#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:20:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179838 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/34/7013497.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_7013497
loop_
_publ_author_name
'Song, Rui-Feng'
'Xie, Ya-Bo'
'Li, Jian-Rong'
'Bu, Xian-He'
_publ_section_title
;
 Formation of novel discrete silver(i) coordination architectures with
 quinoline-based monothioethers: adjusting the intramolecular Ag?Ag
 distances and complex structures by ligands modifications and
 variations of counter anions
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4742
_journal_paper_doi               10.1039/b309176g
_journal_year                    2003
_chemical_formula_sum            'C15 H12 Ag2 N4 O6 S'
_chemical_formula_weight         592.09
_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                107.237(6)
_cell_angle_beta                 100.105(7)
_cell_angle_gamma                97.077(7)
_cell_formula_units_Z            2
_cell_length_a                   8.621(4)
_cell_length_b                   10.408(5)
_cell_length_c                   10.829(5)
_cell_measurement_reflns_used    773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      3.37
_cell_volume                     897.6(7)
_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 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4197
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.648786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0457
_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)+(0.0267P)²+3.7303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                2413
_reflns_number_total             3344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309176g.txt
_cod_data_source_block           2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        897.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013497
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 0.08153(7) -0.08554(5) 0.07916(6) 0.0448(2) Uani 1 1 d . . .
Ag2 Ag 0.22789(8) 0.45626(6) 0.05023(6) 0.0521(2) Uani 1 1 d . . .
S1 S 0.20067(19) 0.21538(16) 0.06662(16) 0.0298(4) Uani 1 1 d . . .
N1 N 0.2076(6) -0.1515(5) -0.1075(5) 0.0292(12) Uani 1 1 d . . .
N2 N 0.1524(7) 0.1101(5) 0.2548(6) 0.0389(14) Uani 1 1 d . . .
C1 C 0.1462(9) -0.2825(7) -0.1733(7) 0.0410(17) Uani 1 1 d . . .
H1A H 0.1025 -0.3342 -0.1266 0.049 Uiso 1 1 calc R . .
C2 C 0.1417(9) -0.3496(8) -0.3070(8) 0.0493(19) Uani 1 1 d . . .
H2A H 0.0951 -0.4416 -0.3473 0.059 Uiso 1 1 calc R . .
C3 C 0.2076(10) -0.2759(8) -0.3762(8) 0.054(2) Uani 1 1 d . . .
H3A H 0.2043 -0.3168 -0.4657 0.064 Uiso 1 1 calc R . .
C4 C 0.2813(9) -0.1367(7) -0.3112(7) 0.0403(17) Uani 1 1 d . . .
C5 C 0.3589(12) -0.0582(9) -0.3773(8) 0.063(2) Uani 1 1 d . . .
H5A H 0.3576 -0.0964 -0.4669 0.075 Uiso 1 1 calc R . .
C6 C 0.4355(11) 0.0729(9) -0.3099(9) 0.062(2) Uani 1 1 d . . .
H6A H 0.4884 0.1238 -0.3528 0.074 Uiso 1 1 calc R . .
C7 C 0.4346(10) 0.1308(8) -0.1767(9) 0.053(2) Uani 1 1 d . . .
H7A H 0.4876 0.2207 -0.1326 0.064 Uiso 1 1 calc R . .
C8 C 0.3592(8) 0.0616(7) -0.1075(7) 0.0342(15) Uani 1 1 d . . .
C9 C 0.2788(8) -0.0772(7) -0.1755(7) 0.0347(16) Uani 1 1 d . . .
C10 C 0.3720(8) 0.1292(7) 0.0363(7) 0.0346(16) Uani 1 1 d . . .
H10A H 0.4710 0.1960 0.0731 0.041 Uiso 1 1 calc R . .
H10B H 0.3759 0.0612 0.0811 0.041 Uiso 1 1 calc R . .
C11 C 0.2128(8) 0.2257(7) 0.2362(6) 0.0313(15) Uani 1 1 d . . .
