#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:36:21 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702326.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_7702326
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         'C10 H8 Ag F3 N2 P S2 '
_chemical_formula_sum            'C20 H16 Ag F6 N4 P S4'
_chemical_formula_weight         693.45
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.30(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.068(6)
_cell_length_b                   19.811(5)
_cell_length_c                   11.485(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     2508(2)
_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 1.0381
_diffrn_measured_fraction_theta_max 1.0381
_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  0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3121
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3032
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0005
_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         0.1196
_reflns_number_gt                2149
_reflns_number_total             2999
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b106032p.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        2507(1)
_cod_original_formula_sum        'C20 H16 Ag F6 N4 P S4 '
_cod_database_code               7702326
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-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 1.0000 0.20834(2) 0.7500 0.0643(1) Uani 1.00 d S . .
S(1) S 0.7990(1) 0.42786(5) 1.15373(8) 0.0584(3) Uani 1.00 d . . .
S(2) S 0.88140(9) 0.51570(5) 1.11675(8) 0.0535(3) Uani 1.00 d . . .
P(1) P 0.5000 0.38390(6) 0.7500 0.0437(3) Uani 1.00 d S . .
F(1) F 0.5478(2) 0.3848(1) 0.8859(2) 0.0653(7) Uani 1.00 d . . .
F(2) F 0.5962(3) 0.4410(1) 0.7268(2) 0.0773(8) Uani 1.00 d . . .
F(3) F 0.5956(3) 0.3276(1) 0.7262(2) 0.0855(9) Uani 1.00 d . . .
N(1) N 0.9112(3) 0.2791(1) 0.8803(3) 0.0487(8) Uani 1.00 d . . .
N(2) N 0.8728(3) 0.1416(1) 0.6299(2) 0.0478(8) Uani 1.00 d . . .
C(1) C 0.9137(4) 0.2631(2) 0.9940(4) 0.055(1) Uani 1.00 d . . .
C(2) C 0.8799(4) 0.3075(2) 1.0785(3) 0.055(1) Uani 1.00 d . . .
C(3) C 0.8444(3) 0.3717(2) 1.0455(3) 0.0440(9) Uani 1.00 d . . .
C(4) C 0.8413(3) 0.3892(2) 0.9279(3) 0.0464(9) Uani 1.00 d . . .
C(5) C 0.8745(3) 0.3418(2) 0.8502(3) 0.0475(9) Uani 1.00 d . . .
C(6) C 0.7651(4) 0.1638(2) 0.5813(3) 0.054(1) Uani 1.00 d . . .
C(7) C 0.6889(3) 0.1256(2) 0.5063(3) 0.0503(10) Uani 1.00 d . . .
C(8) C 0.7230(3) 0.0605(2) 0.4795(3) 0.0396(8) Uani 1.00 d . . .
C(9) C 0.8331(3) 0.0368(1) 0.5294(3) 0.0405(8) Uani 1.00 d . . .
C(10) C 0.9038(3) 0.0788(2) 0.6025(3) 0.0437(9) Uani 1.00 d . . .
H(1) H 0.9397 0.2186 1.0171 0.0760 Uiso 1.00 calc . . .
H(2) H 0.8828 0.2933 1.1580 0.0760 Uiso 1.00 calc . . .
H(3) H 0.8168 0.4332 0.9019 0.0760 Uiso 1.00 calc . . .
H(4) H 0.8713 0.3532 0.7683 0.0760 Uiso 1.00 calc . . .
H(5) H 0.7415 0.2092 0.5996 0.0760 Uiso 1.00 calc . . .
H(6) H 0.6131 0.1445 0.4724 0.0760 Uiso 1.00 calc . . .
H(7) H 0.8594 -0.0079 0.5131 0.0760 Uiso 1.00 calc . . .
