# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Miao Du'
'Jian-Hua Guo'
'Cheng-Peng Li'

_publ_contact_author_name        'Miao Du'
_publ_contact_author_email       DUMIAO@PUBLIC.TPT.TJ.CN

_publ_section_title              
;
Unusual anion effect on the direction of
three-dimensional (3-D) channel-like silver(I) coordination frameworks
with isonicotinic acid N-oxide
;

# Attachment 'B903074C.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 720711'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18 Ag3 Cl N4 O16'
_chemical_formula_weight         977.48

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.782(2)
_cell_length_b                   9.375(3)
_cell_length_c                   11.223(4)
_cell_angle_alpha                94.659(4)
_cell_angle_beta                 92.078(5)
_cell_angle_gamma                91.662(5)
_cell_volume                     710.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    901
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      26.42

_exptl_crystal_description       Rod
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.817894
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4143
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         26.42
_reflns_number_total             2888
_reflns_number_gt                2529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2888
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.0000 1.0000 1.0000 0.02945(12) Uani 1 2 d S . .
Ag2 Ag 0.43548(4) 0.99082(3) 0.87291(2) 0.03328(12) Uani 1 1 d . . .
O1 O 0.2467(4) 0.8558(3) 1.0897(2) 0.0329(6) Uani 1 1 d . . .
O2 O 0.2660(4) 0.1956(3) 0.9429(2) 0.0313(5) Uani 1 1 d . . .
O3 O 0.3951(4) 0.2121(3) 1.1285(2) 0.0326(6) Uani 1 1 d . . .
O4 O 0.0967(4) 0.8760(3) 0.81191(19) 0.0327(6) Uani 1 1 d . . .
O5 O -0.1363(4) 0.7628(3) 0.2730(2) 0.0382(6) Uani 1 1 d . . .
H5 H -0.1831 0.7717 0.2057 0.057 Uiso 1 1 calc R . .
O6 O -0.3821(4) 0.9026(3) 0.3275(2) 0.0384(6) Uani 1 1 d . . .
N1 N 0.2532(4) 0.7150(3) 1.0785(3) 0.0250(6) Uani 1 1 d . . .
N2 N 0.0123(4) 0.8622(3) 0.7030(2) 0.0261(6) Uani 1 1 d . . .
C1 C 0.2181(5) 0.6424(4) 0.9704(3) 0.0259(7) Uani 1 1 d . . .
H1 H 0.1842 0.6918 0.9044 0.031 Uiso 1 1 calc R . .
C2 C 0.2321(5) 0.4967(3) 0.9575(3) 0.0260(7) Uani 1 1 d . . .
H2 H 0.2068 0.4476 0.8829 0.031 Uiso 1 1 calc R . .
C3 C 0.2834(4) 0.4224(3) 1.0542(3) 0.0208(6) Uani 1 1 d . . .
C4 C 0.3159(5) 0.2643(4) 1.0417(3) 0.0227(6) Uani 1 1 d . . .
C5 C 0.3153(5) 0.4991(4) 1.1646(3) 0.0288(7) Uani 1 1 d . . .
H5A H 0.3478 0.4513 1.2316 0.035 Uiso 1 1 calc R . .
C6 C 0.2992(5) 0.6443(4) 1.1753(3) 0.0310(8) Uani 1 1 d . . .
H6 H 0.3200 0.6948 1.2497 0.037 Uiso 1 1 calc R . .
C7 C 0.0898(5) 0.7732(4) 0.6182(3) 0.0344(8) Uani 1 1 d . . .
H7 H 0.1996 0.7209 0.6369 0.041 Uiso 1 1 calc R . .
C8 C 0.0073(5) 0.7593(4) 0.5042(3) 0.0326(8) Uani 1 1 d . . .
H8 H 0.0603 0.6968 0.4460 0.039 Uiso 1 1 calc R . .
C9 C -0.1539(5) 0.8378(4) 0.4760(3) 0.0259(7) Uani 1 1 d . . .
C10 C -0.2390(5) 0.8362(4) 0.3526(3) 0.0278(7) Uani 1 1 d . . .
C11 C -0.2322(5) 0.9259(4) 0.5658(3) 0.0288(7) Uani 1 1 d . . .
