#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313772.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_4313772
loop_
_publ_author_name
'Chun-Long Chen'
'Cheng-Yong Su'
'Yue-Peng Cai'
'Hua-Xin Zhang'
'An-Wu Xu'
'Bei-Sheng Kang'
'Hans-Conrad zur Loye'
_publ_section_title
;
 Multidimensional Frameworks Assembled from Silver(I) Coordination
 Polymers Containing Flexible Bis(thioquinolyl) Ligands: Role of the
 Intra- and Intermolecular Aromatic Stacking Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3738
_journal_page_last               3750
_journal_paper_doi               10.1021/ic0341035
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H20 Ag2 F6 N3 O6 S4'
_chemical_formula_weight         928.43
_chemical_name_systematic
; 
 ? 
;
_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                99.231(10)
_cell_angle_beta                 110.025(11)
_cell_angle_gamma                94.844(10)
_cell_formula_units_Z            2
_cell_length_a                   9.781(2)
_cell_length_b                   13.178(2)
_cell_length_c                   13.496(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1594.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  CCD
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9337
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  0.6502
_exptl_absorpt_correction_T_min  0.5073
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.609
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6201
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                5538
_reflns_number_total             6201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0341035si20030130_053547_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1595.0(6)
_cod_database_code               4313772
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
Ag1 Ag 1.35114(3) 0.387127(19) 0.64256(2) 0.03686(12) Uani 1 1 d . . .
Ag2 Ag 0.42986(3) 0.29304(2) 0.32551(2) 0.04606(13) Uani 1 1 d . . .
S1 S 1.30012(9) 0.27775(5) 0.46777(6) 0.02707(18) Uani 1 1 d . . .
S2 S 0.63941(9) 0.40987(5) 0.32295(6) 0.02706(18) Uani 1 1 d . . .
N1 N 1.3720(3) 0.1160(2) 0.3146(2) 0.0339(6) Uani 1 1 d . . .
N2 N 0.6863(3) 0.5778(2) 0.2006(2) 0.0295(6) Uani 1 1 d . . .
N3 N 0.2176(6) 0.2810(4) 0.1681(3) 0.0675(11) Uani 1 1 d . . .
C1 C 1.3908(5) 0.0502(3) 0.2383(3) 0.0459(9) Uani 1 1 d . . .
H1B H 1.4145 0.0768 0.1854 0.055 Uiso 1 1 calc R . .
C2 C 1.3774(5) -0.0577(3) 0.2313(3) 0.0514(10) Uani 1 1 d . . .
H2B H 1.3889 -0.1011 0.1741 0.062 Uiso 1 1 calc R . .
C3 C 1.3478(5) -0.0976(3) 0.3089(3) 0.0461(9) Uani 1 1 d . . .
H3B H 1.3417 -0.1688 0.3067 0.055 Uiso 1 1 calc R . .
C4 C 1.3261(4) -0.0310(2) 0.3934(3) 0.0341(7) Uani 1 1 d . . .
C5 C 1.3359(3) 0.0773(2) 0.3919(2) 0.0266(6) Uani 1 1 d . . .
C6 C 1.3065(4) 0.1443(2) 0.4743(2) 0.0273(6) Uani 1 1 d . . .
C7 C 1.2797(4) 0.1051(3) 0.5547(3) 0.0367(7) Uani 1 1 d . . .
H7A H 1.2641 0.1497 0.6093 0.044 Uiso 1 1 calc R . .
C8 C 1.2754(5) -0.0020(3) 0.5565(3) 0.0464(9) Uani 1 1 d . . .
H8A H 1.2581 -0.0273 0.6123 0.056 Uiso 1 1 calc R . .
C9 C 1.2962(5) -0.0673(3) 0.4774(3) 0.0441(9) Uani 1 1 d . . .
H9A H 1.2907 -0.1380 0.4782 0.053 Uiso 1 1 calc R . .
C10 C 1.1056(4) 0.2771(3) 0.3905(3) 0.0311(7) Uani 1 1 d . . .