C12 C 0.2785(9) 0.3472(7) 0.3381(7) 0.0408(17) Uani 1 1 d . . .
H12A H 0.3211 0.4253 0.3214 0.049 Uiso 1 1 calc R . .
C13 C 0.2781(10) 0.3473(8) 0.4654(8) 0.050(2) Uani 1 1 d . . .
H13A H 0.3217 0.4266 0.5369 0.060 Uiso 1 1 calc R . .
C14 C 0.2142(11) 0.2319(8) 0.4868(7) 0.055(2) Uani 1 1 d . . .
H14A H 0.2117 0.2322 0.5724 0.066 Uiso 1 1 calc R . .
C15 C 0.1538(11) 0.1152(8) 0.3807(7) 0.052(2) Uani 1 1 d . . .
H15A H 0.1119 0.0361 0.3962 0.062 Uiso 1 1 calc R . .
N3 N 0.1145(8) 0.6902(6) 0.2208(7) 0.0471(16) Uani 1 1 d . . .
N4 N 0.3850(8) 0.4761(8) -0.1627(7) 0.0541(18) Uani 1 1 d . . .
O1 O 0.1095(8) 0.6644(7) 0.1002(6) 0.0752(19) Uani 1 1 d . . .
O2 O 0.0889(10) 0.8006(6) 0.2853(8) 0.100(3) Uani 1 1 d . . .
O3 O 0.1415(9) 0.6006(6) 0.2699(6) 0.078(2) Uani 1 1 d . . .
O4 O 0.4054(8) 0.5750(6) -0.0594(7) 0.0769(19) Uani 1 1 d . . .
O5 O 0.2618(7) 0.3895(6) -0.1929(6) 0.0649(16) Uani 1 1 d . . .
O6 O 0.4837(9) 0.4618(9) -0.2324(7) 0.106(3) 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'
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 N1 127.48(19) . . ?
N2 Ag1 S1 130.44(16) . 2 ?
N1 Ag1 S1 92.20(13) . 2 ?
N2 Ag1 Ag1 86.67(15) . 2 ?
N1 Ag1 Ag1 83.11(12) . 2 ?
S1 Ag1 Ag1 67.97(5) 2 2 ?
O1 Ag2 O4 86.1(2) . . ?
O1 Ag2 S1 142.80(15) . . ?
O4 Ag2 S1 130.96(15) . . ?
O1 Ag2 O5 109.1(2) . . ?
O4 Ag2 O5 48.91(19) . . ?
S1 Ag2 O5 96.60(14) . . ?
C11 S1 C10 99.1(3) . . ?
C11 S1 Ag2 109.1(2) . . ?
C10 S1 Ag2 115.4(2) . . ?
C11 S1 Ag1 110.7(2) . 2 ?
C10 S1 Ag1 116.7(2) . 2 ?
Ag2 S1 Ag1 105.66(6) . 2 ?
C1 N1 C9 116.9(6) . . ?
C1 N1 Ag1 106.8(4) . . ?
C9 N1 Ag1 132.3(4) . . ?
C11 N2 C15 117.0(6) . . ?
C11 N2 Ag1 118.8(4) . . ?
C15 N2 Ag1 123.8(5) . . ?
N1 C1 C2 125.6(7) . . ?
N1 C1 H1A 117.2 . . ?
C2 C1 H1A 117.2 . . ?
C3 C2 C1 117.9(7) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 121.7(7) . . ?
C5 C4 C9 120.1(7) . . ?
C3 C4 C9 118.2(7) . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 119.9(7) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C8 C7 C6 123.0(8) . . ?
C8 C7 H7A 118.5 . . ?
C6 C7 H7A 118.5 . . ?
C7 C8 C9 118.3(6) . . ?
C7 C8 C10 119.3(7) . . ?
C9 C8 C10 122.3(6) . . ?
N1 C9 C4 121.5(6) . . ?
N1 C9 C8 119.8(6) . . ?