H11 H -0.3433 0.9779 0.5494 0.035 Uiso 1 1 calc R . .
C12 C -0.1476(5) 0.9370(4) 0.6785(3) 0.0269(7) Uani 1 1 d . . .
H12 H -0.2011 0.9966 0.7385 0.032 Uiso 1 1 calc R . .
Cl1 Cl 0.5000 0.5000 0.5000 0.0417(3) Uani 1 2 d S . .
O7 O 0.6266(10) 0.5203(9) 0.3973(6) 0.067(2) Uani 0.50 1 d P . .
O8 O 0.3026(9) 0.4926(9) 0.4507(6) 0.0648(19) Uani 0.50 1 d P . .
O9 O 0.5492(12) 0.3772(8) 0.5500(7) 0.072(2) Uani 0.50 1 d P . .
O10 O 0.5260(12) 0.6258(8) 0.5808(6) 0.071(2) Uani 0.50 1 d P . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 2.424(2) 2_577 ?
Ag1 O1 2.424(2) . ?
Ag1 O4 2.446(2) . ?
Ag1 O4 2.446(2) 2_577 ?
Ag1 Ag2 3.3265(9) . ?
Ag1 Ag2 3.3265(9) 2_577 ?
Ag2 O3 2.250(2) 2_667 ?
Ag2 O2 2.361(2) 1_565 ?
Ag2 O6 2.553(3) 2_576 ?
Ag2 O4 2.555(3) . ?
Ag2 O1 2.559(3) 2_677 ?
Ag2 Ag2 2.9434(10) 2_677 ?
O1 N1 1.318(4) . ?
O1 Ag2 2.559(3) 2_677 ?
O2 C4 1.266(4) . ?
O2 Ag2 2.361(2) 1_545 ?
O3 C4 1.238(4) . ?
O3 Ag2 2.250(2) 2_667 ?
O4 N2 1.326(3) . ?
O5 C10 1.315(4) . ?
O5 H5 0.8200 . ?
O6 C10 1.205(4) . ?
O6 Ag2 2.553(3) 2_576 ?
N1 C6 1.350(4) . ?
N1 C1 1.351(4) . ?
N2 C12 1.341(4) . ?
N2 C7 1.346(4) . ?
C1 C2 1.368(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C5 1.387(5) . ?
C3 C4 1.501(4) . ?
C5 C6 1.365(5) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.372(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(5) . ?
C8 H8 0.9300 . ?
C9 C11 1.381(5) . ?
C9 C10 1.481(4) . ?
C11 C12 1.364(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
Cl1 O9 1.366(6) 2_666 ?
Cl1 O9 1.366(6) . ?
Cl1 O8 1.428(6) . ?
Cl1 O8 1.428(6) 2_666 ?
Cl1 O10 1.431(7) 2_666 ?
Cl1 O10 1.431(7) . ?
Cl1 O7 1.483(6) . ?
Cl1 O7 1.483(6) 2_666 ?
O7 O9 1.649(10) 2_666 ?
O7 O10 1.732(11) 2_666 ?
O7 O8 1.770(9) 2_666 ?
O8 O9 1.559(11) 2_666 ?
O8 O10 1.658(10) 2_666 ?
O8 O7 1.770(9) 2_666 ?
O9 O10 1.534(10) 2_666 ?
O9 O8 1.559(11) 2_666 ?
O9 O7 1.649(10) 2_666 ?
O10 O9 1.534(10) 2_666 ?
O10 O8 1.658(10) 2_666 ?
O10 O7 1.732(11) 2_666 ?

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
O1 Ag1 O1 180.000(1) 2_577 . ?
O1 Ag1 O4 95.75(8) 2_577 . ?
O1 Ag1 O4 84.25(8) . . ?
O1 Ag1 O4 84.25(8) 2_577 2_577 ?
O1 Ag1 O4 95.75(8) . 2_577 ?
O4 Ag1 O4 180.00(6) . 2_577 ?
O1 Ag1 Ag2 116.30(7) 2_577 . ?
O1 Ag1 Ag2 63.70(7) . . ?
O4 Ag1 Ag2 49.73(6) . . ?
