# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Huang, Rongbin'
_publ_contact_author_email       rbhuang@xmu.edu.cn

_publ_section_title              
;
Synthesis, characterization and property
of a novel dual-functional mixed-valent AgI/AgII
coordination polymer
;
loop_
_publ_author_name
'Di Sun'
'Cheng-Feng Yang'
'Hao-Ran Xu'
'Hai-Xia Zhao'
'Zhan-Hua Wei'
;
Na Zhang
;
'La-Jia Yu'
'Rongbin Huang'
'Lansun Zheng'

# Attachment '- p1-2.cif'

data_p1
_database_code_depnum_ccdc_archive 'CCDC 780907'
#TrackingRef '- p1-2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C4 H4 Ag N2 O8 S2, 2(C4 H5 Ag N2 O4 S), 2(C4 H4 Ag N2), 2(H2 O)'
_chemical_formula_sum            'C20 H26 Ag5 N10 O18 S4'
_chemical_formula_weight         1362.14

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcm

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

_cell_length_a                   7.1428(19)
_cell_length_b                   14.203(4)
_cell_length_c                   35.245(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3575.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4120
_cell_measurement_theta_min      4.623
_cell_measurement_theta_max      56.653

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7136
_exptl_absorpt_correction_T_max  0.7944
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15425
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3179
_reflns_number_gt                2897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0400P)^2^+25.5439P] where P=(Fo^2^+2Fc^2^)/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         3179
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_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 0.52713(9) 0.42161(6) 0.2500 0.0524(2) Uani 1 2 d S . .
Ag2 Ag 0.48864(6) 0.38122(5) 0.156510(19) 0.0539(2) Uani 1 1 d . . .
S1 S 0.4759(2) 0.13938(10) 0.19038(4) 0.0359(4) Uani 1 1 d . . .
C1 C 0.9305(12) 0.4914(6) 0.2500 0.037(2) Uani 1 2 d S . .
H1A H 0.8673 0.5486 0.2500 0.045 Uiso 1 2 calc SR . .
C2 C 1.1235(12) 0.4906(6) 0.2500 0.037(2) Uani 1 2 d S . .
H2A H 1.1878 0.5475 0.2500 0.045 Uiso 1 2 calc SR . .
C3 C 1.1216(12) 0.3312(6) 0.2500 0.037(2) Uani 1 2 d S . .
H3A H 1.1849 0.2740 0.2500 0.044 Uiso 1 2 calc SR . .
C4 C 0.9288(12) 0.3312(6) 0.2500 0.040(2) Uani 1 2 d S . .
H4A H 0.8650 0.2741 0.2500 0.048 Uiso 1 2 calc SR . .
C5 C 0.8927(8) 0.4596(4) 0.15411(18) 0.0373(14) Uani 1 1 d . . .
H5A H 0.8300 0.5169 0.1551 0.045 Uiso 1 1 calc R . .
C6 C 1.0863(8) 0.4591(4) 0.15443(18) 0.0356(14) Uani 1 1 d . . .
H6A H 1.1503 0.5160 0.1557 0.043 Uiso 1 1 calc R . .
C7 C 1.0848(8) 0.2997(4) 0.15051(17) 0.0326(13) Uani 1 1 d . . .
H7A H 1.1478 0.2426 0.1488 0.039 Uiso 1 1 calc R . .
C8 C 0.8912(8) 0.3003(4) 0.15049(18) 0.0348(14) Uani 1 1 d . . .
H8A H 0.8273 0.2434 0.1491 0.042 Uiso 1 1 calc R . .
N1 N 0.8324(9) 0.4109(5) 0.2500 0.0344(17) Uani 1 2 d S . .
N2 N 1.2201(9) 0.4108(5) 0.2500 0.0300(15) Uani 1 2 d S . .
N3 N 0.7933(6) 0.3802(3) 0.15240(14) 0.0316(11) Uani 1 1 d . . .
N4 N 1.1829(7) 0.3795(3) 0.15291(14) 0.0326(12) Uani 1 1 d . . .
O1 O 0.5022(7) 0.1716(3) 0.15189(13) 0.0469(12) Uani 1 1 d . . .
O2 O 0.5307(9) 0.0439(4) 0.19608(16) 0.0653(16) Uani 1 1 d . . .
