#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:35:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179926 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022156.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_7022156
loop_
_publ_author_name
'Sabounchei, Seyyed Javad'
'Akhlaghi Bagherjeri, Fateme'
'Mozafari, Zeinab'
'Boskovic, Colette'
'Gable, Robert W.'
'Karamian, Roya'
'Asadbegy, Mostafa'
_publ_section_title
;
 Synthesis and characterization of novel simultaneous C and O-coordinated
 and nitrate-bridged complexes of silver(I) with carbonyl-stabilized
 sulfonium ylides and their antibacterial activities.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2520
_journal_page_last               2529
_journal_paper_doi               10.1039/c2dt31902k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C20 H22 Ag N3 O7 S2'
_chemical_formula_weight         588.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                70.686(3)
_cell_angle_beta                 68.015(3)
_cell_angle_gamma                88.073(2)
_cell_formula_units_Z            3
_cell_length_a                   11.7239(4)
_cell_length_b                   12.3813(3)
_cell_length_c                   15.3188(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1935.53(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21179
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.985
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             894
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         10020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                7955
_reflns_number_total             10020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31902k.txt
_cod_data_source_block           fa-asng
_cod_original_cell_volume        1935.54(10)
_cod_database_code               7022156
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
Ag1 Ag 0.811165(19) 0.39033(2) 0.141574(17) 0.02225(8) Uani 1 1 d .
S2 S 1.10724(6) 0.40732(6) 0.10291(5) 0.02009(15) Uani 1 1 d .
O4 O 1.0739(2) 0.38176(19) -0.06756(16) 0.0256(5) Uani 1 1 d .
C11 C 0.9897(3) 0.3162(2) 0.1104(2) 0.0192(5) Uani 1 1 d .
H11 H 0.9816 0.2396 0.1601 0.023 Uiso 1 1 calc R
C13 C 0.9443(3) 0.2056(3) 0.0121(2) 0.0215(6) Uani 1 1 d .
C12 C 1.0097(2) 0.3087(2) 0.0132(2) 0.0191(5) Uani 1 1 d .
C16 C 0.8363(3) 0.0221(3) -0.0022(3) 0.0257(6) Uani 1 1 d .
C18 C 0.9457(3) 0.2083(3) -0.0801(2) 0.0278(7) Uani 1 1 d .
H18 H 0.9839 0.2724 -0.1370 0.033 Uiso 1 1 calc R
C15 C 0.8352(3) 0.0153(3) 0.0897(3) 0.0304(7) Uani 1 1 d .
H15 H 0.7989 -0.0499 0.1460 0.037 Uiso 1 1 calc R
C17 C 0.8906(3) 0.1158(3) -0.0876(3) 0.0299(7) Uani 1 1 d .
H17 H 0.8905 0.1174 -0.1487 0.036 Uiso 1 1 calc R
C14 C 0.8898(3) 0.1086(3) 0.0957(3) 0.0288(7) Uani 1 1 d .
H14 H 0.8898 0.1060 0.1570 0.035 Uiso 1 1 calc R
Ag2 Ag 0.97650(2) 0.17496(2) 0.453686(19) 0.02919(8) Uani 1 1 d .
S3 S 0.81287(7) 0.38157(6) 0.49154(6) 0.02326(16) Uani 1 1 d .
C26 C 0.6600(3) 0.1363(3) 0.3392(2) 0.0264(6) Uani 1 1 d .
H26 H 0.6561 0.2070 0.2942 0.032 Uiso 1 1 calc R
C25 C 0.6169(3) 0.0371(3) 0.3350(3) 0.0285(7) Uani 1 1 d .
H25 H 0.5861 0.0399 0.2865 0.034 Uiso 1 1 calc R
C21 C 0.7094(3) 0.1328(3) 0.4095(2) 0.0228(6) Uani 1 1 d .
C22 C 0.7141(3) 0.0258(3) 0.4770(2) 0.0273(7) Uani 1 1 d .
H22 H 0.7483 0.0221 0.5236 0.033 Uiso 1 1 calc R
C23 C 0.6680(3) -0.0752(3) 0.4750(2) 0.0280(7) Uani 1 1 d .