O4 Ag1 Ag2 130.27(6) 2_577 . ?
O1 Ag1 Ag2 63.70(7) 2_577 2_577 ?
O1 Ag1 Ag2 116.30(7) . 2_577 ?
O4 Ag1 Ag2 130.27(6) . 2_577 ?
O4 Ag1 Ag2 49.73(6) 2_577 2_577 ?
Ag2 Ag1 Ag2 180.0 . 2_577 ?
O3 Ag2 O2 161.02(8) 2_667 1_565 ?
O3 Ag2 O6 116.76(8) 2_667 2_576 ?
O2 Ag2 O6 82.13(8) 1_565 2_576 ?
O3 Ag2 O4 97.52(9) 2_667 . ?
O2 Ag2 O4 86.76(9) 1_565 . ?
O6 Ag2 O4 81.06(8) 2_576 . ?
O3 Ag2 O1 91.43(9) 2_667 2_677 ?
O2 Ag2 O1 86.77(8) 1_565 2_677 ?
O6 Ag2 O1 89.33(9) 2_576 2_677 ?
O4 Ag2 O1 169.07(8) . 2_677 ?
O3 Ag2 Ag2 81.33(6) 2_667 2_677 ?
O2 Ag2 Ag2 80.40(6) 1_565 2_677 ?
O6 Ag2 Ag2 152.70(7) 2_576 2_677 ?
O4 Ag2 Ag2 118.53(5) . 2_677 ?
O1 Ag2 Ag2 68.93(6) 2_677 2_677 ?
O3 Ag2 Ag1 118.64(7) 2_667 . ?
O2 Ag2 Ag1 52.66(6) 1_565 . ?
O6 Ag2 Ag1 105.64(6) 2_576 . ?
O4 Ag2 Ag1 46.92(5) . . ?
O1 Ag2 Ag1 132.61(6) 2_677 . ?
Ag2 Ag2 Ag1 79.81(2) 2_677 . ?
N1 O1 Ag1 126.42(19) . . ?
N1 O1 Ag2 120.44(19) . 2_677 ?
Ag1 O1 Ag2 108.07(9) . 2_677 ?
C4 O2 Ag2 121.1(2) . 1_545 ?
C4 O3 Ag2 127.3(2) . 2_667 ?
N2 O4 Ag1 132.37(19) . . ?
N2 O4 Ag2 126.90(19) . . ?
Ag1 O4 Ag2 83.35(7) . . ?
C10 O5 H5 109.5 . . ?
C10 O6 Ag2 123.4(2) . 2_576 ?
O1 N1 C6 119.4(3) . . ?
O1 N1 C1 120.2(3) . . ?
C6 N1 C1 120.3(3) . . ?
O4 N2 C12 119.9(3) . . ?
O4 N2 C7 119.1(3) . . ?
C12 N2 C7 120.9(3) . . ?
N1 C1 C2 120.4(3) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C5 118.0(3) . . ?
C2 C3 C4 121.9(3) . . ?
C5 C3 C4 120.0(3) . . ?
O3 C4 O2 125.1(3) . . ?
O3 C4 C3 116.9(3) . . ?
O2 C4 C3 118.0(3) . . ?
C6 C5 C3 120.4(3) . . ?
C6 C5 H5A 119.8 . . ?
C3 C5 H5A 119.8 . . ?
N1 C6 C5 120.4(3) . . ?
N1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N2 C7 C8 120.2(3) . . ?
N2 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C11 118.3(3) . . ?
C8 C9 C10 122.3(3) . . ?
C11 C9 C10 119.3(3) . . ?
O6 C10 O5 123.8(3) . . ?
O6 C10 C9 122.7(3) . . ?
O5 C10 C9 113.4(3) . . ?
C12 C11 C9 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C9 C11 H11 119.8 . . ?
N2 C12 C11 120.2(3) . . ?
N2 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
O9 Cl1 O9 180.000(2) 2_666 . ?
O9 Cl1 O8 67.8(5) 2_666 . ?
O9 Cl1 O8 112.2(5) . . ?
O9 Cl1 O8 112.2(5) 2_666 2_666 ?
O9 Cl1 O8 67.8(5) . 2_666 ?
