5590 0.0340 0.081 Uiso 1 1 calc R U . . .
S3' S 1.1550(15) 0.7842(9) 0.5441(13) 0.228(7) Uani 0.5 1 d D U P . .
O1' O 1.299(2) 0.8153(18) 0.6271(16) 0.168(7) Uani 0.5 1 d D U P . .
O4' O 1.163(3) 0.748(2) 0.4470(15) 0.221(13) Uani 0.5 1 d D U P . .
O3' O 1.056(3) 0.7049(19) 0.585(2) 0.311(17) Uani 0.5 1 d D U P . .
O2' O 1.065(4) 0.860(2) 0.505(3) 0.290(16) Uani 0.5 1 d D U P . .
S3 S 0.7752(9) 0.8956(7) 0.7451(6) 0.123(2) Uani 0.5 1 d D U P . .
O3 O 0.886(3) 0.9992(17) 0.780(2) 0.222(12) Uani 0.5 1 d D U P . .
O4 O 0.606(2) 0.902(3) 0.719(2) 0.247(13) Uani 0.5 1 d D U P . .
O2 O 0.833(3) 0.809(2) 0.698(3) 0.278(15) Uani 0.5 1 d D U P . .
O1 O 0.805(2) 0.8606(19) 0.8273(11) 0.138(6) Uani 0.5 1 d D U P . .
O1WA O 0.648(4) 0.873(3) 1.272(3) 0.35(3) Uani 0.5 1 d . . P . .
O1WB O 0.961(6) 0.885(2) 1.278(4) 0.35(3) Uani 0.5 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'
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
N3 Ag1 N1 175.5(3) . .
N3 Ag1 Ag1 84.01(19) . 2_766
N1 Ag1 Ag1 98.72(18) . 2_766
N4 Ag2 N2 175.3(3) 2_676 .
N4 Ag2 Ag2 103.73(18) 2_676 2_777
N2 Ag2 Ag2 80.09(19) . 2_777
C5 S1 C6 105.5(4) . .
C17 S2 C14 103.8(4) . .
C9 N1 C8 118.4(6) . .
C9 N1 Ag1 120.3(5) . .
C8 N1 Ag1 121.3(5) . .
C3 N2 C2 117.8(8) . .
C3 N2 Ag2 123.3(6) . .
C2 N2 Ag2 118.6(7) . .
C12 N3 C16 117.8(7) . .
C12 N3 Ag1 121.9(6) . .
C16 N3 Ag1 120.2(6) . .
C20 N4 C19 115.7(7) . .
C20 N4 Ag2 121.3(6) . 2_676
C19 N4 Ag2 122.6(7) . 2_676
C5 C1 C2 120.6(8) . .
C5 C1 H1A 119.7 . .
C2 C1 H1A 119.7 . .
C1 C2 N2 120.4(9) . .
C1 C2 H2A 119.8 . .
N2 C2 H2A 119.8 . .
N2 C3 C4 121.9(9) . .
N2 C3 H3A 119.1 . .
C4 C3 H3A 119.1 . .
C3 C4 C5 121.8(9) . .
C3 C4 H4A 119.1 . .
C5 C4 H4A 119.1 . .
C4 C5 C1 117.5(8) . .
C4 C5 S1 126.5(7) . .
C1 C5 S1 116.0(6) . .
C7 C6 S1 114.9(6) . .
C7 C6 H6A 108.6 . .
S1 C6 H6A 108.6 . .
C7 C6 H6B 108.6 . .
S1 C6 H6B 108.6 . .
H6A C6 H6B 107.5 . .
C8 C7 C11 116.7(7) . .
C8 C7 C6 122.3(7) . .
C11 C7 C6 121.0(7) . .
N1 C8 C7 123.5(7) . .
N1 C8 H8A 118.2 . .
C7 C8 H8A 118.2 . .
N1 C9 C10 122.8(8) . .
N1 C9 H9A 118.6 . .
C10 C9 H9A 118.6 . .
C9 C10 C11 118.3(8) . .
C9 C10 H10A 120.8 . .
C11 C10 H10A 120.8 . .
C10 C11 C7 120.3(7) . .
C10 C11 H11A 119.9 . .
C7 C11 H11A 119.9 . .
N3 C12 C13 122.7(8) . .
N3 C12 H12A 118.6 . .
C13 C12 H12A 118.6 . .
C14 C13 C12 118.8(8) . .
C14 C13 H13A 120.6 . .
C12 C13 H13A 120.6 . .
C13 C14 C15 119.2(7) . .
C13 C14 S2 124.2(6) . .
C15 C14 S2 116.6(6) . .
C16 C15 C14 119.8(8) . .
C16 C15 H15A 120.1 . .
C14 C15 H15A 120.1 . .
C15 C16 N3 121.7(8) . .
C15 C16 H16A 119.2 . .
N3 C16 H16A 119.2 . .
C18 C17 S2 111.3(6) . .
C18 C17 H17A 109.4 . .
S2 C17 H17A 109.4 . .
C18 C17 H17B 109.4 . .
S2 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C22 C18 C19 116.8(8) . .
C22 C18 C17 121.9(8) . .
C19 C18 C17 121.3(8) . .
N4 C19 C18 124.3(9) . .
N4 C19 H19A 117.8 . .
C18 C19 H19A 117.8 . .
N4 C20 C21 124.3(8) . .
N4 C20 H20A 117.9 . .
C21 C20 H20A 117.9 . .
C20 C21 C22 117.8(9) . .
C20 C21 H21A 121.1 . .
