# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
J.Kumar
P.Kanoo
T.Maji
S.Verma
_publ_contact_author_name        'Jitendra Kumar Bhatt'
_publ_contact_author_email       jitendra@iitk.ac.in

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 787582'
#TrackingRef '- CE-COM-12-2011-006625.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H8 Ag N5 O3 S, 2(H2 O)'
_chemical_formula_sum            'C7 H12 Ag N5 O5 S'
_chemical_formula_weight         386.15

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                   11.115(5)
_cell_length_b                   14.361(6)
_cell_length_c                   14.281(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.75(5)
_cell_angle_gamma                90.00
_cell_volume                     2276.9(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1989
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.0

_exptl_crystal_description       cuboids
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_T_max  0.6926
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5500
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1989
_reflns_number_gt                1555
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.1 d'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_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^)+(0.0609P)^2^+37.5674P] 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         1989
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1606
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
C2 C 0.1151(7) -0.1752(6) -0.1715(6) 0.0273(19) Uani 1 1 d . . .
H2 H 0.1150 -0.1957 -0.2333 0.033 Uiso 1 1 calc R . .
C4 C 0.1043(7) -0.2035(6) -0.0214(6) 0.0242(18) Uani 1 1 d . . .
C5 C 0.1263(7) -0.1112(6) 0.0049(5) 0.0242(18) Uani 1 1 d . . .
C6 C 0.1383(7) -0.0480(5) -0.0695(6) 0.0220(17) Uani 1 1 d . . .
C8 C 0.1063(7) -0.1876(6) 0.1308(6) 0.0270(19) Uani 1 1 d . . .
H8 H 0.1019 -0.2026 0.1939 0.032 Uiso 1 1 calc R . .
C10 C 0.0497(8) -0.3483(6) 0.0676(7) 0.031(2) Uani 1 1 d . . .
H10A H 0.0645 -0.3702 0.1314 0.038 Uiso 1 1 calc R . .
H10B H 0.0954 -0.3871 0.0266 0.038 Uiso 1 1 calc R . .
C11 C -0.0847(8) -0.3569(6) 0.0403(6) 0.0297(19) Uani 1 1 d . . .
H11A H -0.1022 -0.4207 0.0220 0.036 Uiso 1 1 calc R . .
H11B H -0.1036 -0.3174 -0.0135 0.036 Uiso 1 1 calc R . .
N1 N 0.1314(6) -0.0833(5) -0.1584(4) 0.0265(16) Uani 1 1 d . . .
N3 N 0.0990(6) -0.2401(5) -0.1076(5) 0.0266(16) Uani 1 1 d . . .
N6 N 0.1556(6) 0.0431(5) -0.0572(5) 0.0310(17) Uani 1 1 d . . .
H6A H 0.1623 0.0789 -0.1049 0.037 Uiso 1 1 calc R . .
H6B H 0.1601 0.0661 -0.0015 0.037 Uiso 1 1 calc R . .
N7 N 0.1285(6) -0.1021(5) 0.1008(4) 0.0244(15) Uani 1 1 d . . .
N9 N 0.0906(6) -0.2513(4) 0.0608(5) 0.0242(15) Uani 1 1 d . . .
O1 O -0.1445(6) -0.3873(5) 0.2108(4) 0.0404(16) Uani 1 1 d . . .
O2 O -0.3037(5) -0.3406(4) 0.1001(4) 0.0345(15) Uani 1 1 d . . .
O3 O -0.1531(6) -0.2275(4) 0.1544(4) 0.0359(15) Uani 1 1 d . . .
O1W O 0.3381(17) -0.1036(10) 0.2858(9) 0.166(5) Uani 1 1 d . . .
O2W O 0.5423(18) -0.0586(10) 0.3629(10) 0.166(5) Uani 1 1 d . . .
S1 S -0.17843(19) -0.32508(14) 0.13318(14) 0.0267(5) Uani 1 1 d . . .
Ag1 Ag 0.15325(7) 0.00218(5) 0.21241(4) 0.0363(3) Uani 1 1 d . . .