O8 Cl1 O8 180.000(1) . 2_666 ?
O9 Cl1 O10 113.5(5) 2_666 2_666 ?
O9 Cl1 O10 66.5(5) . 2_666 ?
O8 Cl1 O10 70.9(4) . 2_666 ?
O8 Cl1 O10 109.1(4) 2_666 2_666 ?
O9 Cl1 O10 66.5(5) 2_666 . ?
O9 Cl1 O10 113.5(5) . . ?
O8 Cl1 O10 109.1(4) . . ?
O8 Cl1 O10 70.9(4) 2_666 . ?
O10 Cl1 O10 180.000(2) 2_666 . ?
O9 Cl1 O7 70.6(5) 2_666 . ?
O9 Cl1 O7 109.4(5) . . ?
O8 Cl1 O7 105.1(4) . . ?
O8 Cl1 O7 74.9(4) 2_666 . ?
O10 Cl1 O7 72.9(4) 2_666 . ?
O10 Cl1 O7 107.1(4) . . ?
O9 Cl1 O7 109.4(5) 2_666 2_666 ?
O9 Cl1 O7 70.6(5) . 2_666 ?
O8 Cl1 O7 74.9(4) . 2_666 ?
O8 Cl1 O7 105.1(4) 2_666 2_666 ?
O10 Cl1 O7 107.1(4) 2_666 2_666 ?
O10 Cl1 O7 72.9(4) . 2_666 ?
O7 Cl1 O7 180.000(2) . 2_666 ?
Cl1 O7 O9 51.4(3) . 2_666 ?
Cl1 O7 O10 52.2(3) . 2_666 ?
O9 O7 O10 87.5(5) 2_666 2_666 ?
Cl1 O7 O8 51.1(3) . 2_666 ?
O9 O7 O8 85.3(4) 2_666 2_666 ?
O10 O7 O8 83.3(5) 2_666 2_666 ?
Cl1 O8 O9 54.2(3) . 2_666 ?
Cl1 O8 O10 54.6(3) . 2_666 ?
O9 O8 O10 93.2(5) 2_666 2_666 ?
Cl1 O8 O7 54.0(3) . 2_666 ?
O9 O8 O7 88.4(5) 2_666 2_666 ?
O10 O8 O7 86.2(5) 2_666 2_666 ?
Cl1 O9 O10 58.8(4) . 2_666 ?
Cl1 O9 O8 58.0(4) . 2_666 ?
O10 O9 O8 97.6(6) 2_666 2_666 ?
Cl1 O9 O7 58.0(4) . 2_666 ?
O10 O9 O7 94.8(5) 2_666 2_666 ?
O8 O9 O7 92.1(5) 2_666 2_666 ?
Cl1 O10 O9 54.7(4) . 2_666 ?
Cl1 O10 O8 54.4(3) . 2_666 ?
O9 O10 O8 93.1(5) 2_666 2_666 ?
Cl1 O10 O7 54.9(4) . 2_666 ?
O9 O10 O7 90.6(5) 2_666 2_666 ?
O8 O10 O7 85.9(5) 2_666 2_666 ?

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 Ag1 Ag2 O3 -146.36(10) 2_577 . . 2_667 ?
O1 Ag1 Ag2 O3 33.64(10) . . . 2_667 ?
O4 Ag1 Ag2 O3 -72.16(10) . . . 2_667 ?
O4 Ag1 Ag2 O3 107.84(10) 2_577 . . 2_667 ?
O1 Ag1 Ag2 O2 53.83(10) 2_577 . . 1_565 ?
O1 Ag1 Ag2 O2 -126.17(10) . . . 1_565 ?
O4 Ag1 Ag2 O2 128.03(10) . . . 1_565 ?
O4 Ag1 Ag2 O2 -51.97(10) 2_577 . . 1_565 ?
O1 Ag1 Ag2 O6 -13.07(9) 2_577 . . 2_576 ?
O1 Ag1 Ag2 O6 166.93(9) . . . 2_576 ?
O4 Ag1 Ag2 O6 61.13(10) . . . 2_576 ?
O4 Ag1 Ag2 O6 -118.87(10) 2_577 . . 2_576 ?
