#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/45/4504548.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_4504548
loop_
_publ_author_name
'Li, Fang-Fang'
'Ma, Jian-Fang'
'Song, Shu-Yan'
'Yang, Jin'
'Jia, Heng-Qing'
'Hu, Ning-Hai'
_publ_section_title
;
 Syntheses, Structures, and Characterizations of Four New Silver(I)
 Sulfonate Coordination Polymers with Neutral Ligands
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              209
_journal_paper_doi               10.1021/cg050293d
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C18 H21 Ag N2 O5 S'
_chemical_formula_sum            'C18 H21 Ag N2 O5 S'
_chemical_formula_weight         485.30
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                98.447(4)
_cell_angle_beta                 94.940(5)
_cell_angle_gamma                92.882(4)
_cell_formula_units_Z            2
_cell_length_a                   9.725(3)
_cell_length_b                   10.165(3)
_cell_length_c                   10.444(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1015.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6434
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  0.292
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                2954
_reflns_number_total             4534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050293dsi20050627_103555.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504548
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
C1 C -0.3102(3) 0.6759(3) -0.3085(3) 0.0551(7) Uani 1 1 d .
C2 C -0.3000(4) 0.8087(3) -0.3135(3) 0.0740(9) Uani 1 1 d .
H2 H -0.2141 0.8553 -0.2948 0.089 Uiso 1 1 calc R
C3 C -0.4151(4) 0.8757(3) -0.3459(4) 0.0808(10) Uani 1 1 d .
H3 H -0.4062 0.9668 -0.3486 0.097 Uiso 1 1 calc R
C4 C -0.5415(3) 0.8088(3) -0.3738(3) 0.0669(8) Uani 1 1 d .
C5 C -0.5535(4) 0.6759(4) -0.3675(4) 0.0803(10) Uani 1 1 d .
H5 H -0.6399 0.6301 -0.3844 0.096 Uiso 1 1 calc R
C6 C -0.4383(4) 0.6084(3) -0.3361(4) 0.0773(10) Uani 1 1 d .
H6 H -0.4473 0.5173 -0.3337 0.093 Uiso 1 1 calc R
C7 C -0.0928(4) 0.2074(3) -0.2185(4) 0.0754(9) Uani 1 1 d .
H7 H -0.1626 0.2581 -0.2477 0.090 Uiso 1 1 calc R
C8 C -0.0500(5) 0.1051(4) -0.3024(4) 0.0934(12) Uani 1 1 d .
H8 H -0.0906 0.0864 -0.3876 0.112 Uiso 1 1 calc R
C9 C 0.0518(5) 0.0312(4) -0.2611(4) 0.0897(12) Uani 1 1 d .
H9 H 0.0808 -0.0386 -0.3183 0.108 Uiso 1 1 calc R
C10 C 0.1131(3) 0.0578(3) -0.1353(4) 0.0685(9) Uani 1 1 d .
C11 C 0.0629(3) 0.1616(3) -0.0577(3) 0.0655(8) Uani 1 1 d .
H11 H 0.1015 0.1813 0.0280 0.079 Uiso 1 1 calc R
C12 C 0.2280(4) -0.0192(4) -0.0847(4) 0.0985(13) Uani 1 1 d .
H12A H 0.2498 -0.0872 -0.1526 0.148 Uiso 1 1 calc R
H12B H 0.1996 -0.0597 -0.0130 0.148 Uiso 1 1 calc R
H12C H 0.3083 0.0401 -0.0561 0.148 Uiso 1 1 calc R
C13 C -0.1999(4) 0.5825(4) 0.2700(4) 0.0754(10) Uani 1 1 d .
H13 H -0.1287 0.5443 0.3139 0.091 Uiso 1 1 calc R
C14 C -0.2710(5) 0.6783(4) 0.3383(4) 0.0936(12) Uani 1 1 d .
H14 H -0.2464 0.7059 0.4266 0.112 Uiso 1 1 calc R
C15 C -0.3775(4) 0.7325(4) 0.2761(4) 0.0890(11) Uani 1 1 d .
H15 H -0.4271 0.7964 0.3221 0.107 Uiso 1 1 calc R
C16 C -0.4119(3) 0.6932(3) 0.1457(4) 0.0696(9) Uani 1 1 d .
