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#$Date: 2021-04-28 10:49:35 +0300 (Wed, 28 Apr 2021) $
#$Revision: 264627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562196.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_1562196
loop_
_publ_author_name
'Arıcı, Mürsel'
'Yeşilel, Okan Zafer'
'Yeşilöz, Yeşim'
'Şahin, Onur'
_publ_section_title
;
 One- and three-dimensional silver(I)-5-sulfosalicylate coordination
 polymers having ligand-supported and unsupported argentophilic
 interactions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              70
_journal_page_last               78
_journal_paper_doi               10.1016/j.jssc.2014.08.009
_journal_volume                  220
_journal_year                    2014
_chemical_formula_moiety         ' C7 H6 Ag O7 S, C6 H11 N2 '
_chemical_formula_sum            'C13 H17 Ag N2 O7 S'
_chemical_formula_weight         453.22
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                99.6650(10)
_cell_angle_beta                 102.1790(11)
_cell_angle_gamma                108.9660(10)
_cell_formula_units_Z            2
_cell_length_a                   7.14190(10)
_cell_length_b                   9.3541(2)
_cell_length_c                   13.6249(3)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    296
_cell_measurement_theta_max      33.29
_cell_measurement_theta_min      2.38
_cell_volume                     813.45(3)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17027
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+1.2163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3086
_reflns_number_total             3194
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            JSSC-2014-220-70.cif
_cod_data_source_block           yy36_0m_a
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562196
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
N1 N 0.5408(5) 0.3157(4) 0.7259(3) 0.0569(9) Uani 1 1 d . A .
N2 N 0.4546(5) 0.0737(4) 0.7204(4) 0.0622(10) Uani 1 1 d . A .
C10 C 0.4921(6) 0.2327(5) 0.6157(4) 0.0562(10) Uani 1 1 d . A .
C8 C 0.5133(6) 0.2115(5) 0.7766(4) 0.0649(12) Uani 1 1 d . . .
C9 C 0.4384(7) 0.0871(5) 0.6130(4) 0.0623(11) Uani 1 1 d . . .
H9 H 0.3968 0.0051 0.5541 0.075 Uiso 1 1 calc R A .
C1 C 0.0157(4) 0.2339(3) 0.7599(2) 0.0233(5) Uani 1 1 d . . .
C2 C 0.0637(4) 0.3955(3) 0.7825(2) 0.0242(5) Uani 1 1 d . . .
H2 H 0.0787 0.4495 0.8493 0.029 Uiso 1 1 calc R . .
C3 C 0.0892(4) 0.4754(3) 0.7073(2) 0.0234(5) Uani 1 1 d . . .
C4 C 0.0691(4) 0.3951(3) 0.6071(2) 0.0268(5) Uani 1 1 d . . .
H4 H 0.0899 0.4496 0.5567 0.032 Uiso 1 1 calc R . .
C5 C 0.0190(4) 0.2365(3) 0.5825(2) 0.0284(5) Uani 1 1 d . . .
H5 H 0.0044 0.1836 0.5155 0.034 Uiso 1 1 calc R . .
C6 C -0.0100(4) 0.1543(3) 0.6581(2) 0.0258(5) Uani 1 1 d . . .
C7 C -0.0012(4) 0.1518(3) 0.8445(2) 0.0282(5) Uani 1 1 d . . .
O1 O 0.0402(4) 0.2329(3) 0.93467(16) 0.0440(6) Uani 1 1 d . . .
O2 O -0.0537(4) 0.0048(2) 0.81898(17) 0.0435(6) Uani 1 1 d . . .
O3 O -0.0598(4) -0.0017(2) 0.62859(18) 0.0401(5) Uani 1 1 d . . .
O4 O 0.1505(4) 0.7244(3) 0.84390(18) 0.0439(5) Uani 1 1 d . . .
O5 O -0.0367(4) 0.6938(3) 0.66630(18) 0.0399(5) Uani 1 1 d . . .
O6 O 0.3296(4) 0.7534(3) 0.7117(2) 0.0487(6) Uani 1 1 d . . .