O1 Ag1 Ag2 O4 -74.20(10) 2_577 . . . ?
O1 Ag1 Ag2 O4 105.80(10) . . . . ?
O4 Ag1 Ag2 O4 180.0 2_577 . . . ?
O1 Ag1 Ag2 O1 90.89(10) 2_577 . . 2_677 ?
O1 Ag1 Ag2 O1 -89.11(10) . . . 2_677 ?
O4 Ag1 Ag2 O1 165.09(11) . . . 2_677 ?
O4 Ag1 Ag2 O1 -14.91(11) 2_577 . . 2_677 ?
O1 Ag1 Ag2 Ag2 139.46(6) 2_577 . . 2_677 ?
O1 Ag1 Ag2 Ag2 -40.54(6) . . . 2_677 ?
O4 Ag1 Ag2 Ag2 -146.34(8) . . . 2_677 ?
O4 Ag1 Ag2 Ag2 33.66(8) 2_577 . . 2_677 ?
O4 Ag1 O1 N1 -56.3(3) . . . . ?
O4 Ag1 O1 N1 123.7(3) 2_577 . . . ?
Ag2 Ag1 O1 N1 -103.8(3) . . . . ?
Ag2 Ag1 O1 N1 76.2(3) 2_577 . . . ?
O4 Ag1 O1 Ag2 98.27(10) . . . 2_677 ?
O4 Ag1 O1 Ag2 -81.73(10) 2_577 . . 2_677 ?
Ag2 Ag1 O1 Ag2 50.72(7) . . . 2_677 ?
Ag2 Ag1 O1 Ag2 -129.28(7) 2_577 . . 2_677 ?
O1 Ag1 O4 N2 -15.5(3) 2_577 . . . ?
O1 Ag1 O4 N2 164.5(3) . . . . ?
Ag2 Ag1 O4 N2 -135.4(3) . . . . ?
Ag2 Ag1 O4 N2 44.6(3) 2_577 . . . ?
O1 Ag1 O4 Ag2 119.89(8) 2_577 . . . ?
O1 Ag1 O4 Ag2 -60.11(8) . . . . ?
Ag2 Ag1 O4 Ag2 180.0 2_577 . . . ?
O3 Ag2 O4 N2 -97.9(2) 2_667 . . . ?
O2 Ag2 O4 N2 100.7(2) 1_565 . . . ?
O6 Ag2 O4 N2 18.2(2) 2_576 . . . ?
O1 Ag2 O4 N2 46.9(5) 2_677 . . . ?
Ag2 Ag2 O4 N2 177.9(2) 2_677 . . . ?
Ag1 Ag2 O4 N2 139.5(3) . . . . ?
O3 Ag2 O4 Ag1 122.57(8) 2_667 . . . ?
O2 Ag2 O4 Ag1 -38.85(8) 1_565 . . . ?
O6 Ag2 O4 Ag1 -121.39(9) 2_576 . . . ?
O1 Ag2 O4 Ag1 -92.7(4) 2_677 . . . ?
Ag2 Ag2 O4 Ag1 38.39(8) 2_677 . . . ?
Ag1 O1 N1 C6 -137.8(3) . . . . ?
Ag2 O1 N1 C6 70.4(3) 2_677 . . . ?
Ag1 O1 N1 C1 43.6(4) . . . . ?
Ag2 O1 N1 C1 -108.2(3) 2_677 . . . ?
Ag1 O4 N2 C12 7.6(5) . . . . ?
Ag2 O4 N2 C12 -111.7(3) . . . . ?
Ag1 O4 N2 C7 -172.7(3) . . . . ?
Ag2 O4 N2 C7 68.1(4) . . . . ?
O1 N1 C1 C2 177.5(3) . . . . ?
C6 N1 C1 C2 -1.1(5) . . . . ?
N1 C1 C2 C3 -0.4(5) . . . . ?
C1 C2 C3 C5 1.5(5) . . . . ?
C1 C2 C3 C4 -175.1(3) . . . . ?
Ag2 O3 C4 O2 21.6(5) 2_667 . . . ?
Ag2 O3 C4 C3 -156.3(2) 2_667 . . . ?
