#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:20:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179838 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/34/7013499.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_7013499
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 Ag N3 O3 S'
_chemical_formula_weight         422.21
_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                116.611(6)
_cell_angle_beta                 112.350(6)
_cell_angle_gamma                96.984(6)
_cell_formula_units_Z            2
_cell_length_a                   9.733(4)
_cell_length_b                   9.753(3)
_cell_length_c                   10.233(4)
_cell_measurement_reflns_used    678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.42
_cell_volume                     751.5(5)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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    0.0668
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4322
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.756735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0026(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0416
_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)+(0.0393P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2030
_reflns_number_total             3022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309176g.txt
_cod_data_source_block           4
_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_sg_symbol_H-M      P-1
_cod_database_code               7013499
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 0.86420(5) 0.32911(5) 0.73236(5) 0.0572(2) Uani 1 1 d . . .
S1 S 0.69567(15) 0.15299(16) 0.34401(18) 0.0500(4) Uani 1 1 d . . .
N1 N 0.6310(4) 0.3601(5) 0.7091(5) 0.0395(9) Uani 1 1 d . . .
N2 N 0.9634(4) -0.1982(5) 0.2608(4) 0.0393(9) Uani 1 1 d . . .
C1 C 0.6576(6) 0.4764(6) 0.8562(6) 0.0470(12) Uani 1 1 d . . .
H1 H 0.7477 0.5001 0.9508 0.056 Uiso 1 1 calc R . .
C2 C 0.5582(6) 0.5675(6) 0.8797(7) 0.0499(13) Uani 1 1 d . . .
H2 H 0.5808 0.6463 0.9870 0.060 Uiso 1 1 calc R . .
C3 C 0.4292(5) 0.5385(6) 0.7432(6) 0.0424(11) Uani 1 1 d . . .
H3 H 0.3635 0.5995 0.7556 0.051 Uiso 1 1 calc R . .
C4 C 0.3955(5) 0.4158(5) 0.5835(6) 0.0347(10) Uani 1 1 d . . .
C5 C 0.2641(5) 0.3827(6) 0.4380(6) 0.0458(12) Uani 1 1 d . . .
H5 H 0.1989 0.4447 0.4469 0.055 Uiso 1 1 calc R . .
C6 C 0.2322(5) 0.2606(6) 0.2850(7) 0.0509(13) Uani 1 1 d . . .
H6 H 0.1466 0.2407 0.1890 0.061 Uiso 1 1 calc R . .
C7 C 0.3276(5) 0.1644(6) 0.2708(6) 0.0464(12) Uani 1 1 d . . .
H7 H 0.3032 0.0807 0.1647 0.056 Uiso 1 1 calc R . .
C8 C 0.4559(5) 0.1896(5) 0.4083(5) 0.0338(10) Uani 1 1 d . . .
C9 C 0.4969(5) 0.3220(5) 0.5680(5) 0.0306(9) Uani 1 1 d . . .
C10 C 0.5474(5) 0.0747(5) 0.3831(6) 0.0379(11) Uani 1 1 d . . .
H10A H 0.4766 -0.0349 0.2885 0.045 Uiso 1 1 calc R . .
H10B H 0.5979 0.0700 0.4823 0.045 Uiso 1 1 calc R . .
C11 C 0.9677(6) -0.0888(6) 0.2161(6) 0.0450(12) Uani 1 1 d . . .
H11 H 1.0304 -0.0831 0.1679 0.054 Uiso 1 1 calc R . .
C12 C 0.8845(6) 0.0150(6) 0.2378(6) 0.0427(11) Uani 1 1 d . . .
H12 H 0.8922 0.0902 0.2062 0.051 Uiso 1 1 calc R . .
C13 C 0.7884(5) 0.0075(5) 0.3073(5) 0.0372(11) Uani 1 1 d . . .
C14 C 0.7791(5) -0.1082(5) 0.3485(6) 0.0382(11) Uani 1 1 d . . .
H14 H 0.7137 -0.1196 0.3925 0.046 Uiso 1 1 calc R . .
C15 C 0.8680(5) -0.2069(5) 0.3235(6) 0.0386(11) Uani 1 1 d . . .
H15 H 0.8609 -0.2844 0.3522 0.046 Uiso 1 1 calc R . .
N3 N 1.1244(5) 0.6572(5) 0.8891(6) 0.0493(11) Uani 1 1 d . . .
O1 O 1.0465(5) 0.6293(6) 0.9522(5) 0.0744(12) Uani 1 1 d . . .
O2 O 1.0812(5) 0.5573(5) 0.7430(5) 0.0703(11) Uani 1 1 d . . .
O3 O 1.2430(7) 0.7791(6) 0.9697(6) 0.116(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'
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 154.73(14) 2_756 . ?
N2 Ag1 O1 102.26(14) 2_756 . ?
N1 Ag1 O1 98.18(13) . . ?
C13 S1 C10 103.7(2) . . ?
C1 N1 C9 118.7(4) . . ?
C1 N1 Ag1 108.5(3) . . ?