H23 H 0.6696 -0.1464 0.5204 0.034 Uiso 1 1 calc R
C24 C 0.6201(3) -0.0670(3) 0.4041(2) 0.0257(6) Uani 1 1 d .
O9 O 0.5405(3) -0.1649(2) 0.3303(2) 0.0422(6) Uani 1 1 d .
O8 O 0.5605(3) -0.2630(2) 0.4688(2) 0.0445(7) Uani 1 1 d .
N2 N 0.7765(3) -0.0756(2) -0.0095(2) 0.0318(6) Uani 1 1 d .
N3 N 0.5710(3) -0.1729(2) 0.4008(2) 0.0313(6) Uani 1 1 d .
O7 O 0.7581(2) 0.33553(19) 0.34193(16) 0.0257(5) Uani 1 1 d .
C19 C 0.7919(3) 0.2427(3) 0.4895(2) 0.0230(6) Uani 1 1 d .
H19 H 0.7323 0.1926 0.5543 0.028 Uiso 1 1 calc R
C20 C 0.7541(3) 0.2456(3) 0.4096(2) 0.0211(6) Uani 1 1 d .
N4 N 1.2066(3) 0.3340(2) 0.3850(2) 0.0296(6) Uani 1 1 d .
C1 C 1.2095(3) 0.3088(3) 0.1402(2) 0.0270(7) Uani 1 1 d .
H1A H 1.1637 0.2509 0.2037 0.040 Uiso 1 1 calc R
H1B H 1.2728 0.3496 0.1462 0.040 Uiso 1 1 calc R
H1C H 1.2469 0.2730 0.0908 0.040 Uiso 1 1 calc R
O10 O 1.1903(2) 0.2350(2) 0.38356(18) 0.0316(5) Uani 1 1 d .
O11 O 1.1157(3) 0.3854(2) 0.4159(2) 0.0470(7) Uani 1 1 d .
O12 O 1.3135(2) 0.3786(3) 0.3568(2) 0.0489(8) Uani 1 1 d .
C2 C 1.0412(3) 0.4456(3) 0.2131(3) 0.0311(7) Uani 1 1 d .
H2A H 0.9783 0.4958 0.2070 0.047 Uiso 1 1 calc R
H2B H 1.1045 0.4842 0.2209 0.047 Uiso 1 1 calc R
H2C H 1.0053 0.3773 0.2706 0.047 Uiso 1 1 calc R
C27 C 0.8535(4) 0.3516(3) 0.5982(3) 0.0348(8) Uani 1 1 d .
H27A H 0.7917 0.2963 0.6554 0.052 Uiso 1 1 calc R
H27B H 0.8584 0.4213 0.6118 0.052 Uiso 1 1 calc R
H27C H 0.9322 0.3211 0.5847 0.052 Uiso 1 1 calc R
C28 C 0.6594(3) 0.4230(3) 0.5400(3) 0.0340(8) Uani 1 1 d .
H28A H 0.6222 0.4339 0.4919 0.051 Uiso 1 1 calc R
H28B H 0.6639 0.4934 0.5525 0.051 Uiso 1 1 calc R
H28C H 0.6104 0.3636 0.6013 0.051 Uiso 1 1 calc R
O6 O 0.7668(3) -0.0652(3) -0.0867(2) 0.0641(10) Uani 1 1 d .
S1 S 0.62597(7) 0.58436(6) 0.12918(5) 0.02152(15) Uani 1 1 d .
C3 C 0.6207(3) 0.4341(2) 0.1590(2) 0.0189(5) Uani 1 1 d .
H3 H 0.5595 0.3926 0.2262 0.023 Uiso 1 1 calc R
C4 C 0.6068(2) 0.3974(3) 0.0828(2) 0.0185(5) Uani 1 1 d .
O1 O 0.63686(19) 0.45775(19) -0.00624(16) 0.0243(4) Uani 1 1 d .
C10 C 0.6517(3) 0.6010(3) 0.2322(2) 0.0267(6) Uani 1 1 d .
H10A H 0.5986 0.5440 0.2936 0.040 Uiso 1 1 calc R
H10B H 0.6340 0.6764 0.2349 0.040 Uiso 1 1 calc R
H10C H 0.7365 0.5915 0.2235 0.040 Uiso 1 1 calc R
C9 C 0.4673(3) 0.6127(3) 0.1597(3) 0.0307(7) Uani 1 1 d .