Ag2 O2 C4 O3 -28.4(4) 1_545 . . . ?
Ag2 O2 C4 C3 149.5(2) 1_545 . . . ?
C2 C3 C4 O3 167.5(3) . . . . ?
C5 C3 C4 O3 -9.1(5) . . . . ?
C2 C3 C4 O2 -10.6(5) . . . . ?
C5 C3 C4 O2 172.9(3) . . . . ?
C2 C3 C5 C6 -1.1(5) . . . . ?
C4 C3 C5 C6 175.5(3) . . . . ?
O1 N1 C6 C5 -177.1(3) . . . . ?
C1 N1 C6 C5 1.5(5) . . . . ?
C3 C5 C6 N1 -0.4(6) . . . . ?
O4 N2 C7 C8 -178.7(3) . . . . ?
C12 N2 C7 C8 1.0(6) . . . . ?
N2 C7 C8 C9 0.7(6) . . . . ?
C7 C8 C9 C11 -2.1(6) . . . . ?
C7 C8 C9 C10 174.9(3) . . . . ?
Ag2 O6 C10 O5 -27.9(5) 2_576 . . . ?
Ag2 O6 C10 C9 147.9(3) 2_576 . . . ?
C8 C9 C10 O6 178.6(3) . . . . ?
C11 C9 C10 O6 -4.4(5) . . . . ?
C8 C9 C10 O5 -5.2(5) . . . . ?
C11 C9 C10 O5 171.7(3) . . . . ?
C8 C9 C11 C12 1.8(5) . . . . ?
C10 C9 C11 C12 -175.3(3) . . . . ?
O4 N2 C12 C11 178.4(3) . . . . ?
C7 N2 C12 C11 -1.3(5) . . . . ?
C9 C11 C12 N2 -0.1(5) . . . . ?
O9 Cl1 O7 O9 180.000(4) . . . 2_666 ?
O8 Cl1 O7 O9 59.4(5) . . . 2_666 ?
O8 Cl1 O7 O9 -120.6(5) 2_666 . . 2_666 ?
O10 Cl1 O7 O9 123.4(5) 2_666 . . 2_666 ?
O10 Cl1 O7 O9 -56.6(5) . . . 2_666 ?
O9 Cl1 O7 O10 -123.4(5) 2_666 . . 2_666 ?
O9 Cl1 O7 O10 56.6(5) . . . 2_666 ?
O8 Cl1 O7 O10 -64.1(5) . . . 2_666 ?
O8 Cl1 O7 O10 115.9(5) 2_666 . . 2_666 ?
O10 Cl1 O7 O10 180.000(1) . . . 2_666 ?
O9 Cl1 O7 O8 120.6(5) 2_666 . . 2_666 ?
O9 Cl1 O7 O8 -59.4(5) . . . 2_666 ?
O8 Cl1 O7 O8 180.000(2) . . . 2_666 ?
O10 Cl1 O7 O8 -115.9(5) 2_666 . . 2_666 ?
O10 Cl1 O7 O8 64.1(5) . . . 2_666 ?
O9 Cl1 O8 O9 180.0 . . . 2_666 ?
O10 Cl1 O8 O9 -126.7(5) 2_666 . . 2_666 ?
O10 Cl1 O8 O9 53.3(5) . . . 2_666 ?
O7 Cl1 O8 O9 -61.2(5) . . . 2_666 ?
O7 Cl1 O8 O9 118.8(5) 2_666 . . 2_666 ?
O9 Cl1 O8 O10 126.7(5) 2_666 . . 2_666 ?
O9 Cl1 O8 O10 -53.3(5) . . . 2_666 ?
O10 Cl1 O8 O10 180.000(2) . . . 2_666 ?
O7 Cl1 O8 O10 65.4(5) . . . 2_666 ?
O7 Cl1 O8 O10 -114.6(5) 2_666 . . 2_666 ?
O9 Cl1 O8 O7 -118.8(5) 2_666 . . 2_666 ?
O9 Cl1 O8 O7 61.2(5) . . . 2_666 ?
O10 Cl1 O8 O7 114.6(5) 2_666 . . 2_666 ?
O10 Cl1 O8 O7 -65.4(5) . . . 2_666 ?
