#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008319.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_2008319
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  555
_journal_page_last  557
_publ_section_title
;
(1-Phenyl-1H-1,2,3,4-tetrazole-5-thiolato-S)bis(triphenylphosphine)silver(I)
methanol solvate
;
loop_
_publ_author_name
  'Molloy, Kieran C.'
  'Mahon, Mary F.'
  'Barret, Marie C.'
_chemical_formula_moiety  'C44 H39 Ag N4 O P2 S'
_chemical_formula_sum  'C44 H39 Ag N4 O P2 S'
_chemical_formula_iupac  '[Ag (C7 H5 N4 S)(C18 H15 P)2], C H4 O'
_chemical_formula_weight  841.66
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.203(2)
_cell_length_b  13.047(4)
_cell_length_c  15.990(5)
_cell_angle_alpha  68.54(3)
_cell_angle_beta  85.85(2)
_cell_angle_gamma  76.48(2)
_cell_volume  1925.9(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  170(2)
_exptl_crystal_density_diffrn  1.453
_diffrn_ambient_temperature  170(2)
_refine_ls_R_factor_obs  0.029
_refine_ls_wR_factor_obs  0.065
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ag1 0.16336(2) 0.23062(2) 0.214782(14) 0.01630(7) Uani d . 1 . Ag
  P1 0.20581(7) 0.40232(6) 0.22620(4) 0.01599(15) Uani d . 1 . P
  P2 0.29134(7) 0.12950(6) 0.12066(4) 0.0158(2) Uani d . 1 . P
  S1 -0.02730(7) 0.14968(6) 0.29710(5) 0.0216(2) Uani d . 1 . S
  N1 0.0062(2) -0.0756(2) 0.40368(15) 0.0190(5) Uani d . 1 . N
  N2 0.1026(3) -0.1733(2) 0.4213(2) 0.0270(6) Uani d . 1 . N
  N3 0.2033(3) -0.1463(2) 0.3726(2) 0.0288(6) Uani d . 1 . N
  N4 0.1798(2) -0.0341(2) 0.3227(2) 0.0224(5) Uani d . 1 . N
  C1 0.0877(3) 0.4686(2) 0.2925(2) 0.0181(6) Uani d . 1 . C
  C2 0.0820(3) 0.5784(2) 0.2879(2) 0.0255(7) Uani d . 1 . C
  H2 0.1407(3) 0.6209(2) 0.2489(2) 0.031 Uiso calc R 1 . H
  C3 -0.0083(3) 0.6257(3) 0.3394(2) 0.0308(7) Uani d . 1 . C
  H3 -0.0112(3) 0.7003(3) 0.3363(2) 0.037 Uiso calc R 1 . H
  C4 -0.0947(3) 0.5639(3) 0.3958(2) 0.0290(7) Uani d . 1 . C
  H4 -0.1568(3) 0.5963(3) 0.4315(2) 0.035 Uiso calc R 1 . H
  C5 -0.0907(3) 0.4554(3) 0.4003(2) 0.0255(7) Uani d . 1 . C
  H5 -0.1498(3) 0.4131(3) 0.4390(2) 0.031 Uiso calc R 1 . H
  C6 -0.0003(3) 0.4085(2) 0.3483(2) 0.0199(6) Uani d . 1 . C
  H6 0.0014(3) 0.3343(2) 0.3509(2) 0.024 Uiso calc R 1 . H
  C7 0.3745(3) 0.3802(2) 0.2692(2) 0.0174(6) Uani d . 1 . C
  C8 0.4094(3) 0.4381(2) 0.3190(2) 0.0249(6) Uani d . 1 . C
  H8 0.3432(3) 0.4952(2) 0.3313(2) 0.030 Uiso calc R 1 . H
  C9 0.5402(3) 0.4127(3) 0.3506(2) 0.0313(7) Uani d . 1 . C
  H9 0.5630(3) 0.4520(3) 0.3851(2) 0.038 Uiso calc R 1 . H
  C10 0.6379(3) 0.3306(3) 0.3325(2) 0.0313(7) Uani d . 1 . C
