#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502487.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_4502487
loop_
_publ_author_name
'Kundu, Nabanita'
'Audhya, Anandalok'
'Abtab, Sk Md Towsif'
'Ghosh, Sanjib'
'Tiekink, Edward R. T.'
'Chaudhury, Muktimoy'
_publ_section_title
;
 Anion-Controlled Assembly of Silver(I) Complexes of Multiring
 Heterocyclic Ligands: A Structural and Photophysical Study
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1269
_journal_paper_doi               10.1021/cg901288h
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C12 H8 Ag N3 O3 S'
_chemical_formula_sum            'C12 H8 Ag N3 O3 S'
_chemical_formula_weight         382.15
_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                102.345(3)
_cell_angle_beta                 114.366(2)
_cell_angle_gamma                102.287(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6754(11)
_cell_length_b                   8.8529(11)
_cell_length_c                   9.5078(11)
_cell_measurement_reflns_used    1593
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      2.6
_cell_volume                     611.49(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4333
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.38
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.045P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                2315
_reflns_number_total             2784
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg901288h_si_001.cif
_cod_data_source_block           4a
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1  '
_cod_database_code               4502487
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
Ag Ag 0.16589(4) 0.35608(3) 0.37346(3) 0.03880(11) Uani 1 1 d .
S1 S 0.06398(11) 0.33504(10) -0.16341(9) 0.03207(19) Uani 1 1 d .
O1 O 0.2461(3) 0.6667(3) 0.5009(3) 0.0431(6) Uani 1 1 d .
O2 O 0.1453(4) 0.6224(3) 0.6685(4) 0.0556(8) Uani 1 1 d .
O3 O 0.1042(4) 0.8161(3) 0.5700(4) 0.0526(7) Uani 1 1 d .
N1 N 0.6380(4) 0.6512(3) 0.3886(3) 0.0311(6) Uani 1 1 d .
N2 N 0.0965(4) 0.3079(3) 0.1120(3) 0.0270(6) Uani 1 1 d .
N3 N 0.1678(4) 0.7030(3) 0.5816(3) 0.0357(7) Uani 1 1 d .
C1 C 0.6762(5) 0.7731(4) 0.3324(4) 0.0324(7) Uani 1 1 d .
H1 H 0.7863 0.8600 0.3981 0.039 Uiso 1 1 calc R
C2 C 0.5591(5) 0.7752(4) 0.1810(4) 0.0344(7) Uani 1 1 d .
H2 H 0.5912 0.8608 0.1439 0.041 Uiso 1 1 calc R
C3 C 0.3951(5) 0.6511(4) 0.0851(4) 0.0329(7) Uani 1 1 d .
H3 H 0.3147 0.6505 -0.0183 0.039 Uiso 1 1 calc R
C4 C 0.3506(4) 0.5265(4) 0.1440(4) 0.0268(6) Uani 1 1 d .
C5 C 0.4788(4) 0.5313(4) 0.2952(4) 0.0288(7) Uani 1 1 d .
H5 H 0.4517 0.4453 0.3337 0.035 Uiso 1 1 calc R
C6 C 0.1758(4) 0.3924(4) 0.0491(4) 0.0263(6) Uani 1 1 d .
C7 C -0.0614(4) 0.1851(4) -0.0106(4) 0.0276(7) Uani 1 1 d .
C8 C -0.1025(4) 0.1801(4) -0.1704(4) 0.0298(7) Uani 1 1 d .
C9 C -0.2538(5) 0.0618(4) -0.3070(4) 0.0335(7) Uani 1 1 d .
H9 H -0.2801 0.0601 -0.4138 0.040 Uiso 1 1 calc R
C10 C -0.3628(5) -0.0517(4) -0.2808(4) 0.0376(8) Uani 1 1 d .
H10 H -0.4651 -0.1339 -0.3711 0.045 Uiso 1 1 calc R
C11 C -0.3248(5) -0.0478(4) -0.1219(4) 0.0355(8) Uani 1 1 d .
H11 H -0.4032 -0.1272 -0.1082 0.043 Uiso 1 1 calc R
C12 C -0.1762(5) 0.0686(4) 0.0151(4) 0.0317(7) Uani 1 1 d .
H12 H -0.1523 0.0703 0.1214 0.038 Uiso 1 1 calc R
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'
Ag Ag -0.8971 1.1015 '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'
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
N2 Ag N1 144.00(10) . 2_666
N2 Ag O1 106.34(9) . .
N1 Ag O1 90.52(9) 2_666 .
C8 S1 C6 89.30(15) . .
N3 O1 Ag 113.36(19) . .
C5 N1 C1 117.8(3) . .
C5 N1 Ag 120.6(2) . 2_666
C1 N1 Ag 121.6(2) . 2_666
C6 N2 C7 110.7(3) . .
