#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:29:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179181 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312923.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_4312923
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            'C12 H8 Ag N5 O4'
_chemical_formula_weight         394.10
_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                74.8420(10)
_cell_angle_beta                 77.2800(10)
_cell_angle_gamma                68.6760(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3155(6)
_cell_length_b                   8.8521(6)
_cell_length_c                   9.8070(7)
_cell_measurement_reflns_used    5547
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.384
_cell_measurement_theta_min      2.520
_cell_volume                     642.76(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5899
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_correction_T_min  0.4756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0265(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0260
_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)+(0.0257P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                2337
_reflns_number_total             2622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0204225_3.cif
_cod_data_source_block           compound3
_cod_database_code               4312923
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
Ag Ag 0.41963(3) 0.70050(3) 0.54120(2) 0.03024(11) Uani 1 1 d . . .
C1 C 0.1962(4) 0.6963(3) 0.3208(3) 0.0235(6) Uani 1 1 d . . .
H1 H 0.1512 0.6313 0.4031 0.021(7) Uiso 1 1 calc R . .
C2 C 0.1377(4) 0.7193(3) 0.1938(3) 0.0230(6) Uani 1 1 d . . .
H2 H 0.0516 0.6743 0.1893 0.027(8) Uiso 1 1 calc R . .
C3 C 0.2071(3) 0.8095(3) 0.0726(3) 0.0209(6) Uani 1 1 d . . .
C4 C 0.3282(4) 0.8773(4) 0.0844(3) 0.0250(6) Uani 1 1 d . . .
H4 H 0.3767 0.9409 0.0033 0.031(8) Uiso 1 1 calc R . .
C5 C 0.3773(4) 0.8504(4) 0.2170(3) 0.0249(6) Uani 1 1 d . . .
H5 H 0.4599 0.8977 0.2248 0.023(7) Uiso 1 1 calc R . .
C6 C 0.1536(3) 0.8351(3) -0.0664(3) 0.0201(6) Uani 1 1 d . . .
C7 C 0.0129(4) 0.8201(3) -0.2148(3) 0.0216(6) Uani 1 1 d . . .
C8 C -0.3607(4) 0.6894(3) -0.2295(3) 0.0232(6) Uani 1 1 d . . .
H8 H -0.4401 0.6396 -0.1662 0.019(7) Uiso 1 1 calc R . .
C9 C -0.2333(4) 0.7101(3) -0.1739(3) 0.0232(6) Uani 1 1 d . . .
H9 H -0.2245 0.6747 -0.0749 0.030(8) Uiso 1 1 calc R . .
C10 C -0.1184(3) 0.7840(3) -0.2661(3) 0.0214(6) Uani 1 1 d . . .
C11 C -0.1344(4) 0.8321(4) -0.4105(3) 0.0251(6) Uani 1 1 d . . .
H11 H -0.0572 0.8826 -0.4760 0.042(10) Uiso 1 1 calc R . .
C12 C -0.2646(4) 0.8049(4) -0.4570(3) 0.0279(6) Uani 1 1 d . . .
H12 H -0.2741 0.8365 -0.5560 0.039(9) Uiso 1 1 calc R . .
N1 N 0.3142(3) 0.7613(3) 0.3343(2) 0.0233(5) Uani 1 1 d . . .
N2 N 0.2135(3) 0.9064(3) -0.1884(2) 0.0238(5) Uani 1 1 d . . .
N3 N 0.1212(3) 0.8962(3) -0.2873(2) 0.0241(5) Uani 1 1 d . . .
N4 N -0.3780(3) 0.7363(3) -0.3692(2) 0.0254(5) Uani 1 1 d . . .
O1 O 0.0253(2) 0.7774(2) -0.07299(19) 0.0215(4) Uani 1 1 d . . .
N11 N 0.2774(3) 0.4454(3) 0.7591(3) 0.0265(5) Uani 1 1 d . . .
O11 O 0.2684(3) 0.4918(3) 0.6269(2) 0.0376(5) Uani 1 1 d . . .
O12 O 0.3445(3) 0.5148(3) 0.8160(2) 0.0385(5) Uani 1 1 d . . .
O13 O 0.2219(3) 0.3330(3) 0.8293(2) 0.0443(6) 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'
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
N4 Ag N1 140.38(9) 1_656 . ?
N4 Ag O11 130.15(8) 1_656 . ?
N1 Ag O11 87.48(8) . . ?
N4 Ag O11 81.20(7) 1_656 2_666 ?
N1 Ag O11 81.02(7) . 2_666 ?
O11 Ag O11 98.73(6) . 2_666 ?
N4 Ag Ag 108.77(6) 1_656 2_666 ?
N1 Ag Ag 80.77(6) . 2_666 ?
O11 Ag Ag 55.25(5) . 2_666 ?
O11 Ag Ag 43.48(4) 2_666 2_666 ?
N1 C1 C2 123.3(3) . . ?
C1 C2 C3 118.5(2) . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 C6 119.8(2) . . ?
C2 C3 C6 121.2(2) . . ?
C5 C4 C3 118.6(3) . . ?
N1 C5 C4 123.3(3) . . ?
N2 C6 O1 113.2(2) . . ?
