#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:35:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179926 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022158.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_7022158
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 H24 Ag N O5 S2'
_chemical_formula_weight         530.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   8.45746(19)
_cell_length_b                   9.22142(17)
_cell_length_c                   30.5647(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2383.73(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            22299
_diffrn_reflns_theta_full        77.01
_diffrn_reflns_theta_max         77.01
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    10.833
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1350
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0384
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                2307
_reflns_number_total             2518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31902k.txt
_cod_data_source_block           fa-assg
_cod_database_code               7022158
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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
Ag1 Ag -0.00892(3) 0.36600(3) 0.056885(9) 0.02667(19) Uani 1 1 d
S1 S 0.35355(10) 0.32243(8) 0.08704(3) 0.0230(2) Uani 1 1 d
O3 O -0.2631(4) 0.6314(3) 0.07578(10) 0.0372(7) Uani 1 1 d
C3 C 0.0002(3) 0.3557(4) 0.17486(14) 0.0202(8) Uani 1 1 d
C7 C -0.1241(5) 0.3497(4) 0.24613(12) 0.0311(8) Uani 1 1 d
C8 C -0.0178(4) 0.2912(5) 0.21576(12) 0.0242(7) Uani 1 1 d
C4 C -0.0891(4) 0.4766(4) 0.16439(11) 0.0284(7) Uani 1 1 d
C5 C -0.1954(5) 0.5360(5) 0.19472(14) 0.0376(9) Uani 1 1 d
C6 C -0.2118(5) 0.4716(4) 0.23559(13) 0.0348(8) Uani 1 1 d
O2 O -0.0913(3) 0.6136(3) 0.02360(9) 0.0307(6) Uani 1 1 d
N1 N -0.2071(3) 0.6752(3) 0.04089(9) 0.0226(6) Uani 1 1 d
O4 O -0.2672(3) 0.7840(3) 0.02169(9) 0.0340(6) Uani 1 1 d
O1 O 0.1799(3) 0.1738(3) 0.15144(8) 0.0291(5) Uani 1 1 d
C1 C 0.1715(4) 0.3866(3) 0.10815(11) 0.0194(6) Uani 1 1 d
C2 C 0.1233(4) 0.2949(3) 0.14446(10) 0.0208(6) Uani 1 1 d
C9 C 0.4985(4) 0.3601(5) 0.12892(18) 0.0293(10) Uani 1 1 d
C10 C 0.4013(5) 0.4663(4) 0.05001(12) 0.0303(8) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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
C1 Ag1 O4 158.81(11) . 7
C1 Ag1 O2 112.96(10) . .
O4 Ag1 O2 83.40(9) 7 .
C1 S1 C10 100.30(17) . .
C1 S1 C9 105.53(18) . .
C10 S1 C9 98.7(2) . .
C4 C3 C8 119.5(4) . .
C4 C3 C2 122.4(4) . .
C8 C3 C2 118.1(3) . .
C6 C7 C8 120.2(4) . .
C3 C8 C7 120.0(4) . .
C3 C4 C5 120.8(4) . .
C6 C5 C4 119.4(4) . .
C7 C6 C5 120.1(3) . .
N1 O2 Ag1 116.4(2) . .
O3 N1 O2 121.2(3) . .
O3 N1 O4 120.3(3) . .
O2 N1 O4 118.5(3) . .
N1 O4 Ag1 111.9(2) . 7_565
C2 C1 S1 109.1(2) . .
C2 C1 Ag1 107.4(2) . .
S1 C1 Ag1 108.38(16) . .
O1 C2 C1 123.4(3) . .
O1 C2 C3 119.9(3) . .
C1 C2 C3 116.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.195(3) .
Ag1 O4 2.305(3) 7
Ag1 O2 2.595(3) .
S1 C1 1.771(3) .
S1 C10 1.791(4) .
S1 C9 1.806(5) .
O3 N1 1.234(4) .
C3 C4 1.384(5) .
C3 C8 1.393(6) .
C3 C2 1.504(5) .
C7 C6 1.384(6) .
C7 C8 1.400(5) .
C4 C5 1.403(5) .
C5 C6 1.390(6) .
O2 N1 1.249(4) .
N1 O4 1.269(4) .
O4 Ag1 2.305(3) 7_565
O1 C2 1.233(4) .
C1 C2 1.454(4) .