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
C2 0.023(4) 0.039(5) 0.020(4) -0.002(4) 0.001(3) 0.000(4)
C4 0.017(4) 0.032(5) 0.023(4) 0.001(3) 0.001(3) 0.002(3)
C5 0.016(4) 0.038(5) 0.019(4) -0.002(3) -0.001(3) 0.001(4)
C6 0.011(4) 0.025(4) 0.029(4) -0.003(3) -0.001(3) 0.001(3)
C8 0.022(4) 0.034(5) 0.025(4) 0.002(4) -0.003(3) 0.000(4)
C10 0.028(5) 0.027(5) 0.039(5) 0.000(4) 0.007(4) 0.000(4)
C11 0.036(5) 0.030(5) 0.023(4) -0.003(3) 0.000(4) 0.003(4)
N1 0.020(4) 0.042(4) 0.017(3) -0.001(3) -0.003(3) 0.003(3)
N3 0.023(4) 0.031(4) 0.025(4) -0.005(3) -0.003(3) 0.002(3)
N6 0.039(4) 0.031(4) 0.022(4) -0.004(3) -0.004(3) 0.003(3)
N7 0.023(4) 0.032(4) 0.018(3) -0.003(3) -0.001(3) -0.003(3)
N9 0.022(4) 0.026(4) 0.024(4) -0.001(3) -0.003(3) -0.003(3)
O1 0.041(4) 0.048(4) 0.032(4) 0.010(3) 0.001(3) 0.001(3)
O2 0.024(3) 0.052(4) 0.028(3) -0.009(3) 0.003(2) -0.011(3)
O3 0.043(4) 0.034(3) 0.031(3) -0.007(3) 0.004(3) -0.004(3)
O1W 0.275(14) 0.117(8) 0.103(8) 0.025(6) -0.031(8) 0.032(8)
O2W 0.275(14) 0.117(8) 0.103(8) 0.025(6) -0.031(8) 0.032(8)
S1 0.0277(11) 0.0310(11) 0.0213(10) -0.0015(8) 0.0002(8) -0.0026(9)
Ag1 0.0583(5) 0.0346(4) 0.0160(4) -0.0034(3) 0.0023(3) -0.0084(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
C2 N3 1.323(11) . ?
C2 N1 1.344(11) . ?
C2 H2 0.9300 . ?
C4 N3 1.336(10) . ?
C4 N9 1.374(10) . ?
C4 C5 1.396(12) . ?
C5 N7 1.374(10) . ?
C5 C6 1.408(11) . ?
C6 N6 1.334(11) . ?
C6 N1 1.366(10) . ?
C8 N7 1.328(11) . ?
C8 N9 1.360(10) . ?
C8 H8 0.9300 . ?
C10 N9 1.470(10) . ?
C10 C11 1.531(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 S1 1.785(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N1 Ag1 2.205(7) 6 ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N7 Ag1 2.195(7) . ?
O1 S1 1.460(6) . ?
O2 S1 1.466(6) . ?
O3 S1 1.458(6) . ?
Ag1 N1 2.205(7) 6_556 ?

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
N3 C2 N1 128.2(7) . . ?
N3 C2 H2 115.9 . . ?
N1 C2 H2 115.9 . . ?
N3 C4 N9 126.0(7) . . ?
N3 C4 C5 128.4(8) . . ?
N9 C4 C5 105.6(7) . . ?
N7 C5 C4 110.7(7) . . ?
N7 C5 C6 133.8(8) . . ?
C4 C5 C6 115.5(7) . . ?
N6 C6 N1 119.2(7) . . ?
N6 C6 C5 123.5(7) . . ?
N1 C6 C5 117.3(7) . . ?
N7 C8 N9 113.8(7) . . ?
N7 C8 H8 123.1 . . ?
N9 C8 H8 123.1 . . ?
N9 C10 C11 111.2(7) . . ?
N9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 S1 112.8(6) . . ?
C10 C11 H11A 109.0 . . ?
S1 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
S1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C2 N1 C6 119.6(7) . . ?
C2 N1 Ag1 115.0(5) . 6 ?
C6 N1 Ag1 125.3(6) . 6 ?
C2 N3 C4 110.9(7) . . ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C8 N7 C5 103.8(7) . . ?
C8 N7 Ag1 114.6(5) . . ?
C5 N7 Ag1 141.6(6) . . ?
C8 N9 C4 106.1(7) . . ?
C8 N9 C10 128.1(7) . . ?
C4 N9 C10 125.3(7) . . ?
O3 S1 O1 113.0(4) . . ?
O3 S1 O2 112.6(4) . . ?
O1 S1 O2 111.0(4) . . ?
O3 S1 C11 106.7(4) . . ?
O1 S1 C11 105.6(4) . . ?
O2 S1 C11 107.5(4) . . ?
N7 Ag1 N1 162.4(2) . 6_556 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.185