#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008307.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_7008307
loop_
_publ_author_name
'Barreiro, Elena'
'Casas, José S'
'Couce, Maria D.'
'Sánchez, Agustín'
'Sordo, José'
'Varela, José M'
'Vázquez-López, Ezequiel M'
_publ_section_title
;
 New structural features in triphenylphosphinesilver(I)
 sulfanylcarboxylates.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1707
_journal_page_last               1715
_journal_paper_doi               10.1039/b501309g
_journal_year                    2005
_chemical_formula_sum            'C46 H40 Ag2 O4 P2 S'
_chemical_formula_weight         966.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.0680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5325(12)
_cell_length_b                   13.1244(9)
_cell_length_c                   18.6677(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4229.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.1889
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22434
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.093
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.701
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.701
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3463
_reflns_number_total             9378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501309g.txt
_cod_data_source_block           6.C3H6O
_cod_database_code               7008307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.03233(2) 0.19067(3) 0.05974(2) 0.05675(14) Uani 1 1 d . . .
P1 P 0.14327(8) 0.29497(11) 0.06701(8) 0.0539(4) Uani 1 1 d . . .
C111 C 0.2114(3) 0.2864(4) 0.1526(3) 0.0520(14) Uani 1 1 d . . .
C112 C 0.2332(3) 0.1915(5) 0.1800(3) 0.0689(16) Uani 1 1 d . . .
H112 H 0.2125 0.1341 0.1546 0.083 Uiso 1 1 calc R . .
C113 C 0.2844(4) 0.1794(5) 0.2433(4) 0.088(2) Uani 1 1 d . . .
H113 H 0.2987 0.1145 0.2606 0.106 Uiso 1 1 calc R . .
C114 C 0.3145(4) 0.2635(6) 0.2812(3) 0.087(2) Uani 1 1 d . . .
H114 H 0.3498 0.2556 0.3242 0.104 Uiso 1 1 calc R . .
C115 C 0.2931(4) 0.3585(6) 0.2565(3) 0.087(2) Uani 1 1 d . . .
H115 H 0.3126 0.4152 0.2835 0.104 Uiso 1 1 calc R . .
C116 C 0.2426(3) 0.3715(5) 0.1915(3) 0.0731(17) Uani 1 1 d . . .
H116 H 0.2295 0.4366 0.1738 0.088 Uiso 1 1 calc R . .
C121 C 0.1215(3) 0.4291(4) 0.0571(3) 0.0553(15) Uani 1 1 d . . .
C122 C 0.0638(4) 0.4652(5) 0.0907(3) 0.0767(19) Uani 1 1 d . . .
H122 H 0.0369 0.4199 0.1154 0.092 Uiso 1 1 calc R . .
C123 C 0.0440(5) 0.5683(6) 0.0889(3) 0.099(2) Uani 1 1 d . . .
H123 H 0.0045 0.5912 0.1122 0.119 Uiso 1 1 calc R . .
C124 C 0.0828(5) 0.6343(6) 0.0531(4) 0.090(2) Uani 1 1 d . . .
H124 H 0.0712 0.7034 0.0527 0.108 Uiso 1 1 calc R . .
C125 C 0.1376(4) 0.5999(6) 0.0185(4) 0.105(3) Uani 1 1 d . . .
H125 H 0.1630 0.6458 -0.0072 0.126 Uiso 1 1 calc R . .
C126 C 0.1583(4) 0.4970(5) 0.0195(4) 0.093(2) Uani 1 1 d . . .
H126 H 0.1969 0.4749 -0.0053 0.111 Uiso 1 1 calc R . .
C131 C 0.2023(3) 0.2631(4) -0.0004(3) 0.0576(15) Uani 1 1 d . . .
C132 C 0.1737(4) 0.1937(5) -0.0538(3) 0.086(2) Uani 1 1 d . . .
H132 H 0.1243 0.1670 -0.0556 0.103 Uiso 1 1 calc R . .
C133 C 0.2182(5) 0.1629(6) -0.1051(4) 0.116(3) Uani 1 1 d . . .
H133 H 0.1983 0.1166 -0.1413 0.139 Uiso 1 1 calc R . .
C134 C 0.2902(5) 0.2006(7) -0.1021(5) 0.119(3) Uani 1 1 d . . .
H134 H 0.3203 0.1786 -0.1355 0.143 Uiso 1 1 calc R . .
C135 C 0.3194(4) 0.2702(7) -0.0510(5) 0.114(3) Uani 1 1 d . . .
H135 H 0.3686 0.2971 -0.0504 0.136 Uiso 1 1 calc R . .
C136 C 0.2761(4) 0.3013(5) 0.0001(4) 0.087(2) Uani 1 1 d . . .