C4 C9 C8 118.6(6) . . ?
C8 C10 S1 111.6(5) . . ?
C8 C10 H10A 109.3 . . ?
S1 C10 H10A 109.3 . . ?
C8 C10 H10B 109.3 . . ?
S1 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C12 123.9(6) . . ?
N2 C11 S1 115.2(5) . . ?
C12 C11 S1 120.9(5) . . ?
C13 C12 C11 117.0(7) . . ?
C13 C12 H12A 121.5 . . ?
C11 C12 H12A 121.5 . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 119.1(7) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
N2 C15 C14 122.7(7) . . ?
N2 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
O2 N3 O3 122.4(8) . . ?
O2 N3 O1 119.8(7) . . ?
O3 N3 O1 117.8(7) . . ?
O6 N4 O5 120.0(8) . . ?
O6 N4 O4 122.4(8) . . ?
O5 N4 O4 117.6(8) . . ?
N3 O1 Ag2 101.6(5) . . ?
N4 O4 Ag2 95.9(5) . . ?
N4 O5 Ag2 92.2(5) . . ?
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 2.265(5) . ?
Ag1 N1 2.422(5) . ?
Ag1 S1 2.6106(19) 2 ?
Ag1 Ag1 3.1091(14) 2 ?
Ag2 O1 2.464(7) . ?
Ag2 O4 2.514(7) . ?
Ag2 S1 2.551(2) . ?
Ag2 O5 2.596(6) . ?
S1 C11 1.791(6) . ?
S1 C10 1.849(6) . ?
S1 Ag1 2.6106(19) 2 ?
N1 C1 1.327(8) . ?
N1 C9 1.378(8) . ?
N2 C11 1.336(8) . ?
N2 C15 1.346(9) . ?
C1 C2 1.399(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.362(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.418(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.417(10) . ?
C4 C9 1.420(9) . ?
C5 C6 1.360(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.390(11) . ?
C6 H6A 0.9300 . ?
C7 C8 1.371(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.433(9) . ?
C8 C10 1.484(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.383(9) . ?
C12 C13 1.379(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.358(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.369(10) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
N3 O2 1.224(8) . ?
N3 O3 1.229(8) . ?
N3 O1 1.244(8) . ?
N4 O6 1.227(9) . ?
N4 O5 1.231(8) . ?
N4 O4 1.243(9) . ?
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
O1 Ag2 S1 C11 -56.8(4) . . . . ?
O4 Ag2 S1 C11 129.9(3) . . . . ?
O5 Ag2 S1 C11 169.1(3) . . . . ?
O1 Ag2 S1 C10 -167.2(3) . . . . ?
O4 Ag2 S1 C10 19.4(3) . . . . ?
O5 Ag2 S1 C10 58.6(3) . . . . ?
O1 Ag2 S1 Ag1 62.3(3) . . . 2 ?
O4 Ag2 S1 Ag1 -111.0(2) . . . 2 ?
O5 Ag2 S1 Ag1 -71.90(14) . . . 2 ?
N2 Ag1 N1 C1 169.0(4) . . . . ?
S1 Ag1 N1 C1 -43.0(4) 2 . . . ?
Ag1 Ag1 N1 C1 -110.5(4) 2 . . . ?
N2 Ag1 N1 C9 -35.2(7) . . . . ?
S1 Ag1 N1 C9 112.7(6) 2 . . . ?
Ag1 Ag1 N1 C9 45.2(6) 2 . . . ?
N1 Ag1 N2 C11 33.4(6) . . . . ?
S1 Ag1 N2 C11 -102.4(5) 2 . . . ?
Ag1 Ag1 N2 C11 -45.3(5) 2 . . . ?
N1 Ag1 N2 C15 -139.2(6) . . . . ?
S1 Ag1 N2 C15 85.0(6) 2 . . . ?
Ag1 Ag1 N2 C15 142.1(6) 2 . . . ?
C9 N1 C1 C2 -2.9(10) . . . . ?
