#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:36:21 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702323.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_7702323
loop_
_publ_author_name
'Ryo Horikoshi'
'Tomoyuki Mochida'
'Noriko Maki'
'Sachiko Yamada'
'Hiroshi Moriyama'
_publ_section_title
;
 Coordination polymer complexes of 4,4'-Dipyridyldisulfide and AgX
 (X=PF6-, C104-,OTs-,NO3-,BF4-) with twisted rhomboid network, 2-D sheet,
 and 1-D chain structures
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              28
_journal_page_last               33
_journal_paper_doi               10.1039/B106032P
_journal_year                    2002
_chemical_formula_moiety         'C17 H15 Ag N2 O3 S3 '
_chemical_formula_sum            'C17 H15 Ag N2 O3 S3'
_chemical_formula_weight         499.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.611(6)
_cell_length_b                   9.640(3)
_cell_length_c                   18.684(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1906.4(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4888
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.08
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.066
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4603
_refine_ls_R_factor_gt           0.1123
_refine_ls_shift/su_max          0.0048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3051
_reflns_number_gt                2630
_reflns_number_total             4380
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b106032p.cif
_cod_data_source_block           compound_3
_cod_original_cell_volume        1906(1)
_cod_original_formula_sum        'C17 H15 Ag N2 O3 S3 '
_cod_database_code               7702323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag(1) Ag 0.3998(1) 0.39996(10) 0.02339(5) 0.0750(3) Uani 1.00 d . . .
S(1) S 0.3100(4) 0.1385(4) 0.1199(2) 0.082(1) Uani 1.00 d . . .
S(2) S 0.3996(4) 0.1990(3) 0.2114(2) 0.090(1) Uani 1.00 d . . .
S(3) S -0.2189(3) 0.4844(3) 0.1175(2) 0.0674(9) Uani 1.00 d . . .
O(1) O -0.189(1) 0.542(1) 0.1875(5) 0.098(3) Uani 1.00 d . . .
O(2) O -0.3537(9) 0.468(1) 0.1022(6) 0.105(4) Uani 1.00 d . . .
O(3) O -0.1577(9) 0.5566(9) 0.0622(5) 0.079(3) Uani 1.00 d . . .
N(1) N 0.5130(10) -0.2378(9) 0.0373(5) 0.057(3) Uani 1.00 d . . .
N(2) N 0.1808(9) 0.0142(8) 0.3910(5) 0.055(3) Uani 1.00 d . . .
C(1) C 0.562(1) -0.180(1) 0.0943(6) 0.074(4) Uani 1.00 d . . .
C(2) C 0.495(1) -0.065(1) 0.1283(6) 0.076(4) Uani 1.00 d . . .
C(3) C 0.391(1) -0.017(1) 0.0901(7) 0.060(3) Uani 1.00 d . . .
C(4) C 0.345(1) -0.073(1) 0.0334(8) 0.077(4) Uani 1.00 d . . .
C(5) C 0.407(1) -0.181(1) 0.0081(7) 0.078(4) Uani 1.00 d . . .
C(6) C 0.117(1) 0.059(1) 0.3313(7) 0.066(4) Uani 1.00 d . . .
C(7) C 0.173(2) 0.115(1) 0.2737(6) 0.089(5) Uani 1.00 d . . .
C(8) C 0.306(1) 0.122(1) 0.2778(6) 0.063(4) Uani 1.00 d . . .
C(9) C 0.372(1) 0.077(1) 0.3383(9) 0.083(5) Uani 1.00 d . . .
C(10) C 0.310(1) 0.026(1) 0.3927(7) 0.071(4) Uani 1.00 d . . .
C(11) C -0.1540(10) 0.313(1) 0.1239(5) 0.057(3) Uani 1.00 d . . .
C(12) C -0.073(1) 0.270(1) 0.0729(6) 0.060(3) Uani 1.00 d . . .
C(13) C -0.029(1) 0.134(1) 0.0759(7) 0.067(4) Uani 1.00 d . . .
C(14) C -0.064(1) 0.043(1) 0.1255(6) 0.067(4) Uani 1.00 d . . .
C(15) C -0.015(2) -0.100(1) 0.1304(9) 0.113(6) Uani 1.00 d . . .
C(16) C -0.146(2) 0.091(2) 0.1736(6) 0.086(5) Uani 1.00 d . . .
C(17) C -0.192(1) 0.219(2) 0.1731(5) 0.079(4) Uani 1.00 d . . .
H(1) H 0.6432 -0.2150 0.1160 0.0760 Uiso 1.00 calc . . .
H(2) H 0.5214 -0.0266 0.1745 0.0760 Uiso 1.00 calc . . .
H(3) H 0.2720 -0.0355 0.0078 0.0760 Uiso 1.00 calc . . .
H(4) H 0.3740 -0.2223 -0.0374 0.0760 Uiso 1.00 calc . . .
H(5) H 0.0275 0.0464 0.3271 0.0760 Uiso 1.00 calc . . .
