#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179181 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312924.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_4312924
loop_
_publ_author_name
'Yu-Bin Dong'
'Jian-Ping Ma'
'Ru-Qi Huang'
'Mark D. Smith'
'Hans-Conrad zur Loye'
_publ_section_title
;
 Synthesis and Characterization of New Coordination Polymers Generated
 from Oxadiazole-Containing Organic Ligands and Inorganic Silver(I) Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              294
_journal_page_last               300
_journal_paper_doi               10.1021/ic0204225
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C15 H12 Ag F3 N4 O4 S'
_chemical_formula_weight         509.22
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9341(4)
_cell_length_b                   11.5500(5)
_cell_length_c                   18.1157(8)
_cell_measurement_reflns_used    7187
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      26.395
_cell_measurement_theta_min      2.802
_cell_volume                     1660.10(13)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10514
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.7191
_exptl_absorpt_correction_T_min  0.4987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0021(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   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0426
_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)+(0.0358P)²+5.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                1588
_reflns_number_total             1766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204225_4.cif
_cod_data_source_block           compound4
_cod_database_code               4312924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
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
Ag Ag 0.0000 0.0000 0.40102(2) 0.0424(2) Uani 1 2 d S . .
C1 C 0.1950(5) 0.4275(3) 0.23157(19) 0.0252(8) Uani 1 1 d . . .
C2 C 0.1126(5) 0.3211(3) 0.2360(2) 0.0288(8) Uani 1 1 d . . .
H2 H 0.0752 0.2838 0.1922 0.035 Uiso 1 1 calc R . .
C3 C 0.0852(5) 0.2696(3) 0.30375(19) 0.0260(8) Uani 1 1 d . . .
H3 H 0.0270 0.1978 0.3063 0.031 Uiso 1 1 calc R . .
C4 C 0.1416(4) 0.3214(3) 0.36792(19) 0.0228(7) Uani 1 1 d . . .
C5 C 0.2251(5) 0.4276(3) 0.3634(2) 0.0313(9) Uani 1 1 d . . .
H5 H 0.2644 0.4641 0.4071 0.038 Uiso 1 1 calc R . .
C6 C 0.2509(5) 0.4800(3) 0.2959(2) 0.0320(9) Uani 1 1 d . . .
H6 H 0.3074 0.5524 0.2935 0.038 Uiso 1 1 calc R . .
C7 C 0.1152(4) 0.2707(3) 0.44081(19) 0.0213(7) Uani 1 1 d . . .
O1 O 0.1500(4) 0.3390(3) 0.5000 0.0229(7) Uani 1 2 d S . .
N1 N 0.2265(5) 0.4823(3) 0.16309(19) 0.0319(8) Uani 1 1 d . . .
H1N H 0.210(6) 0.550(4) 0.167(2) 0.035(13) Uiso 1 1 d . . .
H2N H 0.183(6) 0.455(4) 0.132(3) 0.034(14) Uiso 1 1 d . . .
N2 N 0.0618(4) 0.1696(3) 0.46096(15) 0.0202(6) Uani 1 1 d . . .
S S 0.04587(16) 0.33443(11) 0.0000 0.0232(3) Uani 1 2 d S . .
O11 O -0.0498(4) 0.3317(3) 0.06719(15) 0.0346(7) Uani 1 1 d . . .
O12 O 0.1856(5) 0.4149(3) 0.0000 0.0293(8) Uani 1 2 d S . .
C11 C 0.1480(8) 0.1942(5) 0.0000 0.0406(15) Uani 1 2 d S . .
F1 F 0.2458(4) 0.1812(2) 0.0594(2) 0.0672(10) Uani 1 1 d . . .
F2 F 0.0373(5) 0.1087(3) 0.0000 0.0580(12) Uani 1 2 d S . .
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 Ag N2 123.47(14) . 2 ?
N2 Ag N1 96.05(11) . 3_545 ?
N2 Ag N1 109.88(12) 2 3_545 ?
N2 Ag N1 109.88(12) . 4_455 ?
N2 Ag N1 96.05(11) 2 4_455 ?
N1 Ag N1 123.89(18) 3_545 4_455 ?
N2 Ag Ag 61.74(7) . 5_556 ?
N2 Ag Ag 61.74(7) 2 5_556 ?
N1 Ag Ag 118.05(9) 3_545 5_556 ?
N1 Ag Ag 118.05(9) 4_455 5_556 ?
C6 C1 C2 119.1(3) . . ?
C6 C1 N1 119.0(3) . . ?
C2 C1 N1 121.9(3) . . ?
C3 C2 C1 120.3(3) . . ?
C2 C3 C4 120.7(3) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 C7 122.8(3) . . ?