H136 H 0.2968 0.3485 0.0354 0.104 Uiso 1 1 calc R . .
Ag2 Ag -0.02618(2) -0.00218(3) 0.15088(2) 0.06392(15) Uani 1 1 d . . .
P2 P -0.03343(9) -0.05345(12) 0.27211(8) 0.0609(4) Uani 1 1 d . . .
C211 C -0.1303(3) -0.0420(5) 0.2947(3) 0.0637(16) Uani 1 1 d . . .
C212 C -0.1756(4) 0.0388(5) 0.2656(3) 0.092(2) Uani 1 1 d . . .
H212 H -0.1562 0.0848 0.2354 0.110 Uiso 1 1 calc R . .
C213 C -0.2488(4) 0.0524(6) 0.2805(4) 0.115(3) Uani 1 1 d . . .
H213 H -0.2786 0.1076 0.2608 0.138 Uiso 1 1 calc R . .
C214 C -0.2771(4) -0.0140(8) 0.3234(4) 0.123(3) Uani 1 1 d . . .
H214 H -0.3269 -0.0045 0.3330 0.147 Uiso 1 1 calc R . .
C215 C -0.2351(5) -0.0950(7) 0.3531(4) 0.132(3) Uani 1 1 d . . .
H215 H -0.2556 -0.1401 0.3832 0.158 Uiso 1 1 calc R . .
C216 C -0.1607(4) -0.1101(6) 0.3382(3) 0.099(2) Uani 1 1 d . . .
H216 H -0.1317 -0.1661 0.3576 0.119 Uiso 1 1 calc R . .
C221 C 0.0266(3) 0.0250(4) 0.3403(3) 0.0628(16) Uani 1 1 d . . .
C222 C 0.0049(4) 0.0567(5) 0.4040(3) 0.087(2) Uani 1 1 d . . .
H222 H -0.0432 0.0383 0.4145 0.104 Uiso 1 1 calc R . .
C223 C 0.0545(5) 0.1155(6) 0.4524(4) 0.104(2) Uani 1 1 d . . .
H223 H 0.0386 0.1388 0.4944 0.125 Uiso 1 1 calc R . .
C224 C 0.1266(5) 0.1404(6) 0.4398(4) 0.104(2) Uani 1 1 d . . .
H224 H 0.1604 0.1775 0.4742 0.125 Uiso 1 1 calc R . .
C225 C 0.1488(4) 0.1106(6) 0.3764(5) 0.106(3) Uani 1 1 d . . .
H225 H 0.1973 0.1285 0.3667 0.127 Uiso 1 1 calc R . .
C226 C 0.0992(4) 0.0543(5) 0.3274(4) 0.093(2) Uani 1 1 d . . .
H226 H 0.1145 0.0349 0.2841 0.111 Uiso 1 1 calc R . .
C231 C -0.0044(3) -0.1842(5) 0.2984(3) 0.0600(15) Uani 1 1 d . . .
C232 C 0.0429(3) -0.2102(5) 0.3620(3) 0.0768(18) Uani 1 1 d . . .
H232 H 0.0619 -0.1594 0.3950 0.092 Uiso 1 1 calc R . .
C233 C 0.0631(4) -0.3104(6) 0.3781(4) 0.092(2) Uani 1 1 d . . .
H233 H 0.0959 -0.3265 0.4214 0.110 Uiso 1 1 calc R . .
C234 C 0.0353(4) -0.3849(6) 0.3311(5) 0.099(2) Uani 1 1 d . . .
H234 H 0.0497 -0.4520 0.3421 0.118 Uiso 1 1 calc R . .
C235 C -0.0130(5) -0.3642(6) 0.2683(5) 0.106(2) Uani 1 1 d . . .
H235 H -0.0331 -0.4168 0.2373 0.127 Uiso 1 1 calc R . .
C236 C -0.0328(4) -0.2621(6) 0.2499(4) 0.093(2) Uani 1 1 d . . .
H236 H -0.0645 -0.2467 0.2059 0.111 Uiso 1 1 calc R . .
O1 O -0.01424(18) 0.1032(2) -0.05317(17) 0.0507(9) Uani 1 1 d . . .
O2 O -0.10172(17) -0.0060(3) -0.10829(17) 0.0534(9) Uani 1 1 d . . .
O3 O -0.3439(3) 0.0553(4) -0.0304(3) 0.132(2) Uani 1 1 d . . .
S S -0.09779(7) 0.14014(10) 0.07759(7) 0.0527(4) Uani 1 1 d . . .
C1 C -0.0792(3) 0.0583(4) -0.0594(3) 0.0445(13) Uani 1 1 d . . .