  H10 0.7274(3) 0.3138(3) 0.3544(2) 0.038 Uiso calc R 1 . H
  C11 0.6055(3) 0.2732(2) 0.2827(2) 0.0269(7) Uani d . 1 . C
  H11 0.6727(3) 0.2174(2) 0.2695(2) 0.032 Uiso calc R 1 . H
  C12 0.4744(3) 0.2974(2) 0.2519(2) 0.0226(6) Uani d . 1 . C
  H12 0.4520(3) 0.2568(2) 0.2184(2) 0.027 Uiso calc R 1 . H
  C13 0.2007(3) 0.5150(2) 0.1163(2) 0.0169(6) Uani d . 1 . C
  C14 0.3164(3) 0.5490(2) 0.0743(2) 0.0209(6) Uani d . 1 . C
  H14 0.4004(3) 0.5189(2) 0.1057(2) 0.025 Uiso calc R 1 . H
  C15 0.3088(3) 0.6270(2) -0.0134(2) 0.0267(7) Uani d . 1 . C
  H15 0.3879(3) 0.6495(2) -0.0417(2) 0.032 Uiso calc R 1 . H
  C16 0.1871(3) 0.6717(2) -0.0595(2) 0.0263(7) Uani d . 1 . C
  H16 0.1822(3) 0.7245(2) -0.1194(2) 0.032 Uiso calc R 1 . H
  C17 0.0722(3) 0.6391(2) -0.0178(2) 0.0275(7) Uani d . 1 . C
  H17 -0.0119(3) 0.6704(2) -0.0491(2) 0.033 Uiso calc R 1 . H
  C18 0.0786(3) 0.5611(2) 0.0694(2) 0.0228(6) Uani d . 1 . C
  H18 -0.0010(3) 0.5391(2) 0.0971(2) 0.027 Uiso calc R 1 . H
  C19 0.4672(3) 0.0773(2) 0.1575(2) 0.0182(6) Uani d . 1 . C
  C20 0.5732(3) 0.1045(2) 0.1014(2) 0.0203(6) Uani d . 1 . C
  H20 0.5561(3) 0.1491(2) 0.0396(2) 0.024 Uiso calc R 1 . H
  C21 0.7048(3) 0.0671(2) 0.1347(2) 0.0242(6) Uani d . 1 . C
  H21 0.7770(3) 0.0864(2) 0.0956(2) 0.029 Uiso calc R 1 . H
  C22 0.7311(3) 0.0019(3) 0.2245(2) 0.0270(7) Uani d . 1 . C
  H22 0.8210(3) -0.0238(3) 0.2474(2) 0.032 Uiso calc R 1 . H
  C23 0.6249(3) -0.0253(3) 0.2806(2) 0.0278(7) Uani d . 1 . C
  H23 0.6424(3) -0.0703(3) 0.3422(2) 0.033 Uiso calc R 1 . H
  C24 0.4941(3) 0.0119(2) 0.2484(2) 0.0242(6) Uani d . 1 . C
  H24 0.4221(3) -0.0069(2) 0.2879(2) 0.029 Uiso calc R 1 . H
  C25 0.2973(3) 0.2165(2) 0.0020(2) 0.0176(6) Uani d . 1 . C
  C26 0.3083(3) 0.3285(2) -0.0205(2) 0.0235(6) Uani d . 1 . C
  H26 0.3137(3) 0.3567(2) 0.0259(2) 0.028 Uiso calc R 1 . H
  C27 0.3112(3) 0.3983(3) -0.1090(2) 0.0294(7) Uani d . 1 . C
  H27 0.3204(3) 0.4736(3) -0.1231(2) 0.035 Uiso calc R 1 . H
  C28 0.3009(3) 0.3595(3) -0.1772(2) 0.0308(7) Uani d . 1 . C
  H28 0.3020(3) 0.4079(3) -0.2382(2) 0.037 Uiso calc R 1 . H
  C29 0.2887(3) 0.2487(3) -0.1556(2) 0.0312(7) Uani d . 1 . C
  H29 0.2809(3) 0.2216(3) -0.2023(2) 0.037 Uiso calc R 1 . H
  C30 0.2879(3) 0.1778(2) -0.0670(2) 0.0238(6) Uani d . 1 . C
  H30 0.2808(3) 0.1021(2) -0.0531(2) 0.029 Uiso calc R 1 . H
  C31 0.2403(3) 0.0055(2) 0.1187(2) 0.0176(6) Uani d . 1 . C
  C32 0.1047(3) 0.0110(2) 0.1104(2) 0.0236(6) Uani d . 1 . C
  H32 0.0405(3) 0.0778(2) 0.1079(2) 0.028 Uiso calc R 1 . H
  C33 0.0616(3) -0.0798(3) 0.1059(2) 0.0279(7) Uani d . 1 . C