C5 C4 C7 118.3(3) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 C1 120.4(3) . . ?
N2 C7 O1 111.5(3) . . ?
N2 C7 C4 131.6(3) . . ?
O1 C7 C4 116.9(3) . . ?
C7 O1 C7 104.2(4) . 6_556 ?
C1 N1 Ag 127.2(3) . 3 ?
C7 N2 N2 106.38(19) . 6_556 ?
C7 N2 Ag 135.0(2) . . ?
N2 N2 Ag 118.26(7) 6_556 . ?
O11 S O11 116.0(2) 6 . ?
O11 S O12 114.80(14) 6 . ?
O11 S O12 114.80(14) . . ?
O11 S C11 102.54(16) 6 . ?
O11 S C11 102.54(16) . . ?
O12 S C11 103.4(3) . . ?
F2 C11 F1 107.6(3) . . ?
F2 C11 F1 107.6(3) . 6 ?
F1 C11 F1 107.3(5) . 6 ?
F2 C11 S 111.8(4) . . ?
F1 C11 S 111.2(3) . . ?
F1 C11 S 111.2(3) 6 . ?
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
Ag N2 2.293(3) . ?
Ag N2 2.293(3) 2 ?
Ag N1 2.470(4) 3_545 ?
Ag N1 2.470(4) 4_455 ?
Ag Ag 3.5863(9) 5_556 ?
C1 C6 1.386(5) . ?
C1 C2 1.395(5) . ?
C1 N1 1.415(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.397(5) . ?
C4 C7 1.459(5) . ?
C5 C6 1.379(5) . ?
C7 N2 1.295(4) . ?
C7 O1 1.359(4) . ?
O1 C7 1.359(4) 6_556 ?
N1 Ag 2.470(4) 3 ?
N2 N2 1.415(5) 6_556 ?
S O11 1.435(3) 6 ?
S O11 1.435(3) . ?
S O12 1.447(4) . ?
S C11 1.811(6) . ?
C11 F2 1.321(7) . ?
C11 F1 1.335(5) . ?
C11 F1 1.335(5) 6 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O11 0.79(5) 2.60(5) 3.098(5) 122(4) 2_565
N1 H2N O12 0.73(5) 2.44(5) 3.073(4) 146(5) .
N1 H2N O11 0.73(5) 2.61(5) 3.294(5) 156(5) .
N1 H2N S 0.73(5) 2.98(5) 3.702(4) 173(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
C6 C1 C2 C3 0.9(6) . . . . ?
N1 C1 C2 C3 179.4(4) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C2 C3 C4 C7 179.7(4) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C7 C4 C5 C6 -179.0(4) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C2 C1 C6 C5 -0.2(6) . . . . ?
N1 C1 C6 C5 -178.7(4) . . . . ?
C3 C4 C7 N2 10.6(6) . . . . ?
C5 C4 C7 N2 -170.5(4) . . . . ?
C3 C4 C7 O1 -168.8(4) . . . . ?
C5 C4 C7 O1 10.1(5) . . . . ?
N2 C7 O1 C7 0.7(5) . . . 6_556 ?
C4 C7 O1 C7 -179.8(2) . . . 6_556 ?
C6 C1 N1 Ag 72.0(5) . . . 3 ?
C2 C1 N1 Ag -106.5(4) . . . 3 ?
O1 C7 N2 N2 -0.4(3) . . . 6_556 ?
C4 C7 N2 N2 -179.9(3) . . . 6_556 ?
O1 C7 N2 Ag -173.1(3) . . . . ?
C4 C7 N2 Ag 7.5(6) . . . . ?
N2 Ag N2 C7 172.0(4) 2 . . . ?
N1 Ag N2 C7 53.3(3) 3_545 . . . ?
N1 Ag N2 C7 -76.1(4) 4_455 . . . ?
Ag Ag N2 C7 172.0(4) 5_556 . . . ?
N2 Ag N2 N2 0.0 2 . . 6_556 ?
N1 Ag N2 N2 -118.68(10) 3_545 . . 6_556 ?
N1 Ag N2 N2 111.92(10) 4_455 . . 6_556 ?
Ag Ag N2 N2 0.0 5_556 . . 6_556 ?
O11 S C11 F2 -60.34(13) 6 . . . ?
O11 S C11 F2 60.34(13) . . . . ?
O12 S C11 F2 180.0 . . . . ?
O11 S C11 F1 179.4(3) 6 . . . ?
O11 S C11 F1 -59.9(4) . . . . ?
O12 S C11 F1 59.8(3) . . . . ?
O11 S C11 F1 59.9(4) 6 . . 6 ?
O11 S C11 F1 -179.4(3) . . . 6 ?
O12 S C11 F1 -59.8(3) . . . 6 ?