H(8) H 0.9807 0.0624 0.6364 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)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;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)
;
P P 0.102 0.094
;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
N(1) Ag(1) N(1) 106.1(1) . 2_756 0_555 yes
N(1) Ag(1) N(2) 117.4(1) . . 0_555 yes
N(1) Ag(1) N(2) 103.42(10) . 2_756 0_555 yes
N(1) Ag(1) N(2) 103.42(10) 2_756 . 0_555 yes
N(1) Ag(1) N(2) 117.4(1) 2_756 2_756 0_555 yes
N(2) Ag(1) N(2) 109.7(1) . 2_756 0_555 yes
S(2) S(1) C(3) 103.3(1) . . 0_555 yes
S(1) S(2) C(8) 106.4(1) . 6_656 0_555 yes
F(1) P(1) F(1) 178.8(2) . 2_656 0_555 yes
F(1) P(1) F(2) 89.4(1) . . 0_555 yes
F(1) P(1) F(2) 89.7(1) . 2_656 0_555 yes
F(1) P(1) F(3) 90.6(1) . . 0_555 yes
F(1) P(1) F(3) 90.3(1) . 2_656 0_555 yes
F(1) P(1) F(2) 89.7(1) 2_656 . 0_555 yes
F(1) P(1) F(2) 89.4(1) 2_656 2_656 0_555 yes
F(1) P(1) F(3) 90.3(1) 2_656 . 0_555 yes
F(1) P(1) F(3) 90.6(1) 2_656 2_656 0_555 yes
F(2) P(1) F(2) 89.5(2) . 2_656 0_555 yes
F(2) P(1) F(3) 90.2(2) . . 0_555 yes
F(2) P(1) F(3) 179.6(1) . 2_656 0_555 yes
F(2) P(1) F(3) 179.6(1) 2_656 . 0_555 yes
F(2) P(1) F(3) 90.2(2) 2_656 2_656 0_555 yes
F(3) P(1) F(3) 90.1(2) . 2_656 0_555 yes
Ag(1) N(1) C(1) 120.7(2) . . 0_555 yes
Ag(1) N(1) C(5) 121.7(2) . . 0_555 yes
C(1) N(1) C(5) 116.7(3) . . 0_555 yes
Ag(1) N(2) C(6) 122.2(2) . . 0_555 yes
Ag(1) N(2) C(10) 121.4(2) . . 0_555 yes
C(6) N(2) C(10) 116.4(3) . . 0_555 yes
N(1) C(1) C(2) 123.2(3) . . 0_555 yes
C(1) C(2) C(3) 118.9(3) . . 0_555 yes
S(1) C(3) C(2) 118.6(3) . . 0_555 yes
S(1) C(3) C(4) 122.7(3) . . 0_555 yes
C(2) C(3) C(4) 118.7(3) . . 0_555 yes
C(3) C(4) C(5) 118.5(3) . . 0_555 yes
N(1) C(5) C(4) 124.0(3) . . 0_555 yes
N(2) C(6) C(7) 123.3(3) . . 0_555 yes
C(6) C(7) C(8) 119.2(3) . . 0_555 yes
S(2) C(8) C(7) 115.6(2) 6_646 . 0_555 yes
S(2) C(8) C(9) 126.2(3) 6_646 . 0_555 yes
C(7) C(8) C(9) 118.2(3) . . 0_555 yes
C(8) C(9) C(10) 118.6(3) . . 0_555 yes
N(2) C(10) C(9) 124.3(3) . . 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) N(1) 2.333(3) . . yes
Ag(1) N(1) 2.333(3) . 2_756 yes
Ag(1) N(2) 2.297(3) . . yes
Ag(1) N(2) 2.297(3) . 2_756 yes
S(1) S(2) 2.028(2) . . yes
S(1) C(3) 1.776(4) . . yes
S(2) C(8) 1.763(3) . 6_656 yes
P(1) F(1) 1.601(2) . . yes
P(1) F(1) 1.601(2) . 2_656 yes
P(1) F(2) 1.592(2) . . yes
P(1) F(2) 1.592(2) . 2_656 yes
P(1) F(3) 1.579(2) . . yes
P(1) F(3) 1.579(2) . 2_656 yes
N(1) C(1) 1.341(5) . . yes
