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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/52/4505280.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_4505280
loop_
_publ_author_name
'Zou, Ru-Qiang'
'Li, Jian-Rong'
'Xie, Ya-Bo'
'Zhang, Ruo-Hua'
'Bu, Xian-He'
_publ_section_title
;
 Tuning the Framework Formation of Silver(I) Complexes with Flexible
 Bis(benzothiazol-2-ylsulfanyl)alkanes by Varying the Ligand Spacers and
 Counteranions
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              79
_journal_paper_doi               10.1021/cg0341149
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C18 H15 Ag Cl3 N3 O3 S4'
_chemical_formula_weight         663.79
_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                98.842(8)
_cell_angle_beta                 92.006(7)
_cell_angle_gamma                116.650(6)
_cell_formula_units_Z            2
_cell_length_a                   9.786(4)
_cell_length_b                   10.500(4)
_cell_length_c                   13.263(5)
_cell_measurement_reflns_used    654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.44
_cell_measurement_theta_min      2.94
_cell_volume                     1195.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4910
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_T_max  0.8600
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0510
_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)+(0.0370P)²+1.3606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                2453
_reflns_number_total             4203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0341149si20030703_092130.cif
_cod_data_source_block           complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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        1195.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505280
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
Ag1 Ag 0.54745(6) 0.74624(6) 0.71378(5) 0.0588(2) Uani 1 1 d .
S1 S 0.4194(2) 0.26209(17) 0.57907(14) 0.0549(5) Uani 1 1 d .
S2 S 0.26044(19) 0.45255(18) 0.56773(14) 0.0541(5) Uani 1 1 d .
S3 S 0.33469(19) 0.88738(19) 0.60567(14) 0.0563(5) Uani 1 1 d .
S4 S 0.1953(2) 0.9243(2) 0.80359(15) 0.0592(5) Uani 1 1 d .
N1 N 0.5376(6) 0.5337(5) 0.6603(4) 0.0411(13) Uani 1 1 d .
N2 N 0.3924(5) 0.8255(5) 0.7840(4) 0.0436(13) Uani 1 1 d .
N3 N 0.8518(8) 0.9916(7) 0.7117(5) 0.0559(15) Uani 1 1 d .
O1 O 0.8404(6) 0.9240(6) 0.7810(4) 0.0781(16) Uani 1 1 d .
O3 O 0.7390(6) 0.9583(5) 0.6492(4) 0.0727(14) Uani 1 1 d .
O2 O 0.9758(6) 1.0953(6) 0.7038(4) 0.0821(16) Uani 1 1 d .
C1 C 0.6468(7) 0.4879(6) 0.6846(4) 0.0397(15) Uani 1 1 d .
C2 C 0.7890(7) 0.5745(7) 0.7405(5) 0.0472(16) Uani 1 1 d .
H2 H 0.8201 0.6720 0.7667 0.057 Uiso 1 1 calc R
C3 C 0.8832(8) 0.5131(7) 0.7564(5) 0.0583(19) Uani 1 1 d .
H3 H 0.9800 0.5704 0.7933 0.070 Uiso 1 1 calc R
C4 C 0.8380(8) 0.3677(8) 0.7190(5) 0.0552(18) Uani 1 1 d .
H4 H 0.9039 0.3284 0.7313 0.066 Uiso 1 1 calc R
C5 C 0.6967(8) 0.2819(7) 0.6640(5) 0.0503(17) Uani 1 1 d .
H5 H 0.6659 0.1842 0.6385 0.060 Uiso 1 1 calc R
C6 C 0.6010(7) 0.3417(6) 0.6469(5) 0.0444(16) Uani 1 1 d .
C7 C 0.4155(7) 0.4275(6) 0.6067(5) 0.0443(16) Uani 1 1 d .
C8 C 0.1220(7) 0.2714(6) 0.5082(5) 0.0546(18) Uani 1 1 d .
H8A H 0.1632 0.2351 0.4517 0.066 Uiso 1 1 calc R
H8B H 0.0996 0.2077 0.5577 0.066 Uiso 1 1 calc R
C9 C -0.0240(6) 0.2742(6) 0.4688(5) 0.0468(16) Uani 1 1 d .
H9A H -0.0505 0.3319 0.5212 0.056 Uiso 1 1 calc R
H9B H -0.0068 0.3189 0.4086 0.056 Uiso 1 1 calc R
C10 C 0.1550(7) 0.8777(7) 0.5584(5) 0.0523(17) Uani 1 1 d .
H10A H 0.1266 0.9344 0.6102 0.063 Uiso 1 1 calc R
H10B H 0.1698 0.9217 0.4978 0.063 Uiso 1 1 calc R
C11 C 0.3127(7) 0.8716(6) 0.7335(5) 0.0451(16) Uani 1 1 d .
C12 C 0.3630(7) 0.8292(6) 0.8854(5) 0.0454(16) Uani 1 1 d .
C13 C 0.4295(8) 0.7885(7) 0.9593(6) 0.0595(19) Uani 1 1 d .