S1 S 0.13603(10) 0.67721(7) 0.73500(6) 0.02773(16) Uani 1 1 d . . .
Ag1 Ag 0.05173(4) 0.14591(3) 1.072805(17) 0.04126(11) Uani 1 1 d . . .
C13A C 0.4971(13) 0.1179(13) 0.9398(7) 0.0789(18) Uani 0.562(8) 1 d P A 1
H13E H 0.5237 0.1529 1.0135 0.118 Uiso 0.562(8) 1 calc PR A 1
H13F H 0.5797 0.0583 0.9255 0.118 Uiso 0.562(8) 1 calc PR A 1
H13D H 0.3536 0.0535 0.9091 0.118 Uiso 0.562(8) 1 calc PR A 1
C12A C 0.556(2) 0.2694(15) 0.8907(13) 0.0789(18) Uani 0.562(8) 1 d P A 1
H12A H 0.4735 0.3306 0.9050 0.095 Uiso 0.562(8) 1 calc PR A 1
H12B H 0.7005 0.3355 0.9216 0.095 Uiso 0.562(8) 1 calc PR A 1
C13B C 0.5816(17) 0.4025(16) 0.9480(9) 0.0789(18) Uani 0.438(8) 1 d P A 2
H13A H 0.5941 0.4082 1.0202 0.118 Uiso 0.438(8) 1 calc PR A 2
H13B H 0.4709 0.4339 0.9194 0.118 Uiso 0.438(8) 1 calc PR A 2
H13C H 0.7084 0.4709 0.9407 0.118 Uiso 0.438(8) 1 calc PR A 2
C12B C 0.531(3) 0.218(2) 0.8842(17) 0.0789(18) Uani 0.438(8) 1 d P A 2
H12D H 0.6418 0.1848 0.9130 0.095 Uiso 0.438(8) 1 calc PR A 2
H12C H 0.4035 0.1477 0.8914 0.095 Uiso 0.438(8) 1 calc PR A 2
C11 C 0.5090(6) 0.3157(5) 0.5355(3) 0.0589(10) Uani 1 1 d . . .
H11B H 0.5547 0.4258 0.5660 0.088 Uiso 1 1 calc R A .
H11A H 0.3767 0.2807 0.4851 0.088 Uiso 1 1 calc R . .
H11C H 0.6070 0.2956 0.5022 0.088 Uiso 1 1 calc R . .
H3 H -0.070(6) -0.034(5) 0.681(3) 0.049(11) Uiso 1 1 d . . .
H2A H 0.417(7) -0.020(6) 0.729(4) 0.059 Uiso 1 1 d . . .
H1 H 0.573(7) 0.410(6) 0.747(4) 0.059 Uiso 1 1 d . . .
O7 O 0.3517(4) 0.3613(3) 1.2354(2) 0.0449(5) Uani 1 1 d D . .
H7B H 0.436(6) 0.321(5) 1.251(3) 0.067 Uiso 1 1 d D . .
H7A H 0.281(6) 0.345(6) 1.276(3) 0.067 Uiso 1 1 d 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'
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
C8 N1 C10 106.6(4) . .
C8 N1 H1 129(3) . .
C10 N1 H1 125(3) . .
C8 N2 C9 106.4(4) . .
C8 N2 H2A 137(3) . .
C9 N2 H2A 117(3) . .
C9 C10 C11 132.3(5) . .
C9 C10 N1 106.0(4) . .
C11 C10 N1 121.7(4) . .
N2 C8 N1 113.7(5) . .
N2 C8 C12B 113.1(8) . .
N1 C8 C12B 133.2(8) . .
N2 C8 C12A 130.4(7) . .
N1 C8 C12A 115.9(7) . .
C10 C9 N2 107.3(4) . .
C10 C9 H9 126.3 . .
N2 C9 H9 126.3 . .
C2 C1 C6 118.6(2) . .
C2 C1 C7 119.5(2) . .
C6 C1 C7 121.9(2) . .
C3 C2 C1 120.9(2) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 119.8(2) . .
C2 C3 S1 120.4(2) . .
C4 C3 S1 119.8(2) . .