O3 O 0.5761(11) 0.2051(5) 0.21568(16) 0.090(2) Uani 1 1 d . . .
O4 O 0.2753(8) 0.1474(4) 0.20034(17) 0.0667(15) Uani 1 1 d . . .
Ag3 Ag 0.99487(6) 0.18130(4) -0.043449(17) 0.04631(19) Uani 1 1 d . . .
S2 S 1.0132(2) 0.07980(11) 0.06158(4) 0.0319(3) Uani 1 1 d . . .
O5 O 0.9934(7) 0.1410(3) 0.09372(14) 0.0511(13) Uani 1 1 d . . .
O6 O 0.9777(9) 0.1280(4) 0.02685(17) 0.0702(17) Uani 1 1 d . . .
O7 O 1.1887(7) 0.0292(4) 0.06028(16) 0.0635(15) Uani 1 1 d . . .
O8 O 0.8645(8) 0.0010(4) 0.06547(18) 0.0749(19) Uani 1 1 d . . .
H8B H 0.7578 0.0274 0.0659 0.090 Uiso 1 1 d R . .
O1W O 0.5354(7) 0.0327(4) 0.09709(15) 0.0535(13) Uani 1 1 d . . .
H1WA H 0.5442 0.0876 0.1066 0.064 Uiso 1 1 d R . .
H1WB H 0.4391 0.0294 0.0830 0.064 Uiso 1 1 d R . .
N5 N 0.6890(6) 0.1825(3) -0.04512(14) 0.0316(11) Uani 1 1 d . . .
N6 N 0.3022(7) 0.1863(3) -0.04453(14) 0.0316(11) Uani 1 1 d . . .
C9 C 0.5910(8) 0.1324(4) -0.02031(17) 0.0316(13) Uani 1 1 d . . .
H9A H 0.6539 0.0956 -0.0026 0.038 Uiso 1 1 calc R . .
C10 C 0.3992(8) 0.1338(4) -0.02013(18) 0.0332(13) Uani 1 1 d . . .
H10A H 0.3351 0.0972 -0.0025 0.040 Uiso 1 1 calc R . .
C11 C 0.4002(8) 0.2364(4) -0.06908(17) 0.0334(13) Uani 1 1 d . . .
H11A H 0.3374 0.2734 -0.0867 0.040 Uiso 1 1 calc R . .
C12 C 0.5922(8) 0.2352(4) -0.06926(17) 0.0334(13) Uani 1 1 d . . .
H12A H 0.6561 0.2722 -0.0867 0.040 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0159(3) 0.0673(5) 0.0739(6) 0.000 0.000 0.0014(3)
Ag2 0.0156(3) 0.0743(4) 0.0716(4) -0.0088(3) 0.0001(2) -0.0003(2)
S1 0.0490(9) 0.0272(7) 0.0314(8) 0.0021(6) -0.0012(7) -0.0034(7)
C1 0.022(4) 0.035(5) 0.055(6) 0.000 0.000 0.012(4)
C2 0.027(4) 0.028(4) 0.057(6) 0.000 0.000 -0.002(4)
C3 0.031(5) 0.030(5) 0.050(6) 0.000 0.000 0.007(4)
C4 0.026(4) 0.028(5) 0.065(6) 0.000 0.000 -0.003(4)
C5 0.027(3) 0.032(3) 0.052(4) -0.004(3) -0.001(3) 0.002(3)
C6 0.026(3) 0.028(3) 0.053(4) -0.005(3) 0.003(3) -0.003(2)
C7 0.026(3) 0.030(3) 0.042(4) -0.003(3) -0.004(3) 0.002(2)
C8 0.030(3) 0.033(3) 0.041(4) -0.005(3) 0.000(3) -0.007(3)
N1 0.021(3) 0.044(4) 0.038(4) 0.000 0.000 -0.002(3)
N2 0.019(3) 0.034(4) 0.038(4) 0.000 0.000 -0.001(3)
N3 0.016(2) 0.042(3) 0.037(3) -0.003(2) 0.003(2) -0.001(2)
N4 0.021(2) 0.039(3) 0.038(3) -0.004(2) 0.000(2) -0.001(2)
O1 0.057(3) 0.047(3) 0.037(2) 0.008(2) -0.003(2) -0.011(2)
O2 0.089(4) 0.045(3) 0.062(3) 0.009(3) -0.006(3) 0.016(3)
O3 0.135(6) 0.087(4) 0.048(3) 0.007(3) -0.004(4) -0.067(4)
O4 0.053(3) 0.063(3) 0.084(4) 0.006(3) 0.013(3) 0.007(3)
Ag3 0.0155(2) 0.0571(4) 0.0663(4) 0.0058(3) 0.0004(2) 0.0011(2)
S2 0.0283(7) 0.0313(7) 0.0362(8) -0.0040(6) 0.0001(6) -0.0013(6)
O5 0.058(3) 0.044(3) 0.051(3) -0.016(2) 0.001(2) -0.003(2)
O6 0.088(5) 0.068(4) 0.055(3) 0.012(3) -0.007(3) 0.010(3)
O7 0.044(3) 0.070(4) 0.076(4) -0.011(3) -0.007(3) 0.024(3)
O8 0.064(4) 0.054(3) 0.107(5) -0.039(3) 0.037(3) -0.029(3)
O1W 0.046(3) 0.050(3) 0.064(3) -0.009(3) -0.001(2) -0.001(2)
N5 0.018(2) 0.033(3) 0.044(3) 0.001(2) 0.000(2) 0.000(2)
N6 0.022(2) 0.028(3) 0.044(3) -0.005(2) 0.000(2) -0.002(2)
C9 0.026(3) 0.028(3) 0.040(3) 0.001(3) -0.003(3) 0.004(2)
C10 0.026(3) 0.032(3) 0.041(3) -0.001(3) 0.004(3) -0.005(2)
C11 0.027(3) 0.036(3) 0.037(3) 0.007(3) -0.001(3) 0.003(3)
C12 0.025(3) 0.035(3) 0.040(3) 0.004(3) 0.005(3) 0.002(3)