H13 H 0.5003 0.7541 0.9436 0.071 Uiso 1 1 calc R
C14 C 0.3887(9) 0.8001(7) 1.0552(6) 0.068(2) Uani 1 1 d .
H14 H 0.4336 0.7737 1.1058 0.082 Uiso 1 1 calc R
C15 C 0.2836(9) 0.8494(7) 1.0811(6) 0.067(2) Uani 1 1 d .
H15 H 0.2585 0.8551 1.1481 0.080 Uiso 1 1 calc R
C16 C 0.2157(8) 0.8900(7) 1.0094(6) 0.066(2) Uani 1 1 d .
H16 H 0.1448 0.9239 1.0260 0.079 Uiso 1 1 calc R
C17 C 0.2566(7) 0.8787(6) 0.9111(6) 0.0492(17) Uani 1 1 d .
C18 C 0.1935(10) 0.3070(9) 0.9066(6) 0.089(3) Uani 1 1 d .
H18 H 0.1216 0.2320 0.8502 0.107 Uiso 1 1 calc R
Cl1 Cl 0.1271(3) 0.4319(3) 0.9380(3) 0.1281(10) Uani 1 1 d .
Cl2 Cl 0.3728(4) 0.3840(4) 0.8636(3) 0.1555(13) Uani 1 1 d .
Cl3 Cl 0.1980(3) 0.2236(3) 1.00736(19) 0.0989(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'
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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Ag1 N2 136.05(17) .
N1 Ag1 O3 118.27(17) .
N2 Ag1 O3 103.62(18) .
C6 S1 C7 89.3(3) .
C7 S2 C8 102.0(3) .
C11 S3 C10 102.9(3) .
C11 S4 C17 89.3(3) .
C7 N1 C1 111.0(5) .
C7 N1 Ag1 121.1(4) .
C1 N1 Ag1 127.7(4) .
C11 N2 C12 111.1(5) .
C11 N2 Ag1 123.7(4) .
C12 N2 Ag1 125.2(4) .
O1 N3 O2 120.5(7) .
O1 N3 O3 120.5(6) .
O2 N3 O3 119.0(7) .
N3 O3 Ag1 99.1(4) .
C2 C1 C6 120.3(6) .
C2 C1 N1 125.4(5) .
C6 C1 N1 114.2(6) .
C3 C2 C1 118.1(6) .
C3 C2 H2 120.9 .
C1 C2 H2 120.9 .
C2 C3 C4 121.7(7) .
C2 C3 H3 119.2 .
C4 C3 H3 119.2 .
C5 C4 C3 120.1(6) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
C4 C5 C6 119.0(6) .
C4 C5 H5 120.5 .
C6 C5 H5 120.5 .
C5 C6 C1 120.7(6) .
C5 C6 S1 129.4(5) .
C1 C6 S1 109.8(4) .
N1 C7 S2 120.9(4) .
N1 C7 S1 115.6(4) .
S2 C7 S1 123.5(4) .
C9 C8 S2 108.8(4) .
C9 C8 H8A 109.9 .
S2 C8 H8A 109.9 .
C9 C8 H8B 109.9 .
S2 C8 H8B 109.9 .
H8A C8 H8B 108.3 .
C10 C9 C8 110.5(5) 2_566
C10 C9 H9A 109.6 2_566
C8 C9 H9A 109.6 .
C10 C9 H9B 109.6 2_566
C8 C9 H9B 109.6 .
H9A C9 H9B 108.1 .
C9 C10 S3 114.3(4) 2_566
C9 C10 H10A 108.7 2_566
S3 C10 H10A 108.7 .
C9 C10 H10B 108.7 2_566
S3 C10 H10B 108.7 .
H10A C10 H10B 107.6 .
N2 C11 S4 115.6(5) .
N2 C11 S3 120.8(5) .
S4 C11 S3 123.5(4) .
C13 C12 N2 125.6(6) .
C13 C12 C17 119.6(7) .
N2 C12 C17 114.8(6) .
C14 C13 C12 118.0(7) .
C14 C13 H13 121.0 .
C12 C13 H13 121.0 .
C13 C14 C15 122.7(7) .
C13 C14 H14 118.7 .
C15 C14 H14 118.7 .
C16 C15 C14 120.6(8) .
C16 C15 H15 119.7 .
C14 C15 H15 119.7 .
C15 C16 C17 117.3(7) .
C15 C16 H16 121.4 .
C17 C16 H16 121.4 .
C16 C17 C12 121.9(6) .
C16 C17 S4 128.8(5) .
C12 C17 S4 109.2(5) .
Cl1 C18 Cl3 111.7(5) .
Cl1 C18 Cl2 111.6(5) .
Cl3 C18 Cl2 110.6(5) .
Cl1 C18 H18 107.6 .
Cl3 C18 H18 107.6 .
Cl2 C18 H18 107.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.193(4) .
Ag1 N2 2.203(5) .