C17 C -0.3339(3) 0.5993(3) 0.0839(3) 0.0674(8) Uani 1 1 d .
H17 H -0.3548 0.5731 -0.0051 0.081 Uiso 1 1 calc R
C18 C -0.5286(4) 0.7501(4) 0.0699(5) 0.1115(15) Uani 1 1 d .
H18A H -0.5347 0.7097 -0.0196 0.167 Uiso 1 1 calc R
H18B H -0.5109 0.8446 0.0760 0.167 Uiso 1 1 calc R
H18C H -0.6141 0.7319 0.1054 0.167 Uiso 1 1 calc R
N1 N -0.0373(3) 0.2365(2) -0.0957(3) 0.0634(7) Uani 1 1 d .
N2 N -0.2294(2) 0.5428(3) 0.1434(3) 0.0629(7) Uani 1 1 d .
O1 O -0.1912(3) 0.5111(3) -0.1783(3) 0.1119(10) Uani 1 1 d .
O2 O -0.0469(2) 0.6826(3) -0.2413(2) 0.0924(8) Uani 1 1 d .
O3 O -0.1464(3) 0.5041(3) -0.4005(2) 0.0892(7) Uani 1 1 d .
O4 O -0.6514(2) 0.8782(2) -0.4089(3) 0.0925(8) Uani 1 1 d .
H4 H -0.7215 0.8279 -0.4232 0.139 Uiso 1 1 calc R
OW1 O -0.8897(3) 0.7303(3) -0.4457(3) 0.0870(7) Uani 1 1 d D
S1 S -0.16407(9) 0.58477(9) -0.27945(8) 0.0646(2) Uani 1 1 d .
Ag1 Ag -0.11069(3) 0.39863(3) 0.03452(3) 0.07350(13) Uani 1 1 d .
H1A H -0.887(4) 0.659(3) -0.500(3) 0.110 Uiso 1 1 d D
H1B H -0.934(4) 0.729(4) -0.379(3) 0.110 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_3
C2 C1 C6 118.7(3) .
C2 C1 S1 122.3(2) .
C6 C1 S1 118.8(2) .
C1 C2 C3 121.1(3) .
C1 C2 H2 119.5 .
C3 C2 H2 119.5 .
C4 C3 C2 120.2(3) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C3 C4 C5 119.3(3) .
C3 C4 O4 118.2(3) .
C5 C4 O4 122.5(3) .
C4 C5 C6 120.6(3) .
C4 C5 H5 119.7 .
C6 C5 H5 119.7 .
C1 C6 C5 120.1(3) .
C1 C6 H6 119.9 .
C5 C6 H6 119.9 .
N1 C7 C8 121.7(4) .
N1 C7 H7 119.1 .
C8 C7 H7 119.1 .
C9 C8 C7 119.6(4) .
C9 C8 H8 120.2 .
C7 C8 H8 120.2 .
C8 C9 C10 120.9(4) .
C8 C9 H9 119.5 .
C10 C9 H9 119.5 .
C11 C10 C9 115.5(3) .
C11 C10 C12 121.2(3) .
C9 C10 C12 123.3(3) .
N1 C11 C10 125.0(3) .
N1 C11 H11 117.5 .
C10 C11 H11 117.5 .
C10 C12 H12A 109.5 .
C10 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C10 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
N2 C13 C14 122.1(3) .
N2 C13 H13 118.9 .
C14 C13 H13 118.9 .
C15 C14 C13 119.5(4) .
C15 C14 H14 120.2 .
C13 C14 H14 120.2 .
C14 C15 C16 120.0(3) .
C14 C15 H15 120.0 .
C16 C15 H15 120.0 .
C15 C16 C17 116.9(3) .
C15 C16 C18 122.9(3) .
C17 C16 C18 120.3(4) .
N2 C17 C16 124.3(3) .
N2 C17 H17 117.9 .
C16 C17 H17 117.9 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C7 N1 C11 117.3(3) .
C7 N1 Ag1 120.3(2) .
C11 N1 Ag1 122.4(2) .
C13 N2 C17 117.1(3) .
C13 N2 Ag1 121.9(2) .
C17 N2 Ag1 120.9(2) .
C4 O4 H4 109.5 .
H1A OW1 H1B 120(4) .
O1 S1 O3 114.08(18) .
O1 S1 O2 111.93(19) .
O3 S1 O2 110.55(16) .