Ag1 N1 C1 C2 157.2(6) . . . . ?
N1 C1 C2 C3 1.0(12) . . . . ?
C1 C2 C3 C4 1.6(11) . . . . ?
C2 C3 C4 C5 176.5(8) . . . . ?
C2 C3 C4 C9 -2.1(11) . . . . ?
C3 C4 C5 C6 -176.6(8) . . . . ?
C9 C4 C5 C6 2.0(12) . . . . ?
C4 C5 C6 C7 -1.4(14) . . . . ?
C5 C6 C7 C8 0.1(14) . . . . ?
C6 C7 C8 C9 0.5(11) . . . . ?
C6 C7 C8 C10 176.7(7) . . . . ?
C1 N1 C9 C4 2.2(9) . . . . ?
Ag1 N1 C9 C4 -151.6(5) . . . . ?
C1 N1 C9 C8 -174.8(6) . . . . ?
Ag1 N1 C9 C8 31.3(9) . . . . ?
C5 C4 C9 N1 -178.5(7) . . . . ?
C3 C4 C9 N1 0.2(10) . . . . ?
C5 C4 C9 C8 -1.4(10) . . . . ?
C3 C4 C9 C8 177.2(6) . . . . ?
C7 C8 C9 N1 177.3(6) . . . . ?
C10 C8 C9 N1 1.2(9) . . . . ?
C7 C8 C9 C4 0.2(9) . . . . ?
C10 C8 C9 C4 -175.9(6) . . . . ?
C7 C8 C10 S1 94.1(7) . . . . ?
C9 C8 C10 S1 -89.8(7) . . . . ?
C11 S1 C10 C8 159.4(5) . . . . ?
Ag2 S1 C10 C8 -84.2(5) . . . . ?
Ag1 S1 C10 C8 40.7(5) 2 . . . ?
C15 N2 C11 C12 1.4(10) . . . . ?
Ag1 N2 C11 C12 -171.6(5) . . . . ?
C15 N2 C11 S1 -177.5(6) . . . . ?
Ag1 N2 C11 S1 9.4(7) . . . . ?
C10 S1 C11 N2 -78.8(5) . . . . ?
Ag2 S1 C11 N2 160.2(4) . . . . ?
Ag1 S1 C11 N2 44.3(5) 2 . . . ?
C10 S1 C11 C12 102.2(6) . . . . ?
Ag2 S1 C11 C12 -18.8(6) . . . . ?
Ag1 S1 C11 C12 -134.7(5) 2 . . . ?
N2 C11 C12 C13 -1.1(11) . . . . ?
S1 C11 C12 C13 177.8(5) . . . . ?
C11 C12 C13 C14 -0.4(11) . . . . ?
C12 C13 C14 C15 1.4(13) . . . . ?
C11 N2 C15 C14 -0.3(12) . . . . ?
Ag1 N2 C15 C14 172.4(6) . . . . ?
C13 C14 C15 N2 -1.1(13) . . . . ?
O2 N3 O1 Ag2 168.2(7) . . . . ?
O3 N3 O1 Ag2 -13.7(8) . . . . ?
O4 Ag2 O1 N3 -130.3(5) . . . . ?
S1 Ag2 O1 N3 54.7(6) . . . . ?
O5 Ag2 O1 N3 -174.2(4) . . . . ?
O6 N4 O4 Ag2 -155.0(7) . . . . ?
O5 N4 O4 Ag2 23.8(7) . . . . ?
O1 Ag2 O4 N4 -132.7(5) . . . . ?
S1 Ag2 O4 N4 43.3(5) . . . . ?
O5 Ag2 O4 N4 -13.0(4) . . . . ?
O6 N4 O5 Ag2 155.9(7) . . . . ?
O4 N4 O5 Ag2 -22.9(7) . . . . ?
O1 Ag2 O5 N4 79.6(5) . . . . ?
O4 Ag2 O5 N4 13.1(4) . . . . ?
S1 Ag2 O5 N4 -127.7(5) . . . . ?