H10A H 1.0945 0.3436 0.3689 0.037 Uiso 1 1 calc R . .
H10B H 1.0762 0.2239 0.3255 0.037 Uiso 1 1 calc R . .
C11 C 1.0020(4) 0.2579(3) 0.4492(3) 0.0371(8) Uani 1 1 d . . .
H11A H 1.0373 0.3055 0.5185 0.044 Uiso 1 1 calc R . .
H11B H 1.0020 0.1876 0.4623 0.044 Uiso 1 1 calc R . .
C12 C 0.8443(4) 0.2722(3) 0.3855(3) 0.0372(7) Uani 1 1 d . . .
H12A H 0.8196 0.2415 0.3101 0.045 Uiso 1 1 calc R . .
H12B H 0.7769 0.2361 0.4112 0.045 Uiso 1 1 calc R . .
C13 C 0.8256(4) 0.3865(2) 0.3963(3) 0.0319(7) Uani 1 1 d . . .
H13A H 0.8936 0.4219 0.3704 0.038 Uiso 1 1 calc R . .
H13B H 0.8522 0.4168 0.4720 0.038 Uiso 1 1 calc R . .
C14 C 0.6360(3) 0.3912(2) 0.1887(2) 0.0281(6) Uani 1 1 d . . .
C15 C 0.6075(4) 0.2926(3) 0.1287(3) 0.0389(8) Uani 1 1 d . . .
H15A H 0.5849 0.2366 0.1573 0.047 Uiso 1 1 calc R . .
C16 C 0.6119(5) 0.2746(3) 0.0251(3) 0.0456(9) Uani 1 1 d . . .
H16A H 0.5917 0.2069 -0.0145 0.055 Uiso 1 1 calc R . .
C17 C 0.6453(5) 0.3548(3) -0.0183(3) 0.0451(9) Uani 1 1 d . . .
H17A H 0.6501 0.3415 -0.0867 0.054 Uiso 1 1 calc R . .
C18 C 0.6728(4) 0.4582(3) 0.0393(3) 0.0357(7) Uani 1 1 d . . .
C19 C 0.7036(4) 0.5446(3) -0.0039(3) 0.0446(9) Uani 1 1 d . . .
H19A H 0.7103 0.5345 -0.0718 0.054 Uiso 1 1 calc R . .
C20 C 0.7232(5) 0.6424(3) 0.0544(3) 0.0479(9) Uani 1 1 d . . .
H20A H 0.7428 0.7000 0.0269 0.058 Uiso 1 1 calc R . .
C21 C 0.7134(4) 0.6551(3) 0.1556(3) 0.0402(8) Uani 1 1 d . . .
H21A H 0.7269 0.7225 0.1944 0.048 Uiso 1 1 calc R . .
C22 C 0.6675(3) 0.4787(2) 0.1447(2) 0.0266(6) Uani 1 1 d . . .
C25 C -0.0389(8) 0.1943(8) 0.0256(6) 0.117(3) Uani 1 1 d . . .
C26 C 0.1077(6) 0.2453(4) 0.1092(4) 0.0597(12) Uani 1 1 d . . .
S3 S 0.25514(13) 0.03179(8) -0.12957(10) 0.0547(3) Uani 1 1 d . . .
C23 C 0.0688(6) 0.0358(4) -0.2112(4) 0.0615(12) Uani 1 1 d . . .
O1 O 0.2616(6) 0.0760(5) -0.0254(3) 0.1110(18) Uani 1 1 d . . .
O2 O 0.2671(6) -0.0735(3) -0.1519(5) 0.124(2) Uani 1 1 d . . .
O3 O 0.3353(4) 0.0965(3) -0.1727(4) 0.0847(12) Uani 1 1 d . . .
F1 F 0.0330(4) 0.1312(3) -0.2057(4) 0.1097(14) Uani 1 1 d U . .
F2 F 0.0372(5) -0.0030(4) -0.3161(3) 0.1184(15) Uani 1 1 d U . .
F3 F -0.0299(4) -0.0185(3) -0.1869(4) 0.1061(13) Uani 1 1 d U . .