C2 C -0.1335(3) 0.0838(3) -0.0075(2) 0.0420(13) Uani 1 1 d . . .
C3 C -0.2089(3) 0.0644(4) -0.0290(3) 0.0566(15) Uani 1 1 d . . .
H3 H -0.2220 0.0355 -0.0750 0.068 Uiso 1 1 calc R . .
C4 C -0.2732(3) 0.0820(5) 0.0090(4) 0.0734(18) Uani 1 1 d . . .
C5 C -0.2837(4) 0.1159(5) 0.0741(4) 0.086(2) Uani 1 1 d . . .
H5 H -0.2454 0.1387 0.1115 0.103 Uiso 1 1 calc R . .
C6 C -0.3645(5) 0.1107(7) 0.0755(5) 0.129(3) Uani 1 1 d . . .
H6 H -0.3886 0.1280 0.1144 0.155 Uiso 1 1 calc R . .
C7 C -0.3978(5) 0.0775(8) 0.0129(6) 0.157(4) Uani 1 1 d . . .
H7 H -0.4511 0.0695 -0.0011 0.188 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ag1 O1 118.38(8) . . ?
P1 Ag1 S 157.56(5) . . ?
O1 Ag1 S 79.01(8) . . ?
P1 Ag1 O2 100.18(7) . 3 ?
O1 Ag1 O2 86.11(10) . 3 ?
S Ag1 O2 94.82(7) . 3 ?
P1 Ag1 Ag2 137.66(4) . . ?
O1 Ag1 Ag2 89.83(8) . . ?
S Ag1 Ag2 49.06(3) . . ?
O2 Ag1 Ag2 47.62(6) 3 . ?
P1 Ag1 Ag2 104.78(4) . 3 ?
O1 Ag1 Ag2 18.25(7) . 3 ?
S Ag1 Ag2 94.98(3) . 3 ?
O2 Ag1 Ag2 75.88(7) 3 3 ?
Ag2 Ag1 Ag2 93.704(13) . 3 ?
C121 P1 C131 106.9(3) . . ?
C121 P1 C111 104.1(2) . . ?
C131 P1 C111 103.2(2) . . ?
C121 P1 Ag1 113.72(19) . . ?
C131 P1 Ag1 113.0(2) . . ?
C111 P1 Ag1 114.88(17) . . ?
C112 C111 C116 118.4(5) . . ?
C112 C111 P1 118.6(4) . . ?
C116 C111 P1 123.0(4) . . ?
C113 C112 C111 121.8(6) . . ?
C112 C113 C114 119.4(6) . . ?
C115 C114 C113 120.4(6) . . ?
C114 C115 C116 120.5(6) . . ?
C115 C116 C111 119.5(6) . . ?
C122 C121 C126 117.7(6) . . ?
C122 C121 P1 116.9(5) . . ?
C126 C121 P1 125.4(5) . . ?
C121 C122 C123 121.9(6) . . ?
C124 C123 C122 119.3(7) . . ?
C125 C124 C123 119.6(8) . . ?
C124 C125 C126 122.0(7) . . ?
C121 C126 C125 119.5(7) . . ?
C132 C131 C136 117.8(6) . . ?
C132 C131 P1 118.3(5) . . ?
C136 C131 P1 123.8(5) . . ?
C131 C132 C133 120.7(6) . . ?
C134 C133 C132 119.7(7) . . ?
C133 C134 C135 120.8(8) . . ?
C134 C135 C136 120.1(7) . . ?
C135 C136 C131 120.8(7) . . ?
P2 Ag2 O1 128.47(9) . 3 ?
P2 Ag2 O2 120.76(8) . 3 ?
O1 Ag2 O2 53.00(10) 3 3 ?
P2 Ag2 S 128.36(5) . . ?
O1 Ag2 S 100.26(8) 3 . ?
O2 Ag2 S 100.63(8) 3 . ?
P2 Ag2 Ag1 140.87(4) . . ?
O1 Ag2 Ag1 82.84(8) 3 . ?
O2 Ag2 Ag1 55.25(7) 3 . ?
S Ag2 Ag1 47.42(3) . . ?
C221 P2 C211 103.8(3) . . ?
C221 P2 C231 104.1(3) . . ?
C211 P2 C231 103.9(3) . . ?
C221 P2 Ag2 112.5(2) . . ?
C211 P2 Ag2 113.7(2) . . ?
C231 P2 Ag2 117.36(18) . . ?
C216 C211 C212 118.4(5) . . ?
C216 C211 P2 123.7(5) . . ?
C212 C211 P2 117.9(5) . . ?
C213 C212 C211 121.1(7) . . ?
C214 C213 C212 119.6(8) . . ?