H(6) H 0.1268 0.1496 0.2326 0.0760 Uiso 1.00 calc . . .
H(7) H 0.4616 0.0838 0.3400 0.0760 Uiso 1.00 calc . . .
H(8) H 0.3573 -0.0020 0.4361 0.0760 Uiso 1.00 calc . . .
H(9) H -0.0516 0.3339 0.0357 0.0760 Uiso 1.00 calc . . .
H(10) H 0.0309 0.1061 0.0410 0.0760 Uiso 1.00 calc . . .
H(11) H -0.0825 -0.1688 0.1258 0.0760 Uiso 1.00 calc . . .
H(12) H 0.0414 -0.1196 0.0945 0.0760 Uiso 1.00 calc . . .
H(13) H 0.0299 -0.1182 0.1768 0.0760 Uiso 1.00 calc . . .
H(14) H -0.1757 0.0250 0.2088 0.0760 Uiso 1.00 calc . . .
H(15) H -0.2532 0.2472 0.2068 0.0760 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ag Ag -0.897 1.101
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag(1) Ag(1) N(1) 88.5(2) 3_665 3_655 0_555 yes
Ag(1) Ag(1) N(2) 102.1(2) 3_665 2_555 0_555 yes
N(1) Ag(1) N(2) 162.6(3) 3_655 2_555 0_555 yes
S(2) S(1) C(3) 107.2(5) . . 0_555 yes
S(1) S(2) C(8) 102.6(5) . . 0_555 yes
O(1) S(3) O(2) 112.0(6) . . 0_555 yes
O(1) S(3) O(3) 112.8(6) . . 0_555 yes
O(1) S(3) C(11) 103.5(6) . . 0_555 yes
O(2) S(3) O(3) 113.6(7) . . 0_555 yes
O(2) S(3) C(11) 106.5(6) . . 0_555 yes
O(3) S(3) C(11) 107.7(5) . . 0_555 yes
Ag(1) N(1) C(1) 125.9(9) 3_655 . 0_555 yes
Ag(1) N(1) C(5) 117.3(8) 3_655 . 0_555 yes
C(1) N(1) C(5) 116(1) . . 0_555 yes
Ag(1) N(2) C(6) 125.3(8) 2_545 . 0_555 yes
Ag(1) N(2) C(10) 118.2(8) 2_545 . 0_555 yes
C(6) N(2) C(10) 115.8(10) . . 0_555 yes
N(1) C(1) C(2) 120(1) . . 0_555 yes
C(1) C(2) C(3) 115(1) . . 0_555 yes
S(1) C(3) C(2) 120(1) . . 0_555 yes
S(1) C(3) C(4) 116(1) . . 0_555 yes
C(2) C(3) C(4) 123(1) . . 0_555 yes
C(3) C(4) C(5) 117(1) . . 0_555 yes
N(1) C(5) C(4) 126(1) . . 0_555 yes
N(2) C(6) C(7) 124(1) . . 0_555 yes
C(6) C(7) C(8) 117(1) . . 0_555 yes
S(2) C(8) C(7) 125(1) . . 0_555 yes
S(2) C(8) C(9) 115(1) . . 0_555 yes
C(7) C(8) C(9) 118(1) . . 0_555 yes
C(8) C(9) C(10) 119(1) . . 0_555 yes
N(2) C(10) C(9) 123(1) . . 0_555 yes
S(3) C(11) C(12) 118.6(9) . . 0_555 yes
S(3) C(11) C(17) 121.7(9) . . 0_555 yes
C(12) C(11) C(17) 119(1) . . 0_555 yes
C(11) C(12) C(13) 118(1) . . 0_555 yes
C(12) C(13) C(14) 122(1) . . 0_555 yes
C(13) C(14) C(15) 122(1) . . 0_555 yes
C(13) C(14) C(16) 116(1) . . 0_555 yes
C(15) C(14) C(16) 120(1) . . 0_555 yes
C(14) C(16) C(17) 124(1) . . 0_555 yes
C(11) C(17) C(16) 119(1) . . 0_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag(1) Ag(1) 3.044(2) . 3_665 yes
Ag(1) N(1) 2.175(8) . 3_655 yes
Ag(1) N(2) 2.167(8) . 2_555 yes
S(1) S(2) 1.984(6) . . yes
S(1) C(3) 1.83(1) . . yes
S(2) C(8) 1.80(1) . . yes
S(3) O(1) 1.434(9) . . yes
S(3) O(2) 1.447(10) . . yes
S(3) O(3) 1.438(9) . . yes
S(3) C(11) 1.79(1) . . yes
N(1) C(1) 1.28(1) . . yes
N(1) C(5) 1.33(2) . . yes
N(2) C(6) 1.33(2) . . yes
N(2) C(10) 1.37(2) . . yes
C(1) C(2) 1.48(2) . . yes