O1 S1 C1 107.11(15) .
O3 S1 C1 106.14(13) .
O2 S1 C1 106.51(15) .
N2 Ag1 N1 167.00(9) .
N2 Ag1 Ag1 96.80(7) 2_565
N1 Ag1 Ag1 92.04(7) 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.358(4) .
C1 C6 1.378(4) .
C1 S1 1.763(3) .
C2 C3 1.383(4) .
C2 H2 0.9300 .
C3 C4 1.361(4) .
C3 H3 0.9300 .
C4 C5 1.363(4) .
C4 O4 1.363(3) .
C5 C6 1.383(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N1 1.332(4) .
C7 C8 1.365(5) .
C7 H7 0.9300 .
C8 C9 1.352(5) .
C8 H8 0.9300 .
C9 C10 1.378(5) .
C9 H9 0.9300 .
C10 C11 1.370(4) .
C10 C12 1.499(5) .
C11 N1 1.336(4) .
C11 H11 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N2 1.328(4) .
C13 C14 1.372(5) .
C13 H13 0.9300 .
C14 C15 1.359(5) .
C14 H14 0.9300 .
C15 C16 1.369(5) .
C15 H15 0.9300 .
C16 C17 1.370(4) .
C16 C18 1.515(5) .
C17 N2 1.344(4) .
C17 H17 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
N1 Ag1 2.168(3) .
N2 Ag1 2.163(3) .
O1 S1 1.416(3) .
O2 S1 1.462(3) .
O3 S1 1.431(2) .
O4 H4 0.8200 .
OW1 H1A 0.852(19) .
OW1 H1B 0.852(18) .
Ag1 Ag1 3.1080(8) 2_565
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
OW1 H1B O2 0.852(18) 1.98(2) 2.814(4) 167(4) 1_455
OW1 H1A O3 0.852(19) 1.88(2) 2.727(4) 170(4) 2_464
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_4
C6 C1 C2 C3 -0.2(5) .
S1 C1 C2 C3 175.2(3) .
C1 C2 C3 C4 -0.2(6) .
C2 C3 C4 C5 1.0(6) .
C2 C3 C4 O4 -178.2(3) .
C3 C4 C5 C6 -1.6(6) .
O4 C4 C5 C6 177.6(3) .
C2 C1 C6 C5 -0.4(5) .
S1 C1 C6 C5 -175.9(3) .
C4 C5 C6 C1 1.2(6) .
N1 C7 C8 C9 -0.3(6) .
C7 C8 C9 C10 -0.1(6) .
C8 C9 C10 C11 0.6(5) .
C8 C9 C10 C12 -178.9(4) .
C9 C10 C11 N1 -0.7(5) .
C12 C10 C11 N1 178.7(3) .
N2 C13 C14 C15 1.7(6) .
C13 C14 C15 C16 -1.0(6) .
C14 C15 C16 C17 -0.4(5) .
C14 C15 C16 C18 -179.5(4) .
C15 C16 C17 N2 1.4(5) .
C18 C16 C17 N2 -179.4(3) .
C8 C7 N1 C11 0.2(5) .
C8 C7 N1 Ag1 -179.3(3) .
C10 C11 N1 C7 0.4(5) .
C10 C11 N1 Ag1 179.8(2) .
C14 C13 N2 C17 -0.8(5) .
C14 C13 N2 Ag1 177.0(3) .
C16 C17 N2 C13 -0.8(5) .
C16 C17 N2 Ag1 -178.6(2) .
C2 C1 S1 O1 129.8(3) .
C6 C1 S1 O1 -54.9(3) .
C2 C1 S1 O3 -108.0(3) .
C6 C1 S1 O3 67.3(3) .
C2 C1 S1 O2 9.8(3) .
C6 C1 S1 O2 -174.8(3) .
C13 N2 Ag1 N1 139.1(4) .
C17 N2 Ag1 N1 -43.2(5) .
C13 N2 Ag1 Ag1 -88.4(2) 2_565
C17 N2 Ag1 Ag1 89.3(2) 2_565
C7 N1 Ag1 N2 40.9(6) .
C11 N1 Ag1 N2 -138.5(4) .
C7 N1 Ag1 Ag1 -92.0(2) 2_565
C11 N1 Ag1 Ag1 88.6(2) 2_565
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145539