N(1) C(5) 1.342(4) . . yes
N(2) C(6) 1.343(5) . . yes
N(2) C(10) 1.336(4) . . yes
C(1) C(2) 1.388(6) . . yes
C(2) C(3) 1.373(5) . . yes
C(3) C(4) 1.391(4) . . yes
C(4) C(5) 1.370(5) . . yes
C(6) C(7) 1.375(5) . . yes
C(7) C(8) 1.386(4) . . yes
C(8) C(9) 1.381(4) . . yes
C(9) C(10) 1.374(5) . . 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) 169.5(3) 0_555 24_1 5_555 55_5 yes
Ag(1) N(1) C(5) C(4) -168.4(3) 0_555 24_1 5_555 55_5 yes
Ag(1) N(1) C(1) C(2) 169.5(3) 0_555 24_1 5_555 55_5 yes
Ag(1) N(1) C(5) C(4) -168.4(3) 0_555 24_1 5_555 55_5 yes
Ag(1) N(2) C(6) C(7) 177.9(3) 0_555 24_1 5_555 55_5 yes
Ag(1) N(2) C(10) C(9) -178.6(2) 0_555 24_1 5_555 55_5 yes
Ag(1) N(2) C(6) C(7) 177.9(3) 0_555 24_1 5_555 55_5 yes
Ag(1) N(2) C(10) C(9) -178.6(2) 0_555 24_1 5_555 55_5 yes
S(1) C(3) C(2) C(1) 179.0(3) 0_555 24_1 5_555 55_5 yes
S(1) C(3) C(4) C(5) -178.0(3) 0_555 24_1 5_555 55_5 yes
S(2) S(1) C(3) C(2) 136.4(3) 0_555 24_1 5_555 55_5 yes
S(2) S(1) C(3) C(4) -45.9(3) 0_555 24_1 5_555 55_5 yes
N(1) Ag(1) N(1) C(1) -142.2(3) 0_555 24_1 5_555 55_5 yes
N(1) Ag(1) N(1) C(5) 26.4(2) 0_555 24_1 5_555 55_5 yes
N(1) Ag(1) N(2) C(6) 38.8(3) 0_555 24_1 5_555 55_5 yes
N(1) Ag(1) N(2) C(10) -142.8(2) 0_555 24_1 5_555 55_5 yes
N(1) Ag(1) N(2) C(6) -77.6(3) 0_555 24_1 5_555 55_5 yes
N(1) Ag(1) N(2) C(10) 100.8(3) 0_555 24_1 5_555 55_5 yes
N(1) C(1) C(2) C(3) -1.4(6) 0_555 24_1 5_555 55_5 yes
N(1) C(5) C(4) C(3) -0.6(6) 0_555 24_1 5_555 55_5 yes
N(2) Ag(1) N(1) C(1) 102.9(3) 0_555 24_1 5_555 55_5 yes
N(2) Ag(1) N(1) C(5) -88.6(3) 0_555 24_1 5_555 55_5 yes
N(2) Ag(1) N(1) C(1) -18.0(3) 0_555 24_1 5_555 55_5 yes
N(2) Ag(1) N(1) C(5) 150.5(3) 0_555 24_1 5_555 55_5 yes
N(2) Ag(1) N(2) C(6) 156.4(3) 0_555 24_1 5_555 55_5 yes
N(2) Ag(1) N(2) C(10) -25.2(2) 0_555 24_1 5_555 55_5 yes
N(2) C(6) C(7) C(8) 0.7(6) 0_555 24_1 5_555 55_5 yes
N(2) C(10) C(9) C(8) 0.5(5) 0_555 24_1 5_555 55_5 yes
C(1) N(1) C(5) C(4) 0.6(5) 0_555 24_1 5_555 55_5 yes
C(1) C(2) C(3) C(4) 1.3(6) 0_555 24_1 5_555 55_5 yes
C(2) C(1) N(1) C(5) 0.4(6) 0_555 24_1 5_555 55_5 yes
C(2) C(3) C(4) C(5) -0.3(5) 0_555 24_1 5_555 55_5 yes
C(3) S(1) S(2) C(8) 91.4(2) 0_555 24_1 5_555 55_5 yes
C(6) N(2) C(10) C(9) -0.1(5) 0_555 24_1 5_555 55_5 yes
C(6) C(7) C(8) C(9) -0.2(5) 0_555 24_1 5_555 55_5 yes
C(7) C(6) N(2) C(10) -0.5(5) 0_555 24_1 5_555 55_5 yes
C(7) C(8) C(9) C(10) -0.4(5) 0_555 24_1 5_555 55_5 yes
C(7) C(8) C(9) C(10) -0.4(5) 0_555 24_1 5_555 55_5 yes