H9A H 0.4385 0.5996 0.1126 0.046 Uiso 1 1 calc R
H9B H 0.4602 0.6912 0.1566 0.046 Uiso 1 1 calc R
H9C H 0.4181 0.5624 0.2261 0.046 Uiso 1 1 calc R
C5 C 0.5510(3) 0.2753(2) 0.1167(2) 0.0187(5) Uani 1 1 d .
C6 C 0.4491(3) 0.2282(3) 0.2057(2) 0.0199(6) Uani 1 1 d .
H6 H 0.4191 0.2698 0.2489 0.024 Uiso 1 1 calc R
C8 C 0.5976(3) 0.2127(3) 0.0521(2) 0.0245(6) Uani 1 1 d .
H8 H 0.6650 0.2447 -0.0080 0.029 Uiso 1 1 calc R
C7 C 0.3918(3) 0.1202(3) 0.2310(2) 0.0232(6) Uani 1 1 d .
H7 H 0.3220 0.0893 0.2896 0.028 Uiso 1 1 calc R
C1A C 0.4414(3) 0.0598(3) 0.1666(2) 0.0263(7) Uani 1 1 d .
C1B C 0.5434(3) 0.1032(3) 0.0775(2) 0.0284(7) Uani 1 1 d .
H1BA H 0.5748 0.0600 0.0359 0.034 Uiso 1 1 calc R
O2 O 0.2936(3) -0.0946(2) 0.2718(2) 0.0498(8) Uani 1 1 d .
N1 N 0.3838(3) -0.0570(3) 0.1939(2) 0.0393(8) Uani 1 1 d .
O3 O 0.4308(4) -0.1104(2) 0.1369(2) 0.0673(10) Uani 1 1 d .
N5 N 0.9870(3) 0.0102(2) 0.6569(2) 0.0295(6) Uani 1 1 d .
O14 O 1.0056(3) 0.1149(2) 0.6371(3) 0.0543(8) Uani 1 1 d .
O5 O 0.7418(4) -0.1625(3) 0.0614(3) 0.0788(13) Uani 1 1 d .
O15 O 0.9390(3) -0.0208(3) 0.6068(3) 0.0560(8) Uani 1 1 d .
O13 O 1.0153(3) -0.0601(3) 0.7197(2) 0.0646(10) Uani 1 1 d .
O16 O 1.1657(3) 0.1962(2) 0.7062(2) 0.0413(6) Uani 1 1 d .
H16 H 1.1209 0.1527 0.6995 0.062 Uiso 1 1 calc R
C29 C 1.1591(4) 0.3096(3) 0.6510(3) 0.0418(9) Uani 1 1 d .
H29A H 1.1721 0.3153 0.5839 0.063 Uiso 1 1 calc R
H29B H 1.2217 0.3593 0.6493 0.063 Uiso 1 1 calc R
H29C H 1.0791 0.3324 0.6819 0.063 Uiso 1 1 calc R
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'
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_3
C11 Ag1 C3 166.20(10) .
C11 S2 C2 104.41(15) .
C11 S2 C1 102.88(14) .
C2 S2 C1 98.81(16) .
C12 C11 S2 111.5(2) .
C12 C11 Ag1 99.54(18) .
S2 C11 Ag1 112.14(14) .
C14 C13 C18 119.1(3) .
C14 C13 C12 123.7(3) .
C18 C13 C12 117.2(3) .
O4 C12 C11 124.1(3) .
O4 C12 C13 118.6(3) .
C11 C12 C13 117.2(3) .
C17 C16 C15 123.1(3) .
C17 C16 N2 118.3(3) .
C15 C16 N2 118.6(3) .
C17 C18 C13 120.6(3) .
C16 C15 C14 117.9(3) .
C16 C17 C18 118.1(3) .
C13 C14 C15 121.3(3) .
C19 Ag2 O10 142.01(10) .
C19 Ag2 O15 133.85(10) 2_756
O10 Ag2 O15 78.81(9) 2_756
C19 S3 C27 101.68(15) .
C19 S3 C28 105.33(16) .
C27 S3 C28 100.50(18) .
C25 C26 C21 121.1(3) .
C26 C25 C24 118.8(3) .