C(2) C(3) 1.35(2) . . yes
C(3) C(4) 1.26(2) . . yes
C(4) C(5) 1.33(2) . . yes
C(6) C(7) 1.38(2) . . yes
C(7) C(8) 1.41(2) . . yes
C(8) C(9) 1.35(2) . . yes
C(9) C(10) 1.34(2) . . yes
C(11) C(12) 1.39(1) . . yes
C(11) C(17) 1.37(2) . . yes
C(12) C(13) 1.40(2) . . yes
C(13) C(14) 1.35(2) . . yes
C(14) C(15) 1.47(2) . . yes
C(14) C(16) 1.38(2) . . yes
C(16) C(17) 1.32(2) . . yes
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
_geom_torsion_publ_flag
Ag(1) N(1) C(1) C(2) -176.8(8) 0_555 19_1 5_555 55_5 yes
Ag(1) N(1) C(5) C(4) 173(1) 0_555 19_1 5_555 55_5 yes
Ag(1) N(2) C(6) C(7) -171.3(9) 0_555 19_1 5_555 55_5 yes
Ag(1) N(2) C(10) C(9) 170.4(10) 0_555 19_1 5_555 55_5 yes
S(1) S(2) C(8) C(7) -40(1) 0_555 19_1 5_555 55_5 yes
S(1) S(2) C(8) C(9) 144.5(9) 0_555 19_1 5_555 55_5 yes
S(1) C(3) C(2) C(1) -172.4(9) 0_555 19_1 5_555 55_5 yes
S(1) C(3) C(4) C(5) 175(1) 0_555 19_1 5_555 55_5 yes
S(2) S(1) C(3) C(2) -2(1) 0_555 19_1 5_555 55_5 yes
S(2) S(1) C(3) C(4) 178.2(10) 0_555 19_1 5_555 55_5 yes
S(2) C(8) C(7) C(6) -176.8(8) 0_555 19_1 5_555 55_5 yes
S(2) C(8) C(9) C(10) 175.9(10) 0_555 19_1 5_555 55_5 yes
S(3) C(11) C(12) C(13) -176.6(9) 0_555 19_1 5_555 55_5 yes
S(3) C(11) C(17) C(16) 176(1) 0_555 19_1 5_555 55_5 yes
O(1) S(3) C(11) C(12) -127.5(10) 0_555 19_1 5_555 55_5 yes
O(1) S(3) C(11) C(17) 59(1) 0_555 19_1 5_555 55_5 yes
O(2) S(3) C(11) C(12) 114(1) 0_555 19_1 5_555 55_5 yes
O(2) S(3) C(11) C(17) -58(1) 0_555 19_1 5_555 55_5 yes
O(3) S(3) C(11) C(12) -7(1) 0_555 19_1 5_555 55_5 yes
O(3) S(3) C(11) C(17) 178(1) 0_555 19_1 5_555 55_5 yes
N(1) C(1) C(2) C(3) -8(1) 0_555 19_1 5_555 55_5 yes
N(1) C(5) C(4) C(3) 0(2) 0_555 19_1 5_555 55_5 yes
N(2) C(6) C(7) C(8) 2(1) 0_555 19_1 5_555 55_5 yes
N(2) C(10) C(9) C(8) 1(2) 0_555 19_1 5_555 55_5 yes
C(1) N(1) C(5) C(4) -1(1) 0_555 19_1 5_555 55_5 yes
C(1) C(2) C(3) C(4) 7(1) 0_555 19_1 5_555 55_5 yes
C(2) C(1) N(1) C(5) 5(1) 0_555 19_1 5_555 55_5 yes
C(2) C(3) C(4) C(5) -3(2) 0_555 19_1 5_555 55_5 yes
C(3) S(1) S(2) C(8) -96.2(6) 0_555 19_1 5_555 55_5 yes
C(6) N(2) C(10) C(9) 0(1) 0_555 19_1 5_555 55_5 yes
C(6) C(7) C(8) C(9) -1(1) 0_555 19_1 5_555 55_5 yes
C(7) C(6) N(2) C(10) 0(1) 0_555 19_1 5_555 55_5 yes
C(7) C(8) C(9) C(10) 0(1) 0_555 19_1 5_555 55_5 yes
C(11) C(12) C(13) C(14) 1(1) 0_555 19_1 5_555 55_5 yes
C(11) C(17) C(16) C(14) -2(2) 0_555 19_1 5_555 55_5 yes
C(12) C(11) C(17) C(16) 3(1) 0_555 19_1 5_555 55_5 yes
C(12) C(13) C(14) C(15) -178(1) 0_555 19_1 5_555 55_5 yes
C(12) C(13) C(14) C(16) 0(1) 0_555 19_1 5_555 55_5 yes
C(13) C(12) C(11) C(17) -3(1) 0_555 19_1 5_555 55_5 yes
C(13) C(14) C(16) C(17) 1(2) 0_555 19_1 5_555 55_5 yes
C(15) C(14) C(16) C(17) 179(1) 0_555 19_1 5_555 55_5 yes
C(15) C(14) C(16) C(17) 179(1) 0_555 19_1 5_555 55_5 yes