_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 N1 2.186(7) . y
Ag1 N2 2.198(6) 1_455 y
Ag1 O2 2.607(6) 4_655 y
Ag1 O2 2.607(6) 7_665 ?
Ag1 Ag2 3.3559(11) 6_556 ?
Ag1 Ag2 3.3559(11) . y
Ag2 N3 2.181(5) . y
Ag2 N4 2.187(5) 1_455 y
Ag2 O2 2.702(6) 7_665 y
S1 O2 1.426(5) . y
S1 O1 1.444(5) . y
S1 O3 1.476(6) . y
S1 O4 1.480(6) . y
C1 N1 1.341(11) . ?
C1 C2 1.379(12) . ?
C1 H1A 0.9300 . ?
C2 N2 1.327(11) . ?
C2 H2A 0.9300 . ?
C3 N2 1.331(11) . ?
C3 C4 1.377(13) . ?
C3 H3A 0.9300 . ?
C4 N1 1.325(11) . ?
C4 H4A 0.9300 . ?
C5 N3 1.334(8) . ?
C5 C6 1.383(9) . ?
C5 H5A 0.9300 . ?
C6 N4 1.326(8) . ?
C6 H6A 0.9300 . ?
C7 N4 1.335(8) . ?
C7 C8 1.383(9) . ?
C7 H7A 0.9300 . ?
C8 N3 1.334(8) . ?
C8 H8A 0.9300 . ?
N2 Ag1 2.198(6) 1_655 ?
N4 Ag2 2.187(5) 1_655 ?
O2 Ag1 2.607(6) 7_655 ?
O2 Ag2 2.702(6) 7_655 ?
Ag3 N5 2.186(5) . y
Ag3 N6 2.197(5) 1_655 y
Ag3 O6 2.594(6) . y
S2 O6 1.425(6) . y
S2 O5 1.434(5) . y
S2 O7 1.446(5) . y
S2 O8 1.549(5) . y
O8 H8B 0.8500 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
N5 C9 1.327(8) . ?
N5 C12 1.327(8) . ?
N6 C11 1.321(7) . ?
N6 C10 1.333(8) . ?
N6 Ag3 2.197(5) 1_455 ?
C9 C10 1.370(9) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.371(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?