N2 C6 C3 128.3(2) . . ?
O1 C6 C3 118.4(2) . . ?
N3 C7 O1 112.5(2) . . ?
N3 C7 C10 128.3(2) . . ?
O1 C7 C10 119.1(2) . . ?
N4 C8 C9 123.2(3) . . ?
C8 C9 C10 118.4(2) . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 C7 121.8(2) . . ?
C11 C10 C7 119.1(2) . . ?
C12 C11 C10 118.8(3) . . ?
N4 C12 C11 123.0(3) . . ?
C5 N1 C1 117.3(2) . . ?
C5 N1 Ag 121.35(18) . . ?
C1 N1 Ag 121.04(18) . . ?
C6 N2 N3 106.0(2) . . ?
C7 N3 N2 106.2(2) . . ?
C12 N4 C8 117.7(2) . . ?
C12 N4 Ag 119.06(18) . 1_454 ?
C8 N4 Ag 123.21(19) . 1_454 ?
C7 O1 C6 102.1(2) . . ?
O13 N11 O12 121.1(2) . . ?
O13 N11 O11 120.0(2) . . ?
O12 N11 O11 118.9(2) . . ?
N11 O11 Ag 105.39(17) . . ?
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 N4 2.211(2) 1_656 ?
Ag N1 2.245(2) . ?
Ag O11 2.472(2) . ?
Ag O11 2.953(2) 2_666 ?
Ag Ag 3.5516(5) 2_666 ?
C1 N1 1.350(3) . ?
C1 C2 1.375(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.384(4) . ?
C3 C6 1.462(4) . ?
C4 C5 1.383(4) . ?
C5 N1 1.335(4) . ?
C6 N2 1.284(3) . ?
C6 O1 1.360(3) . ?
C7 N3 1.296(3) . ?
C7 O1 1.359(3) . ?
C7 C10 1.458(4) . ?
C8 N4 1.348(3) . ?
C8 C9 1.379(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.378(4) . ?
C12 N4 1.337(4) . ?
N2 N3 1.400(3) . ?
N4 Ag 2.211(2) 1_454 ?
N11 O13 1.230(3) . ?
N11 O12 1.252(3) . ?
N11 O11 1.264(3) . ?
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
N1 C1 C2 C3 2.0(4) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C1 C2 C3 C6 178.5(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C6 C3 C4 C5 -179.7(2) . . . . ?
C3 C4 C5 N1 0.4(4) . . . . ?
C4 C3 C6 N2 5.2(4) . . . . ?
C2 C3 C6 N2 -175.3(3) . . . . ?
C4 C3 C6 O1 -175.3(2) . . . . ?
C2 C3 C6 O1 4.2(4) . . . . ?
N4 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C8 C9 C10 C7 176.0(2) . . . . ?
N3 C7 C10 C9 -175.8(3) . . . . ?
O1 C7 C10 C9 1.3(4) . . . . ?
N3 C7 C10 C11 1.0(4) . . . . ?
O1 C7 C10 C11 178.1(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C7 C10 C11 C12 -176.7(3) . . . . ?
C10 C11 C12 N4 0.9(5) . . . . ?
C4 C5 N1 C1 -0.4(4) . . . . ?
C4 C5 N1 Ag 173.6(2) . . . . ?
C2 C1 N1 C5 -0.8(4) . . . . ?
C2 C1 N1 Ag -174.8(2) . . . . ?
N4 Ag N1 C5 -2.0(3) 1_656 . . . ?
O11 Ag N1 C5 -165.5(2) . . . . ?
O11 Ag N1 C5 -66.3(2) 2_666 . . . ?
Ag Ag N1 C5 -110.3(2) 2_666 . . . ?
N4 Ag N1 C1 171.83(18) 1_656 . . . ?
O11 Ag N1 C1 8.3(2) . . . . ?
O11 Ag N1 C1 107.5(2) 2_666 . . . ?
Ag Ag N1 C1 63.5(2) 2_666 . . . ?
O1 C6 N2 N3 -0.5(3) . . . . ?
C3 C6 N2 N3 179.0(3) . . . . ?
O1 C7 N3 N2 -0.1(3) . . . . ?
C10 C7 N3 N2 177.2(3) . . . . ?
C6 N2 N3 C7 0.4(3) . . . . ?
C11 C12 N4 C8 -1.2(4) . . . . ?
C11 C12 N4 Ag 179.9(2) . . . 1_454 ?
C9 C8 N4 C12 0.5(4) . . . . ?
C9 C8 N4 Ag 179.3(2) . . . 1_454 ?
N3 C7 O1 C6 -0.2(3) . . . . ?
C10 C7 O1 C6 -177.8(2) . . . . ?
N2 C6 O1 C7 0.5(3) . . . . ?
C3 C6 O1 C7 -179.1(2) . . . . ?
O13 N11 O11 Ag -175.4(2) . . . . ?
O12 N11 O11 Ag 4.1(3) . . . . ?
N4 Ag O11 N11 24.1(2) 1_656 . . . ?
N1 Ag O11 N11 -169.55(18) . . . . ?
O11 Ag O11 N11 109.94(18) 2_666 . . . ?
Ag Ag O11 N11 109.94(18) 2_666 . . . ?