C5 C4 C3 120.5(2) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.0(2) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
O3 C6 C5 117.0(2) . .
O3 C6 C1 122.8(2) . .
C5 C6 C1 120.2(2) . .
O1 C7 O2 125.1(3) . .
O1 C7 C1 117.9(2) . .
O2 C7 C1 117.0(2) . .
C7 O1 Ag1 125.36(18) . .
C7 O2 Ag1 125.78(19) . 2_557
C6 O3 H3 106(3) . .
S1 O4 Ag1 129.18(14) . 2_567
O4 S1 O5 113.54(14) . .
O4 S1 O6 112.66(17) . .
O5 S1 O6 111.30(15) . .
O4 S1 C3 106.06(13) . .
O5 S1 C3 106.25(13) . .
O6 S1 C3 106.41(12) . .
O1 Ag1 O2 163.26(9) . 2_557
O1 Ag1 O4 100.03(9) . 2_567
O2 Ag1 O4 93.24(9) 2_557 2_567
O1 Ag1 Ag1 82.80(6) . 2_557
O2 Ag1 Ag1 80.62(6) 2_557 2_557
O4 Ag1 Ag1 134.40(6) 2_567 2_557
C12A C13A H13E 109.5 . .
C12A C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C12A C13A H13D 109.5 . .
H13E C13A H13D 109.5 . .
H13F C13A H13D 109.5 . .
C8 C12A C13A 108.2(9) . .
C8 C12A H12A 110.1 . .
C13A C12A H12A 110.1 . .
C8 C12A H12B 110.1 . .
C13A C12A H12B 110.1 . .
H12A C12A H12B 108.4 . .
C12B C13B H13A 109.5 . .
C12B C13B H13B 109.5 . .
H13A C13B H13B 109.5 . .
C12B C13B H13C 109.5 . .
H13A C13B H13C 109.5 . .
H13B C13B H13C 109.5 . .
C8 C12B C13B 108.7(14) . .
C8 C12B H12D 110.0 . .
C13B C12B H12D 110.0 . .
C8 C12B H12C 110.0 . .
C13B C12B H12C 110.0 . .
H12D C12B H12C 108.3 . .
C10 C11 H11B 109.5 . .
C10 C11 H11A 109.5 . .
H11B C11 H11A 109.5 . .
C10 C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H7B O7 H7A 104(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C8 1.274(6) .
N1 C10 1.481(6) .
N1 H1 0.82(5) .
N2 C8 1.267(6) .
N2 C9 1.474(6) .
N2 H2A 0.86(5) .
C10 C9 1.280(6) .
C10 C11 1.445(6) .
C8 C12B 1.43(2) .
C8 C12A 1.488(17) .
C9 H9 0.9300 .
C1 C2 1.400(4) .
C1 C6 1.403(4) .
C1 C7 1.492(3) .
C2 C3 1.375(4) .
C2 H2 0.9300 .
C3 C4 1.397(4) .
C3 S1 1.765(3) .
C4 C5 1.371(4) .
C4 H4 0.9300 .
C5 C6 1.394(4) .
C5 H5 0.9300 .
C6 O3 1.350(3) .
C7 O1 1.250(4) .
C7 O2 1.265(3) .
O1 Ag1 2.169(2) .
O2 Ag1 2.206(2) 2_557
O3 H3 0.83(4) .
O4 S1 1.447(2) .
O4 Ag1 2.493(2) 2_567
O5 S1 1.452(2) .
O6 S1 1.463(2) .
Ag1 O2 2.206(2) 2_557
Ag1 O4 2.493(2) 2_567
Ag1 O7 2.693(3) .
Ag1 Ag1 2.8611(4) 2_557
C13A C12A 1.638(19) .
C13A H13E 0.9600 .
C13A H13F 0.9600 .
C13A H13D 0.9600 .
C12A H12A 0.9700 .
C12A H12B 0.9700 .
C13B C12B 1.68(2) .
C13B H13A 0.9600 .
C13B H13B 0.9600 .
C13B H13C 0.9600 .
C12B H12D 0.9700 .
C12B H12C 0.9700 .
C11 H11B 0.9600 .