O7 Cl1 O8 O7 180.000(2) . . . 2_666 ?
O8 Cl1 O9 O10 55.8(5) . . . 2_666 ?
O8 Cl1 O9 O10 -124.2(5) 2_666 . . 2_666 ?
O10 Cl1 O9 O10 180.000(3) . . . 2_666 ?
O7 Cl1 O9 O10 -60.5(5) . . . 2_666 ?
O7 Cl1 O9 O10 119.5(5) 2_666 . . 2_666 ?
O8 Cl1 O9 O8 180.0 . . . 2_666 ?
O10 Cl1 O9 O8 124.2(5) 2_666 . . 2_666 ?
O10 Cl1 O9 O8 -55.8(5) . . . 2_666 ?
O7 Cl1 O9 O8 63.8(5) . . . 2_666 ?
O7 Cl1 O9 O8 -116.2(5) 2_666 . . 2_666 ?
O8 Cl1 O9 O7 -63.8(5) . . . 2_666 ?
O8 Cl1 O9 O7 116.2(5) 2_666 . . 2_666 ?
O10 Cl1 O9 O7 -119.5(5) 2_666 . . 2_666 ?
O10 Cl1 O9 O7 60.5(5) . . . 2_666 ?
O7 Cl1 O9 O7 180.000(4) . . . 2_666 ?
O9 Cl1 O10 O9 180.000(4) . . . 2_666 ?
O8 Cl1 O10 O9 -54.1(5) . . . 2_666 ?
O8 Cl1 O10 O9 125.9(5) 2_666 . . 2_666 ?
O7 Cl1 O10 O9 59.2(5) . . . 2_666 ?
O7 Cl1 O10 O9 -120.8(5) 2_666 . . 2_666 ?
O9 Cl1 O10 O8 -125.9(5) 2_666 . . 2_666 ?
O9 Cl1 O10 O8 54.1(5) . . . 2_666 ?
O8 Cl1 O10 O8 180.000(2) . . . 2_666 ?
O7 Cl1 O10 O8 -66.7(5) . . . 2_666 ?
O7 Cl1 O10 O8 113.3(5) 2_666 . . 2_666 ?
O9 Cl1 O10 O7 120.8(5) 2_666 . . 2_666 ?
O9 Cl1 O10 O7 -59.2(5) . . . 2_666 ?
O8 Cl1 O10 O7 66.7(5) . . . 2_666 ?
O8 Cl1 O10 O7 -113.3(5) 2_666 . . 2_666 ?
O7 Cl1 O10 O7 180.000(1) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.627
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.245

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 720712'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H6 Ag N O4'
_chemical_formula_weight         263.99

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.577(2)
_cell_length_b                   17.335(10)
_cell_length_c                   11.596(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.726(10)
_cell_angle_gamma                90.00
_cell_volume                     719.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    898
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      26.32

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.809954
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3967
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.43
_reflns_number_total             1474
_reflns_number_gt                1081
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1474
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 1.35522(14) 0.53058(2) 0.60189(4) 0.03913(19) Uani 1 1 d . . .
O1 O 0.9255(11) 0.56070(19) 0.7558(3) 0.0322(10) Uani 1 1 d . . .
O2 O 0.4929(11) 0.85927(18) 1.0198(3) 0.0304(9) Uani 1 1 d . . .
O3 O 0.7323(11) 0.9093(2) 0.8595(3) 0.0332(10) Uani 1 1 d . . .
N1 N 0.8647(12) 0.6306(2) 0.7964(4) 0.0228(10) Uani 1 1 d . . .
C1 C 0.9548(14) 0.6929(3) 0.7322(4) 0.0202(11) Uani 1 1 d . . .
H1 H 1.0614 0.6862 0.6602 0.024 Uiso 1 1 calc R . .
C2 C 0.8896(13) 0.7652(3) 0.7729(4) 0.0195(11) Uani 1 1 d . . .
H2 H 0.9545 0.8078 0.7287 0.023 Uiso 1 1 calc R . .
C3 C 0.7273(13) 0.7758(3) 0.8796(4) 0.0171(11) Uani 1 1 d . . .