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
N1 Ag1 N2 172.0(3) . 1_455 y
N1 Ag1 O2 101.79(19) . 4_655 y
N2 Ag1 O2 83.61(18) 1_455 4_655 y
N1 Ag1 O2 101.79(19) . 7_665 y
N2 Ag1 O2 83.61(18) 1_455 7_665 y
O2 Ag1 O2 93.6(3) 4_655 7_665 y
N3 Ag2 N4 172.79(18) . 1_455 y
N3 Ag2 O2 95.21(18) . 7_665 y
N4 Ag2 O2 89.36(18) 1_455 7_665 y
O2 S1 O1 113.5(3) . . ?
O2 S1 O3 112.6(4) . . ?
O1 S1 O3 107.7(3) . . ?
O2 S1 O4 107.8(3) . . ?
O1 S1 O4 108.9(3) . . ?
O3 S1 O4 106.1(4) . . ?
N1 C1 C2 121.0(8) . . ?
N1 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
N2 C2 C1 121.8(8) . . ?
N2 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
N2 C3 C4 121.9(8) . . ?
N2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
N1 C4 C3 121.3(8) . . ?
N1 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
N3 C5 C6 121.9(6) . . ?
N3 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
N4 C6 C5 121.6(6) . . ?
N4 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
N4 C7 C8 121.3(5) . . ?
N4 C7 H7A 119.4 . . ?
C8 C7 H7A 119.4 . . ?
N3 C8 C7 122.0(5) . . ?
N3 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C4 N1 C1 117.2(7) . . ?
C4 N1 Ag1 125.3(6) . . ?
C1 N1 Ag1 117.5(6) . . ?
C2 N2 C3 116.8(7) . . ?
C2 N2 Ag1 117.3(5) . 1_655 ?
C3 N2 Ag1 125.9(6) . 1_655 ?
C5 N3 C8 116.2(5) . . ?
C5 N3 Ag2 121.5(4) . . ?
C8 N3 Ag2 122.1(4) . . ?
C6 N4 C7 116.9(5) . . ?
C6 N4 Ag2 120.5(4) . 1_655 ?
C7 N4 Ag2 122.5(4) . 1_655 ?
S1 O2 Ag1 133.9(3) . 7_655 ?
S1 O2 Ag2 136.6(3) . 7_655 ?
Ag1 O2 Ag2 78.39(15) 7_655 7_655 ?
N5 Ag3 N6 176.57(19) . 1_655 y
N5 Ag3 O6 88.89(19) . . y
N6 Ag3 O6 94.21(19) 1_655 . y
O6 S2 O5 111.7(3) . . ?
O6 S2 O7 111.5(4) . . ?
O5 S2 O7 114.3(3) . . ?
O6 S2 O8 107.5(4) . . ?
O5 S2 O8 107.5(3) . . ?
O7 S2 O8 103.8(3) . . ?
S2 O6 Ag3 162.2(4) . . ?
S2 O8 H8B 107.3 . . ?
H1WA O1W H1WB 110.0 . . ?
C9 N5 C12 116.7(5) . . ?
C9 N5 Ag3 120.4(4) . . ?
C12 N5 Ag3 122.9(4) . . ?
C11 N6 C10 116.6(5) . . ?
C11 N6 Ag3 124.0(4) . 1_455 ?
C10 N6 Ag3 119.4(4) . 1_455 ?
N5 C9 C10 121.5(6) . . ?
N5 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
N6 C10 C9 121.6(6) . . ?
N6 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
N6 C11 C12 121.8(6) . . ?
N6 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
N5 C12 C11 121.7(6) . . ?
N5 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?

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
O8 H8B O1W 0.85 1.93 2.641(7) 139.9 .
O1W H1WA O1 0.85 2.02 2.770(7) 147.5 .
O1W H1WB O7 0.85 1.96 2.796(7) 167.8 1_455

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.131

data_p2
_database_code_depnum_ccdc_archive 'CCDC 780908'
#TrackingRef '- p1-2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H8 Ag2 N4 O4 S, 2(H2 O)'
_chemical_formula_sum            'C8 H12 Ag2 N4 O6 S'
_chemical_formula_weight         508.02

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   11.083(2)
_cell_length_b                   9.0814(18)
_cell_length_c                   13.803(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.24(3)
_cell_angle_gamma                90.00
_cell_volume                     1352.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5176
_cell_measurement_theta_min      6.06
_cell_measurement_theta_max      54.96