S4 S 1.70282(10) 0.41701(7) 0.65437(7) 0.0367(2) Uani 1 1 d . . .
O4 O 1.7123(5) 0.5065(3) 0.6105(3) 0.0858(12) Uani 1 1 d . . .
O5 O 1.6670(4) 0.3221(2) 0.5766(3) 0.0669(9) Uani 1 1 d . . .
O6 O 1.6235(4) 0.4194(4) 0.7248(3) 0.0925(15) Uani 1 1 d . . .
C24 C 1.8890(5) 0.4169(4) 0.7437(4) 0.0589(11) Uani 1 1 d . . .
F4 F 1.9393(4) 0.4975(4) 0.8184(4) 0.137(2) Uani 1 1 d . . .
F5 F 1.9003(5) 0.3377(4) 0.7894(4) 0.139(2) Uani 1 1 d . . .
F6 F 1.9792(4) 0.4111(5) 0.6914(4) 0.145(2) 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N2 Ag1 S1 150.94(7) 2_766 . ?
N2 Ag1 O6 95.55(11) 2_766 . ?
S1 Ag1 O6 104.07(9) . . ?
N2 Ag1 S2 77.17(7) 2_766 2_766 ?
S1 Ag1 S2 124.43(3) . 2_766 ?
O6 Ag1 S2 87.10(13) . 2_766 ?
N1 Ag2 N3 88.69(14) 1_455 . ?
N1 Ag2 S2 136.30(7) 1_455 . ?
N3 Ag2 S2 111.33(11) . . ?
N1 Ag2 S1 74.35(7) 1_455 1_455 ?
N3 Ag2 S1 99.46(11) . 1_455 ?
S2 Ag2 S1 134.57(3) . 1_455 ?
C6 S1 C10 102.30(15) . . ?
C6 S1 Ag1 112.48(10) . . ?
C10 S1 Ag1 106.10(11) . . ?
C6 S1 Ag2 99.71(10) . 1_655 ?
C10 S1 Ag2 103.65(10) . 1_655 ?
Ag1 S1 Ag2 129.43(3) . 1_655 ?
C14 S2 C13 101.53(15) . . ?
C14 S2 Ag2 108.31(11) . . ?
C13 S2 Ag2 117.98(10) . . ?
C14 S2 Ag1 97.82(10) . 2_766 ?
C13 S2 Ag1 106.03(11) . 2_766 ?
Ag2 S2 Ag1 121.47(3) . 2_766 ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Ag2 118.9(2) . 1_655 ?
C5 N1 Ag2 122.5(2) . 1_655 ?
C21 N2 C22 118.2(3) . . ?
C21 N2 Ag1 119.4(2) . 2_766 ?
C22 N2 Ag1 122.05(19) . 2_766 ?
C26 N3 Ag2 154.5(4) . . ?
N1 C1 C2 124.1(3) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 C4 119.8(3) . . ?
C9 C4 C3 122.8(3) . . ?
C9 C4 C5 119.8(3) . . ?
C3 C4 C5 117.5(3) . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 121.0(3) . . ?
C4 C5 C6 117.6(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 S1 120.9(2) . . ?
C5 C6 S1 119.0(2) . . ?
C6 C7 C8 121.2(3) . . ?
C9 C8 C7 119.9(3) . . ?
C8 C9 C4 121.3(3) . . ?
C11 C10 S1 115.1(2) . . ?
C10 C11 C12 112.2(3) . . ?
C13 C12 C11 111.8(3) . . ?
C12 C13 S2 114.4(2) . . ?
C15 C14 C22 120.2(3) . . ?
C15 C14 S2 119.5(2) . . ?
C22 C14 S2 120.3(2) . . ?
C14 C15 C16 121.0(3) . . ?
C17 C16 C15 120.6(3) . . ?
C16 C17 C18 120.7(3) . . ?
C17 C18 C19 122.7(3) . . ?
C17 C18 C22 119.8(3) . . ?
C19 C18 C22 117.5(3) . . ?