C4 C 0.6421(15) 0.7105(3) 0.9444(5) 0.0234(12) Uani 1 1 d . . .
H4 H 0.5372 0.7159 1.0169 0.028 Uiso 1 1 calc R . .
C5 C 0.7125(14) 0.6389(3) 0.9014(5) 0.0263(14) Uani 1 1 d . . .
H5 H 0.6553 0.5954 0.9448 0.032 Uiso 1 1 calc R . .
C6 C 0.6439(14) 0.8555(3) 0.9239(4) 0.0212(12) Uani 1 1 d . . .
O4 O 0.6684(13) 0.4208(3) 0.8689(4) 0.0622(14) Uani 1 1 d . . .
H4A H 0.4545 0.4417 0.8786 0.093 Uiso 1 1 d R . .
H4B H 0.8415 0.4493 0.8431 0.093 Uiso 1 1 d R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 2.174(4) 2_746 ?
Ag1 O2 2.192(3) 4_675 ?
Ag1 O1 2.427(4) . ?
Ag1 Ag1 2.8005(15) 3_866 ?
O1 N1 1.320(5) . ?
O2 C6 1.244(6) . ?
O2 Ag1 2.192(3) 4_476 ?
O3 C6 1.239(6) . ?
O3 Ag1 2.174(4) 2_756 ?
N1 C5 1.348(7) . ?
N1 C1 1.352(6) . ?
C1 C2 1.361(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(7) . ?
C3 C6 1.505(7) . ?
C4 C5 1.363(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
O4 H4A 0.8552 . ?
O4 H4B 0.8492 . ?

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
O3 Ag1 O2 164.99(13) 2_746 4_675 ?
O3 Ag1 O1 87.84(13) 2_746 . ?
O2 Ag1 O1 106.24(13) 4_675 . ?
O3 Ag1 Ag1 82.15(10) 2_746 3_866 ?
O2 Ag1 Ag1 82.87(10) 4_675 3_866 ?
O1 Ag1 Ag1 161.15(10) . 3_866 ?
N1 O1 Ag1 124.7(3) . . ?
C6 O2 Ag1 122.5(3) . 4_476 ?
C6 O3 Ag1 124.4(3) . 2_756 ?
O1 N1 C5 119.4(4) . . ?
O1 N1 C1 119.7(4) . . ?
C5 N1 C1 121.0(4) . . ?
N1 C1 C2 120.1(5) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 120.5(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 118.1(5) . . ?
C2 C3 C6 120.9(4) . . ?
C4 C3 C6 120.9(4) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 120.4(5) . . ?
N1 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
O3 C6 O2 128.1(5) . . ?
O3 C6 C3 115.5(4) . . ?
O2 C6 C3 116.4(5) . . ?
H4A O4 H4B 117.3 . . ?

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
O3 Ag1 O1 N1 171.0(4) 2_746 . . . ?
O2 Ag1 O1 N1 -14.3(4) 4_675 . . . ?
Ag1 Ag1 O1 N1 -131.2(3) 3_866 . . . ?
Ag1 O1 N1 C5 -160.4(4) . . . . ?
Ag1 O1 N1 C1 19.8(6) . . . . ?
O1 N1 C1 C2 179.3(5) . . . . ?
C5 N1 C1 C2 -0.5(8) . . . . ?
N1 C1 C2 C3 -0.7(8) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
C1 C2 C3 C6 -178.2(5) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C6 C3 C4 C5 178.6(5) . . . . ?
O1 N1 C5 C4 -179.0(5) . . . . ?
C1 N1 C5 C4 0.8(8) . . . . ?
C3 C4 C5 N1 0.0(8) . . . . ?
Ag1 O3 C6 O2 0.1(8) 2_756 . . . ?
Ag1 O3 C6 C3 179.5(3) 2_756 . . . ?
Ag1 O2 C6 O3 -1.6(8) 4_476 . . . ?
Ag1 O2 C6 C3 179.0(3) 4_476 . . . ?
C2 C3 C6 O3 -0.5(7) . . . . ?
C4 C3 C6 O3 179.8(5) . . . . ?
C2 C3 C6 O2 178.9(5) . . . . ?
C4 C3 C6 O2 -0.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.116

#===END