C9 N1 Ag1 128.3(3) . . ?
C15 N2 C11 116.7(4) . . ?
C15 N2 Ag1 121.5(3) . 2_756 ?
C11 N2 Ag1 121.1(3) . 2_756 ?
N1 C1 C2 124.1(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 C9 119.2(4) . . ?
C5 C4 C9 119.4(4) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 122.1(5) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 118.6(4) . . ?
C7 C8 C10 118.9(4) . . ?
C9 C8 C10 122.6(4) . . ?
N1 C9 C8 121.0(4) . . ?
N1 C9 C4 119.7(4) . . ?
C8 C9 C4 119.3(4) . . ?
C8 C10 S1 107.3(3) . . ?
C8 C10 H10A 110.3 . . ?
S1 C10 H10A 110.3 . . ?
C8 C10 H10B 110.3 . . ?
S1 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 C12 123.2(4) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 117.7(4) . . ?
C14 C13 S1 125.3(3) . . ?
C12 C13 S1 116.9(3) . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N2 C15 C14 124.0(4) . . ?
N2 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
O2 N3 O3 119.7(5) . . ?
O2 N3 O1 118.1(5) . . ?
O3 N3 O1 122.2(5) . . ?
N3 O1 Ag1 103.1(3) . . ?
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 2.228(4) 2_756 ?
Ag1 N1 2.263(4) . ?
Ag1 O1 2.565(5) . ?
S1 C13 1.750(4) . ?
S1 C10 1.808(4) . ?
N1 C1 1.312(6) . ?
N1 C9 1.376(5) . ?
N2 C15 1.328(5) . ?
N2 C11 1.338(6) . ?
N2 Ag1 2.228(4) 2_756 ?
C1 C2 1.406(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.354(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(6) . ?
C4 C9 1.429(5) . ?
C5 C6 1.355(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.409(6) . ?
C8 C10 1.508(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.365(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(6) . ?
C14 C15 1.375(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N3 O2 1.216(5) . ?
N3 O3 1.220(6) . ?
N3 O1 1.243(5) . ?
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
N2 Ag1 N1 C1 110.0(4) 2_756 . . . ?
O1 Ag1 N1 C1 -33.8(3) . . . . ?
N2 Ag1 N1 C9 -94.6(4) 2_756 . . . ?
O1 Ag1 N1 C9 121.6(4) . . . . ?
C9 N1 C1 C2 -0.9(7) . . . . ?
Ag1 N1 C1 C2 157.2(4) . . . . ?
N1 C1 C2 C3 -2.1(8) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C2 C3 C4 C5 -179.1(4) . . . . ?
C2 C3 C4 C9 1.0(7) . . . . ?
C3 C4 C5 C6 -178.5(4) . . . . ?
C9 C4 C5 C6 1.4(7) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
C5 C6 C7 C8 -0.5(8) . . . . ?
C6 C7 C8 C9 -3.2(7) . . . . ?
C6 C7 C8 C10 176.7(4) . . . . ?
C1 N1 C9 C8 -174.8(4) . . . . ?
Ag1 N1 C9 C8 32.0(6) . . . . ?
C1 N1 C9 C4 3.8(6) . . . . ?
Ag1 N1 C9 C4 -149.3(3) . . . . ?
C7 C8 C9 N1 -175.3(4) . . . . ?
C10 C8 C9 N1 4.7(6) . . . . ?
C7 C8 C9 C4 6.0(6) . . . . ?
C10 C8 C9 C4 -173.9(4) . . . . ?
C3 C4 C9 N1 -3.9(6) . . . . ?
C5 C4 C9 N1 176.2(4) . . . . ?
C3 C4 C9 C8 174.8(4) . . . . ?
C5 C4 C9 C8 -5.2(6) . . . . ?
C7 C8 C10 S1 87.0(5) . . . . ?
C9 C8 C10 S1 -93.1(4) . . . . ?
C13 S1 C10 C8 -177.4(3) . . . . ?
C15 N2 C11 C12 2.4(7) . . . . ?
Ag1 N2 C11 C12 -168.1(4) 2_756 . . . ?
N2 C11 C12 C13 -0.9(8) . . . . ?
C11 C12 C13 C14 -1.3(7) . . . . ?
C11 C12 C13 S1 175.9(4) . . . . ?
C10 S1 C13 C14 -16.7(5) . . . . ?
C10 S1 C13 C12 166.3(4) . . . . ?
C12 C13 C14 C15 1.8(7) . . . . ?
S1 C13 C14 C15 -175.2(4) . . . . ?
C11 N2 C15 C14 -1.9(7) . . . . ?
Ag1 N2 C15 C14 168.6(3) 2_756 . . . ?
C13 C14 C15 N2 -0.2(7) . . . . ?
O2 N3 O1 Ag1 11.7(5) . . . . ?
O3 N3 O1 Ag1 -167.0(5) . . . . ?
N2 Ag1 O1 N3 65.6(3) 2_756 . . . ?
N1 Ag1 O1 N3 -129.3(3) . . . . ?