C20 C19 C18 119.5(3) . . ?
C19 C20 C21 119.0(3) . . ?
N2 C21 C20 124.3(3) . . ?
N2 C22 C18 121.4(3) . . ?
N2 C22 C14 120.9(3) . . ?
C18 C22 C14 117.7(3) . . ?
N3 C26 C25 177.4(6) . . ?
O2 S3 O1 118.2(4) . . ?
O2 S3 O3 114.2(3) . . ?
O1 S3 O3 114.0(3) . . ?
O2 S3 C23 102.8(3) . . ?
O1 S3 C23 102.6(3) . . ?
O3 S3 C23 101.9(2) . . ?
F3 C23 F1 104.9(4) . . ?
F3 C23 F2 104.1(4) . . ?
F1 C23 F2 106.0(5) . . ?
F3 C23 S3 114.3(4) . . ?
F1 C23 S3 113.6(4) . . ?
F2 C23 S3 113.1(4) . . ?
O4 S4 O6 116.2(3) . . ?
O4 S4 O5 113.4(2) . . ?
O6 S4 O5 113.8(3) . . ?
O4 S4 C24 104.2(2) . . ?
O6 S4 C24 102.4(2) . . ?
O5 S4 C24 105.0(2) . . ?
S4 O6 Ag1 117.5(2) . . ?
F4 C24 F5 106.9(5) . . ?
F4 C24 F6 107.1(5) . . ?
F5 C24 F6 105.6(5) . . ?
F4 C24 S4 113.3(4) . . ?
F5 C24 S4 112.2(4) . . ?
F6 C24 S4 111.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.253(3) 2_766 ?
Ag1 S1 2.4234(9) . ?
Ag1 O6 2.478(4) . ?
Ag1 S2 2.6290(9) 2_766 ?
Ag2 N1 2.322(3) 1_455 ?
Ag2 N3 2.380(5) . ?
Ag2 S2 2.4710(9) . ?
Ag2 S1 2.6619(9) 1_455 ?
S1 C6 1.781(3) . ?
S1 C10 1.828(3) . ?
S1 Ag2 2.6619(9) 1_655 ?
S2 C14 1.777(3) . ?
S2 C13 1.830(3) . ?
S2 Ag1 2.6290(9) 2_766 ?
N1 C1 1.310(4) . ?
N1 C5 1.366(4) . ?
N1 Ag2 2.322(3) 1_655 ?
N2 C21 1.319(4) . ?
N2 C22 1.363(4) . ?
N2 Ag1 2.253(3) 2_766 ?
N3 C26 1.103(7) . ?
C1 C2 1.403(6) . ?
C2 C3 1.346(6) . ?
C3 C4 1.412(5) . ?
C4 C9 1.406(5) . ?
C4 C5 1.427(4) . ?
C5 C6 1.430(4) . ?
C6 C7 1.365(4) . ?
C7 C8 1.413(5) . ?
C8 C9 1.343(5) . ?
C10 C11 1.513(4) . ?
C11 C12 1.532(5) . ?
C12 C13 1.522(4) . ?
C14 C15 1.367(4) . ?
C14 C22 1.436(4) . ?
C15 C16 1.395(5) . ?
C16 C17 1.356(6) . ?
C17 C18 1.410(5) . ?
C18 C19 1.415(5) . ?
C18 C22 1.423(4) . ?
C19 C20 1.360(6) . ?
C20 C21 1.386(5) . ?
C25 C26 1.506(9) . ?
S3 O2 1.395(4) . ?
S3 O1 1.410(4) . ?
S3 O3 1.429(4) . ?
S3 C23 1.789(6) . ?
C23 F3 1.314(6) . ?
C23 F1 1.331(6) . ?
C23 F2 1.342(6) . ?
S4 O4 1.412(3) . ?
S4 O6 1.416(3) . ?
S4 O5 1.429(3) . ?
S4 C24 1.807(5) . ?
C24 F4 1.272(6) . ?
C24 F5 1.289(6) . ?
C24 F6 1.305(6) . ?