C6 N2 Ag 128.7(2) . .
C7 N2 Ag 120.1(2) . .
O3 N3 O2 119.1(3) . .
O3 N3 O1 120.0(3) . .
O2 N3 O1 120.8(3) . .
N1 C1 C2 122.2(3) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 119.7(3) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 118.8(3) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 117.6(3) . .
C5 C4 C6 120.9(3) . .
C3 C4 C6 121.5(3) . .
N1 C5 C4 123.7(3) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N2 C6 C4 125.0(3) . .
N2 C6 S1 115.7(2) . .
C4 C6 S1 119.3(2) . .
N2 C7 C8 114.9(3) . .
N2 C7 C12 125.2(3) . .
C8 C7 C12 119.8(3) . .
C9 C8 C7 122.0(3) . .
C9 C8 S1 128.7(3) . .
C7 C8 S1 109.3(2) . .
C10 C9 C8 117.8(3) . .
C10 C9 H9 121.1 . .
C8 C9 H9 121.1 . .
C9 C10 C11 121.1(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 122.1(3) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C12 C7 117.2(3) . .
C11 C12 H12 121.4 . .
C7 C12 H12 121.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N2 2.219(3) .
Ag N1 2.225(3) 2_666
Ag O1 2.565(3) .
S1 C8 1.735(3) .
S1 C6 1.737(3) .
O1 N3 1.254(4) .
O2 N3 1.247(4) .
O3 N3 1.246(4) .
N1 C5 1.336(4) .
N1 C1 1.342(4) .
N1 Ag 2.225(3) 2_666
N2 C6 1.305(4) .
N2 C7 1.387(4) .
C1 C2 1.385(5) .
C1 H1 0.9400 .
C2 C3 1.377(5) .
C2 H2 0.9400 .
C3 C4 1.393(4) .
C3 H3 0.9400 .
C4 C5 1.393(4) .
C4 C6 1.473(4) .
C5 H5 0.9400 .
C7 C8 1.399(4) .
C7 C12 1.409(5) .
C8 C9 1.390(4) .
C9 C10 1.365(5) .
C9 H9 0.9400 .
C10 C11 1.397(5) .
C10 H10 0.9400 .
C11 C12 1.377(5) .
C11 H11 0.9400 .
C12 H12 0.9400 .
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
N2 Ag O1 N3 131.1(2) .
N1 Ag O1 N3 -81.1(2) 2_666
N1 Ag N2 C6 -73.2(3) 2_666
O1 Ag N2 C6 41.6(3) .
N1 Ag N2 C7 115.1(2) 2_666
O1 Ag N2 C7 -130.1(2) .
Ag O1 N3 O3 -138.1(3) .
Ag O1 N3 O2 38.7(4) .
C5 N1 C1 C2 -1.8(5) .
Ag N1 C1 C2 176.8(2) 2_666
N1 C1 C2 C3 1.7(5) .
C1 C2 C3 C4 0.5(5) .
C2 C3 C4 C5 -2.5(5) .
C2 C3 C4 C6 178.6(3) .
C1 N1 C5 C4 -0.4(5) .
Ag N1 C5 C4 -179.0(2) 2_666
C3 C4 C5 N1 2.6(5) .
C6 C4 C5 N1 -178.5(3) .
C7 N2 C6 C4 -176.9(3) .
Ag N2 C6 C4 10.8(5) .
C7 N2 C6 S1 1.7(3) .
Ag N2 C6 S1 -170.67(15) .
C5 C4 C6 N2 26.9(5) .
C3 C4 C6 N2 -154.2(3) .
C5 C4 C6 S1 -151.6(3) .
C3 C4 C6 S1 27.3(4) .
C8 S1 C6 N2 -1.4(3) .
C8 S1 C6 C4 177.2(3) .
C6 N2 C7 C8 -1.1(4) .
Ag N2 C7 C8 172.0(2) .
C6 N2 C7 C12 177.8(3) .
Ag N2 C7 C12 -9.1(4) .
N2 C7 C8 C9 178.4(3) .
C12 C7 C8 C9 -0.6(5) .
N2 C7 C8 S1 0.1(4) .
C12 C7 C8 S1 -178.9(3) .
C6 S1 C8 C9 -177.5(3) .
C6 S1 C8 C7 0.7(3) .
C7 C8 C9 C10 -0.2(5) .
S1 C8 C9 C10 177.7(3) .
C8 C9 C10 C11 0.8(5) .
C9 C10 C11 C12 -0.6(6) .
C10 C11 C12 C7 -0.3(5) .
N2 C7 C12 C11 -178.0(3) .
C8 C7 C12 C11 0.8(5) .