C22 C21 H21A 121.1 . .
C18 C22 C21 121.0(8) . .
C18 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
O2' S3' O1' 124(2) . .
O2' S3' O4' 90(2) . .
O1' S3' O4' 119.1(16) . .
O2' S3' O3' 107(2) . .
O1' S3' O3' 100.0(15) . .
O4' S3' O3' 117.6(18) . .
O1 S3 O3 94.9(17) . .
O1 S3 O2 95(2) . .
O3 S3 O2 113.8(15) . .
O1 S3 O4 105.0(16) . .
O3 S3 O4 115.5(17) . .
O2 S3 O4 124.5(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.144(6) .
Ag1 N1 2.162(6) .
Ag1 Ag1 3.3153(16) 2_766
Ag2 N4 2.175(7) 2_676
Ag2 N2 2.175(7) .
Ag2 Ag2 3.2509(19) 2_777
S1 C5 1.767(8) .
S1 C6 1.809(9) .
S2 C17 1.774(9) .
S2 C14 1.788(7) .
N1 C9 1.330(11) .
N1 C8 1.338(10) .
N2 C3 1.321(12) .
N2 C2 1.377(13) .
N3 C12 1.322(11) .
N3 C16 1.376(11) .
N4 C20 1.324(12) .
N4 C19 1.346(11) .
N4 Ag2 2.175(7) 2_676
C1 C5 1.356(11) .
C1 C2 1.364(12) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C4 1.343(12) .
C3 H3A 0.9300 .
C4 C5 1.347(11) .
C4 H4A 0.9300 .
C6 C7 1.493(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.368(10) .
C7 C11 1.393(11) .
C8 H8A 0.9300 .
C9 C10 1.359(12) .
C9 H9A 0.9300 .
C10 C11 1.381(12) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 C13 1.373(12) .
C12 H12A 0.9300 .
C13 C14 1.363(11) .
C13 H13A 0.9300 .
C14 C15 1.375(11) .
C15 C16 1.340(11) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.500(11) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C22 1.342(11) .
C18 C19 1.364(12) .
C19 H19A 0.9300 .
C20 C21 1.337(14) .
C20 H20A 0.9300 .
C21 C22 1.376(13) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
S3' O2' 1.429(17) .
S3' O1' 1.480(16) .
S3' O4' 1.484(18) .
S3' O3' 1.500(18) .
S3 O1 1.286(13) .
S3 O3 1.432(17) .
S3 O2 1.497(19) .
S3 O4 1.526(18) .
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
C5 C1 C2 N2 -1.2(12) . . . .
C3 N2 C2 C1 1.2(12) . . . .
Ag2 N2 C2 C1 -172.2(6) . . . .
C2 N2 C3 C4 -1.1(13) . . . .
Ag2 N2 C3 C4 172.0(7) . . . .
N2 C3 C4 C5 0.9(14) . . . .
C3 C4 C5 C1 -0.9(13) . . . .
C3 C4 C5 S1 -178.1(7) . . . .
C2 C1 C5 C4 1.0(11) . . . .
C2 C1 C5 S1 178.5(6) . . . .
C6 S1 C5 C4 -6.5(8) . . . .
C6 S1 C5 C1 176.3(6) . . . .
C5 S1 C6 C7 -79.5(7) . . . .
S1 C6 C7 C8 116.9(8) . . . .
S1 C6 C7 C11 -64.9(9) . . . .
C9 N1 C8 C7 0.0(12) . . . .
Ag1 N1 C8 C7 -179.5(6) . . . .
C11 C7 C8 N1 -0.8(12) . . . .
C6 C7 C8 N1 177.5(7) . . . .
C8 N1 C9 C10 0.1(13) . . . .
Ag1 N1 C9 C10 179.6(7) . . . .
N1 C9 C10 C11 0.6(14) . . . .
C9 C10 C11 C7 -1.3(13) . . . .
C8 C7 C11 C10 1.4(12) . . . .
C6 C7 C11 C10 -176.9(8) . . . .
C16 N3 C12 C13 1.0(12) . . . .
Ag1 N3 C12 C13 -176.0(6) . . . .
N3 C12 C13 C14 -1.1(13) . . . .
C12 C13 C14 C15 1.2(12) . . . .
C12 C13 C14 S2 -178.0(6) . . . .
C17 S2 C14 C13 7.7(8) . . . .
C17 S2 C14 C15 -171.5(6) . . . .
C13 C14 C15 C16 -1.2(11) . . . .
S2 C14 C15 C16 178.0(6) . . . .
C14 C15 C16 N3 1.2(12) . . . .
C12 N3 C16 C15 -1.1(12) . . . .
Ag1 N3 C16 C15 176.0(6) . . . .
C14 S2 C17 C18 166.5(7) . . . .
S2 C17 C18 C22 -65.6(10) . . . .
S2 C17 C18 C19 117.6(8) . . . .
C20 N4 C19 C18 0.5(12) . . . .
Ag2 N4 C19 C18 -172.1(6) 2_676 . . .
C22 C18 C19 N4 -1.5(13) . . . .
C17 C18 C19 N4 175.4(8) . . . .
C19 N4 C20 C21 1.8(13) . . . .
Ag2 N4 C20 C21 174.5(7) 2_676 . . .
N4 C20 C21 C22 -2.9(14) . . . .
C19 C18 C22 C21 0.4(12) . . . .
C17 C18 C22 C21 -176.5(8) . . . .
C20 C21 C22 C18 1.7(13) . . . .