C26 C21 C22 118.8(3) .
C26 C21 C20 117.8(3) .
C22 C21 C20 123.4(3) .
C23 C22 C21 120.6(3) .
C24 C23 C22 118.3(3) .
C23 C24 C25 122.5(3) .
C23 C24 N3 119.1(3) .
C25 C24 N3 118.5(3) .
O5 N2 O6 122.8(3) .
O5 N2 C16 118.7(3) .
O6 N2 C16 118.5(3) .
O8 N3 O9 123.8(3) .
O8 N3 C24 118.2(3) .
O9 N3 C24 117.9(3) .
C20 C19 S3 111.5(2) .
C20 C19 Ag2 105.7(2) .
S3 C19 Ag2 107.11(14) .
O7 C20 C19 122.6(3) .
O7 C20 C21 119.7(3) .
C19 C20 C21 117.7(3) .
O11 N4 O12 120.9(3) .
O11 N4 O10 119.5(3) .
O12 N4 O10 119.6(3) .
N4 O10 Ag2 109.5(2) .
C3 S1 C10 101.43(15) .
C3 S1 C9 104.14(15) .
C10 S1 C9 100.67(15) .
C4 C3 S1 112.7(2) .
C4 C3 Ag1 99.79(18) .
S1 C3 Ag1 106.06(13) .
O1 C4 C3 125.2(3) .
O1 C4 C5 118.6(2) .
C3 C4 C5 116.2(2) .
C6 C5 C8 119.9(3) .
C6 C5 C4 121.6(3) .
C8 C5 C4 118.3(3) .
C7 C6 C5 120.8(3) .
C1B C8 C5 120.1(3) .
C1A C7 C6 117.8(3) .
C7 C1A C1B 123.2(3) .
C7 C1A N1 118.6(3) .
C1B C1A N1 118.3(3) .
C1A C1B C8 118.2(3) .
O2 N1 O3 124.1(3) .
O2 N1 C1A 118.2(3) .
O3 N1 C1A 117.7(3) .
O13 N5 O14 122.3(3) .
O13 N5 O15 120.8(3) .
O14 N5 O15 116.9(3) .
N5 O15 Ag2 117.9(2) 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C11 2.206(3) .
Ag1 C3 2.218(3) .
S2 C11 1.757(3) .
S2 C2 1.789(3) .
S2 C1 1.791(3) .
O4 C12 1.234(4) .
C11 C12 1.452(4) .
C13 C14 1.383(4) .
C13 C18 1.396(4) .
C13 C12 1.519(4) .
C16 C17 1.372(5) .
C16 C15 1.378(5) .
C16 N2 1.474(4) .
C18 C17 1.391(4) .
C15 C14 1.384(4) .
Ag2 C19 2.232(3) .
Ag2 O10 2.360(2) .
Ag2 O15 2.416(3) 2_756
S3 C19 1.757(3) .
S3 C27 1.790(3) .
S3 C28 1.800(3) .
C26 C25 1.374(4) .
C26 C21 1.390(4) .
C25 C24 1.381(4) .
C21 C22 1.399(4) .
C21 C20 1.509(4) .
C22 C23 1.393(4) .
C23 C24 1.372(4) .
C24 N3 1.474(4) .
O9 N3 1.232(4) .
O8 N3 1.220(4) .
N2 O5 1.195(4) .
N2 O6 1.194(4) .
O7 C20 1.232(4) .
C19 C20 1.440(4) .
N4 O11 1.241(4) .
N4 O12 1.243(4) .
N4 O10 1.256(3) .
S1 C3 1.760(3) .
S1 C10 1.789(3) .
S1 C9 1.794(3) .
C3 C4 1.448(4) .
C4 O1 1.235(4) .
C4 C5 1.508(4) .
C5 C6 1.388(4) .
C5 C8 1.397(4) .
C6 C7 1.383(4) .
C8 C1B 1.385(4) .
C7 C1A 1.378(4) .
C1A C1B 1.384(5) .
C1A N1 1.475(4) .
O2 N1 1.217(4) .
N1 O3 1.225(4) .
N5 O13 1.208(4) .
N5 O14 1.237(4) .
N5 O15 1.260(4) .
O15 Ag2 2.416(3) 2_756
O16 C29 1.396(5) .