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7479
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4670
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1316
_reflns_number_gt                1256
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0132P)^2^+2.5706P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.00155(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1316
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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 0.586903(17) 0.35084(2) 0.994343(14) 0.02694(11) Uani 1 1 d . . .
S1 S 0.5000 0.35331(9) 0.7500 0.01679(18) Uani 1 2 d S . .
C1 C 0.7922(2) 0.5144(3) 0.92202(17) 0.0191(5) Uani 1 1 d . . .
H1A H 0.7574 0.4593 0.8638 0.023 Uiso 1 1 calc R . .
C2 C 0.8892(2) 0.6099(3) 0.92135(17) 0.0189(5) Uani 1 1 d . . .
H2A H 0.9196 0.6191 0.8626 0.023 Uiso 1 1 calc R . .
C3 C 0.8960(2) 0.6715(3) 1.08325(18) 0.0217(5) Uani 1 1 d . . .
H3A H 0.9316 0.7253 1.1419 0.026 Uiso 1 1 calc R . .
C4 C 0.7986(2) 0.5763(3) 1.08356(17) 0.0215(5) Uani 1 1 d . . .
H4A H 0.7683 0.5666 1.1423 0.026 Uiso 1 1 calc R . .
O1 O 0.59582(15) 0.2589(2) 0.81253(12) 0.0244(4) Uani 1 1 d . . .
O2 O 0.44389(17) 0.4459(2) 0.81617(13) 0.0278(4) Uani 1 1 d . . .
N1 N 0.74613(18) 0.4978(2) 1.00310(14) 0.0197(4) Uani 1 1 d . . .
N2 N 0.94128(18) 0.6895(2) 1.00162(14) 0.0194(4) Uani 1 1 d . . .
O1W O 0.83755(17) 0.2225(2) 0.78945(14) 0.0295(4) Uani 1 1 d . . .
H1Wa H 0.7644 0.2259 0.7988 0.035 Uiso 1 1 d R . .
H1Wb H 0.8641 0.1346 0.7990 0.035 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02570(13) 0.03041(16) 0.02566(13) -0.00265(8) 0.00787(9) -0.01659(8)
S1 0.0155(4) 0.0174(5) 0.0184(4) 0.000 0.0060(3) 0.000
C1 0.0205(11) 0.0168(13) 0.0199(10) -0.0035(9) 0.0041(9) -0.0027(9)
C2 0.0208(11) 0.0179(12) 0.0194(11) 0.0019(9) 0.0072(9) -0.0020(10)
C3 0.0207(11) 0.0251(14) 0.0190(11) -0.0032(10) 0.0040(9) -0.0046(10)
C4 0.0234(12) 0.0221(14) 0.0203(11) 0.0009(10) 0.0076(9) -0.0035(10)
O1 0.0197(8) 0.0278(11) 0.0255(8) 0.0009(7) 0.0048(7) 0.0046(7)
O2 0.0337(9) 0.0264(11) 0.0262(9) 0.0009(8) 0.0129(8) 0.0096(8)
N1 0.0190(9) 0.0179(11) 0.0222(9) 0.0017(8) 0.0046(8) -0.0042(8)
N2 0.0174(9) 0.0202(11) 0.0199(10) 0.0021(8) 0.0031(8) -0.0036(8)
O1W 0.0231(9) 0.0241(11) 0.0425(10) -0.0011(8) 0.0100(8) 0.0013(8)

_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 N1 2.194(2) . y
Ag1 N2 2.199(2) 3_445 y
Ag1 Ag1 3.3485(7) 5_667 y
S1 O1 1.4790(18) 2_656 y
S1 O1 1.4790(18) . ?
S1 O2 1.4793(17) . y
S1 O2 1.4793(17) 2_656 ?
C1 N1 1.341(3) . ?
C1 C2 1.383(3) . ?
C1 H1A 0.9500 . ?
C2 N2 1.338(3) . ?
C2 H2A 0.9500 . ?
C3 N2 1.344(3) . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9500 . ?
C4 N1 1.335(3) . ?
C4 H4A 0.9500 . ?
N2 Ag1 2.199(2) 3 ?
O1W H1Wa 0.8499 . ?
O1W H1Wb 0.8500 . ?

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
N1 Ag1 N2 172.93(7) . 3_445 y
N1 Ag1 Ag1 88.24(6) . 5_667 ?
N2 Ag1 Ag1 95.79(6) 3_445 5_667 ?
O1 S1 O1 109.17(16) 2_656 . y
O1 S1 O2 110.03(10) 2_656 . ?
O1 S1 O2 108.44(10) . . ?
O1 S1 O2 108.44(10) 2_656 2_656 ?
O1 S1 O2 110.03(10) . 2_656 ?
O2 S1 O2 110.71(16) . 2_656 ?
N1 C1 C2 121.4(2) . . ?
N1 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
N2 C2 C1 121.5(2) . . ?
N2 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
N2 C3 C4 121.3(2) . . ?
N2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
N1 C4 C3 121.5(2) . . ?
N1 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C4 N1 C1 117.3(2) . . ?
C4 N1 Ag1 124.19(16) . . ?
C1 N1 Ag1 118.51(16) . . ?
C2 N2 C3 117.1(2) . . ?
C2 N2 Ag1 120.27(15) . 3 ?
C3 N2 Ag1 122.55(17) . 3 ?
H1Wa O1W H1Wb 108.6 . . ?

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
O1W H1WA O1 0.85 1.94 2.789(2) 172.6 .
O1W H1WB O2 0.85 1.92 2.763(3) 172.3 3_545

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.097