C11 H11A 0.9600 .
C11 H11C 0.9600 .
O7 H7B 0.821(19) .
O7 H7A 0.820(19) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.83(4) 1.83(4) 2.575(3) 150(4) .
O3 H3 O5 0.83(4) 2.61(4) 3.028(3) 113(3) 1_545
N2 H2A O6 0.86(5) 1.96(5) 2.808(4) 165(4) 1_545
N2 H2A S1 0.86(5) 2.92(5) 3.731(3) 157(4) 1_545
N1 H1 O7 0.82(5) 1.99(5) 2.790(4) 167(5) 2_667
O7 H7B O6 0.821(19) 2.013(19) 2.829(3) 172(4) 2_667
O7 H7B S1 0.821(19) 3.02(3) 3.736(2) 148(4) 2_667
O7 H7A O5 0.820(19) 2.02(2) 2.805(3) 161(4) 2_567
O7 H7A S1 0.820(19) 2.89(3) 3.500(2) 133(4) 2_567
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
C8 N1 C10 C9 0.7(4) . . . .
C8 N1 C10 C11 -179.3(4) . . . .
C9 N2 C8 N1 -0.4(5) . . . .
C9 N2 C8 C12B 178.4(10) . . . .
C9 N2 C8 C12A -179.9(10) . . . .
C10 N1 C8 N2 -0.1(5) . . . .
C10 N1 C8 C12B -178.7(13) . . . .
C10 N1 C8 C12A 179.4(8) . . . .
C11 C10 C9 N2 179.1(4) . . . .
N1 C10 C9 N2 -1.0(4) . . . .
C8 N2 C9 C10 0.9(5) . . . .
C6 C1 C2 C3 -1.2(4) . . . .
C7 C1 C2 C3 177.1(2) . . . .
C1 C2 C3 C4 -0.7(4) . . . .
C1 C2 C3 S1 176.6(2) . . . .
C2 C3 C4 C5 1.7(4) . . . .
S1 C3 C4 C5 -175.6(2) . . . .
C3 C4 C5 C6 -0.7(4) . . . .
C4 C5 C6 O3 179.8(3) . . . .
C4 C5 C6 C1 -1.2(4) . . . .
C2 C1 C6 O3 -178.9(2) . . . .
C7 C1 C6 O3 2.8(4) . . . .
C2 C1 C6 C5 2.1(4) . . . .
C7 C1 C6 C5 -176.2(2) . . . .
C2 C1 C7 O1 -4.0(4) . . . .
C6 C1 C7 O1 174.3(3) . . . .
C2 C1 C7 O2 177.0(3) . . . .
C6 C1 C7 O2 -4.7(4) . . . .
O2 C7 O1 Ag1 4.0(5) . . . .
C1 C7 O1 Ag1 -174.86(19) . . . .
O1 C7 O2 Ag1 -7.7(5) . . . 2_557
C1 C7 O2 Ag1 171.24(18) . . . 2_557
Ag1 O4 S1 O5 -7.4(2) 2_567 . . .
Ag1 O4 S1 O6 120.23(18) 2_567 . . .
Ag1 O4 S1 C3 -123.74(16) 2_567 . . .
C2 C3 S1 O4 3.3(3) . . . .
C4 C3 S1 O4 -179.5(2) . . . .
C2 C3 S1 O5 -117.9(2) . . . .
C4 C3 S1 O5 59.4(2) . . . .
C2 C3 S1 O6 123.4(2) . . . .
C4 C3 S1 O6 -59.3(3) . . . .
C7 O1 Ag1 O2 8.4(5) . . . 2_557
C7 O1 Ag1 O4 -133.5(3) . . . 2_567
C7 O1 Ag1 Ag1 0.4(3) . . . 2_557
N2 C8 C12A C13A -4.2(15) . . . .
N1 C8 C12A C13A 176.4(7) . . . .
C12B C8 C12A C13A 1(4) . . . .
N2 C8 C12B C13B -173.2(9) . . . .
N1 C8 C12B C13B 5(2) . . . .
C12A C8 C12B C13B 11(4) . . . .