C213 C214 C215 121.6(7) . . ?
C214 C215 C216 119.4(8) . . ?
C211 C216 C215 119.8(7) . . ?
C222 C221 C226 117.7(6) . . ?
C222 C221 P2 124.3(5) . . ?
C226 C221 P2 118.0(5) . . ?
C223 C222 C221 119.9(6) . . ?
C224 C223 C222 121.4(7) . . ?
C225 C224 C223 119.5(7) . . ?
C226 C225 C224 119.5(7) . . ?
C225 C226 C221 121.9(6) . . ?
C232 C231 C236 118.3(6) . . ?
C232 C231 P2 124.3(5) . . ?
C236 C231 P2 117.4(5) . . ?
C231 C232 C233 121.3(6) . . ?
C234 C233 C232 119.9(7) . . ?
C233 C234 C235 121.4(8) . . ?
C234 C235 C236 119.6(8) . . ?
C231 C236 C235 119.5(7) . . ?
C1 O1 Ag1 117.5(3) . . ?
C1 O1 Ag2 93.0(3) . 3 ?
Ag1 O1 Ag2 143.84(14) . 3 ?
C1 O2 Ag2 91.0(3) . 3 ?
C4 O3 C7 106.3(6) . . ?
C2 S Ag1 100.56(16) . . ?
C2 S Ag2 104.06(16) . . ?
Ag1 S Ag2 83.52(4) . . ?
O2 C1 O1 122.8(5) . . ?
O2 C1 C2 117.6(5) . . ?
O1 C1 C2 119.6(5) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 S 121.8(4) . . ?
C1 C2 S 120.4(4) . . ?
C2 C3 C4 129.4(5) . . ?
C5 C4 O3 108.5(5) . . ?
C5 C4 C3 137.7(6) . . ?
O3 C4 C3 113.8(6) . . ?
C4 C5 C6 107.3(6) . . ?
C7 C6 C5 107.2(7) . . ?
C6 C7 O3 110.7(8) . . ?
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 P1 2.3629(14) . ?
Ag1 O1 2.414(3) . ?
Ag1 S 2.4539(13) . ?
Ag1 O2 2.791(3) 3 ?
Ag1 Ag2 3.3111(6) . ?
Ag1 Ag2 4.6305(6) 3 ?
P1 C121 1.804(5) . ?
P1 C131 1.814(5) . ?
P1 C111 1.824(5) . ?
C111 C112 1.374(7) . ?
C111 C116 1.390(6) . ?
C112 C113 1.362(7) . ?
C113 C114 1.365(8) . ?
C114 C115 1.360(8) . ?
C115 C116 1.382(7) . ?
C121 C122 1.365(7) . ?
C121 C126 1.365(7) . ?
C122 C123 1.395(8) . ?
C123 C124 1.349(8) . ?
C124 C125 1.327(8) . ?
C125 C126 1.399(8) . ?
C131 C132 1.377(7) . ?
C131 C136 1.386(7) . ?
C132 C133 1.398(8) . ?
C133 C134 1.348(9) . ?
C134 C135 1.354(9) . ?
C135 C136 1.380(8) . ?
Ag2 P2 2.3856(15) . ?
Ag2 O1 2.457(3) 3 ?
Ag2 O2 2.509(3) 3 ?
Ag2 S 2.5173(14) . ?
P2 C221 1.821(6) . ?
P2 C211 1.826(5) . ?
P2 C231 1.832(6) . ?
C211 C216 1.376(7) . ?
C211 C212 1.378(7) . ?
C212 C213 1.371(7) . ?
C213 C214 1.337(9) . ?
C214 C215 1.356(9) . ?
C215 C216 1.395(8) . ?
C221 C222 1.375(7) . ?
C221 C226 1.391(7) . ?
C222 C223 1.376(8) . ?
C223 C224 1.364(8) . ?
C224 C225 1.366(8) . ?
C225 C226 1.364(8) . ?
C231 C232 1.368(7) . ?
C231 C236 1.397(8) . ?
C232 C233 1.382(7) . ?
C233 C234 1.347(8) . ?
C234 C235 1.349(8) . ?
C235 C236 1.411(8) . ?
O1 C1 1.270(5) . ?
O1 Ag2 2.457(3) 3 ?
O2 C1 1.255(5) . ?
O2 Ag2 2.509(3) 3 ?
O3 C4 1.371(6) . ?
O3 C7 1.379(8) . ?
S C2 1.764(5) . ?
C1 C2 1.510(6) . ?
C2 C3 1.337(6) . ?
C3 C4 1.451(7) . ?
C4 C5 1.337(7) . ?
C5 C6 1.422(8) . ?
C6 C7 1.288(9) . ?