Ag1 O3 2.482(5) .
S1 C6 1.729(6) .
S1 C7 1.737(6) .
S2 C7 1.727(6) .
S2 C8 1.797(6) .
S3 C11 1.740(7) .
S3 C10 1.799(6) .
S4 C11 1.725(6) .
S4 C17 1.740(7) .
N1 C7 1.295(7) .
N1 C1 1.400(7) .
N2 C11 1.302(7) .
N2 C12 1.384(8) .
N3 O1 1.224(7) .
N3 O2 1.236(7) .
N3 O3 1.236(7) .
C1 C2 1.378(8) .
C1 C6 1.392(8) .
C2 C3 1.368(8) .
C2 H2 0.9300 .
C3 C4 1.385(9) .
C3 H3 0.9300 .
C4 C5 1.365(9) .
C4 H4 0.9300 .
C5 C6 1.372(8) .
C5 H5 0.9300 .
C8 C9 1.519(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.508(8) 2_566
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C9 1.508(8) 2_566
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 C13 1.379(9) .
C12 C17 1.388(8) .
C13 C14 1.350(9) .
C13 H13 0.9300 .
C14 C15 1.376(10) .
C14 H14 0.9300 .
C15 C16 1.364(10) .
C15 H15 0.9300 .
C16 C17 1.380(9) .
C16 H16 0.9300 .
C18 Cl1 1.712(8) .
C18 Cl3 1.715(8) .
C18 Cl2 1.731(9) .
C18 H18 0.9800 .
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
N2 Ag1 N1 C7 43.9(6) .
O3 Ag1 N1 C7 -116.7(5) .
N2 Ag1 N1 C1 -129.6(5) .
O3 Ag1 N1 C1 69.8(5) .
N1 Ag1 N2 C11 -102.2(5) .
O3 Ag1 N2 C11 60.2(5) .
N1 Ag1 N2 C12 75.8(5) .
O3 Ag1 N2 C12 -121.8(4) .
O1 N3 O3 Ag1 -2.0(7) .
O2 N3 O3 Ag1 178.9(5) .
N1 Ag1 O3 N3 -85.1(4) .
N2 Ag1 O3 N3 108.6(4) .
C7 N1 C1 C2 179.8(6) .
Ag1 N1 C1 C2 -6.1(8) .
C7 N1 C1 C6 -0.2(7) .
Ag1 N1 C1 C6 173.9(4) .
C6 C1 C2 C3 0.8(9) .
N1 C1 C2 C3 -179.2(6) .
C1 C2 C3 C4 -0.8(10) .
C2 C3 C4 C5 0.5(10) .
C3 C4 C5 C6 -0.2(10) .
C4 C5 C6 C1 0.2(9) .
C4 C5 C6 S1 178.8(5) .
C2 C1 C6 C5 -0.5(9) .
N1 C1 C6 C5 179.5(5) .
C2 C1 C6 S1 -179.3(5) .
N1 C1 C6 S1 0.7(7) .
C7 S1 C6 C5 -179.4(6) .
C7 S1 C6 C1 -0.7(5) .
C1 N1 C7 S2 179.0(4) .
Ag1 N1 C7 S2 4.4(7) .
C1 N1 C7 S1 -0.4(7) .
Ag1 N1 C7 S1 -174.9(3) .
C8 S2 C7 N1 -175.1(5) .
C8 S2 C7 S1 4.2(5) .
C6 S1 C7 N1 0.7(5) .
C6 S1 C7 S2 -178.7(4) .
C7 S2 C8 C9 -179.9(5) .
S2 C8 C9 C10 -166.4(5) 2_566
C11 S3 C10 C9 -80.1(5) 2_566
C12 N2 C11 S4 0.2(6) .
Ag1 N2 C11 S4 178.4(2) .
C12 N2 C11 S3 176.7(4) .
Ag1 N2 C11 S3 -5.1(7) .
C17 S4 C11 N2 -0.7(5) .
C17 S4 C11 S3 -177.0(4) .
C10 S3 C11 N2 156.6(5) .
C10 S3 C11 S4 -27.2(5) .
C11 N2 C12 C13 -179.6(6) .
Ag1 N2 C12 C13 2.2(9) .
C11 N2 C12 C17 0.6(7) .
Ag1 N2 C12 C17 -177.6(4) .
N2 C12 C13 C14 179.4(6) .
C17 C12 C13 C14 -0.7(10) .
C12 C13 C14 C15 0.6(11) .
C13 C14 C15 C16 -0.4(12) .
C14 C15 C16 C17 0.3(11) .
C15 C16 C17 C12 -0.5(10) .
C15 C16 C17 S4 -178.5(5) .
C13 C12 C17 C16 0.7(10) .
N2 C12 C17 C16 -179.5(6) .
C13 C12 C17 S4 179.1(5) .
N2 C12 C17 S4 -1.0(7) .
C11 S4 C17 C16 179.2(7) .
C11 S4 C17 C12 0.9(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145779