  H33 -0.0318(3) -0.0750(3) 0.0999(2) 0.033 Uiso calc R 1 . H
  C34 0.1545(3) -0.1777(2) 0.1101(2) 0.0262(7) Uani d . 1 . C
  H34 0.1252(3) -0.2393(2) 0.1051(2) 0.031 Uiso calc R 1 . H
  C35 0.2896(3) -0.1855(2) 0.1214(2) 0.0266(7) Uani d . 1 . C
  H35 0.3532(3) -0.2535(2) 0.1263(2) 0.032 Uiso calc R 1 . H
  C36 0.3329(3) -0.0939(2) 0.1257(2) 0.0229(6) Uani d . 1 . C
  H36 0.4261(3) -0.0996(2) 0.1335(2) 0.027 Uiso calc R 1 . H
  C37 0.0551(3) 0.0103(2) 0.3422(2) 0.0181(6) Uani d . 1 . C
  C38 -0.1188(3) -0.0802(2) 0.4503(2) 0.0191(6) Uani d . 1 . C
  C39 -0.1945(3) 0.0128(3) 0.4677(2) 0.0235(6) Uani d . 1 . C
  H39 -0.1666(3) 0.0824(3) 0.4468(2) 0.028 Uiso calc R 1 . H
  C40 -0.3118(3) 0.0020(3) 0.5164(2) 0.0295(7) Uani d . 1 . C
  H40 -0.3654(3) 0.0652(3) 0.5281(2) 0.035 Uiso calc R 1 . H
  C41 -0.3516(3) -0.0993(3) 0.5479(2) 0.0351(8) Uani d . 1 . C
  H41 -0.4312(3) -0.1061(3) 0.5823(2) 0.042 Uiso calc R 1 . H
  C42 -0.2755(3) -0.1909(3) 0.5296(2) 0.0323(8) Uani d . 1 . C
  H42 -0.3036(3) -0.2605(3) 0.5509(2) 0.039 Uiso calc R 1 . H
  C43 -0.1589(3) -0.1822(2) 0.4804(2) 0.0251(7) Uani d . 1 . C
  H43 -0.1069(3) -0.2450(2) 0.4674(2) 0.030 Uiso calc R 1 . H
  O1 0.3960(3) -0.3606(2) 0.4109(3) 0.0743(10) Uani d . 1 . O
  H1 0.3374(15) -0.3033(9) 0.382(3)  0.112 Uiso calc R 1 . H
  C44 0.5171(4) -0.3296(4) 0.4120(3) 0.0610(12) Uani d . 1 . C
  H44A 0.5458(16) -0.295(2)  0.3501(3) 0.092 Uiso calc R 1 . H
  H44B 0.5859(9) -0.3967(5) 0.4441(17) 0.092 Uiso calc R 1 . H
  H44C 0.5048(9) -0.2751(19) 0.4424(18) 0.092 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ag1 0.01594(11) 0.01473(11) 0.01812(11) -0.00394(8) 0.00091(8) -0.00560(8)
  P1 0.0170(4) 0.0137(3) 0.0174(3) -0.0043(3) 0.0009(3) -0.0054(3)
  P2 0.0155(4) 0.0156(3) 0.0171(3) -0.0036(3) 0.0000(3) -0.0066(3)
  S1 0.0167(4) 0.0181(4) 0.0257(4) -0.0039(3) 0.0026(3) -0.0034(3)
  N1 0.0191(12) 0.0155(12) 0.0201(12) -0.0026(10) -0.0015(10) -0.0043(10)
  N2 0.0235(14) 0.0200(13) 0.0318(14) 0.0014(11) 0.0001(11) -0.0067(11)
  N3 0.0234(14) 0.0243(14) 0.0333(14) 0.0007(11) 0.0019(12) -0.0080(11)
  N4 0.0163(12) 0.0254(13) 0.0225(12) -0.0017(10) 0.0008(10) -0.0071(10)
  C1 0.0180(14) 0.0167(14) 0.0164(13) 0.0005(11) -0.0018(11) -0.0046(11)
  C2 0.033(2) 0.0184(15) 0.025(2) -0.0092(13) 0.0042(13) -0.0072(12)
  C3 0.035(2) 0.022(2) 0.036(2) -0.0023(14) 0.0026(15) -0.0147(14)
  C4 0.023(2) 0.038(2) 0.030(2) -0.0021(14) 0.0030(13) -0.0216(15)
  C5 0.023(2) 0.033(2) 0.0230(15) -0.0091(13) 0.0026(12) -0.0105(13)
  C6 0.0201(15) 0.0194(14) 0.0194(14) -0.0032(12) -0.0030(12) -0.0062(12)
  C7 0.0199(14) 0.0145(13) 0.0152(13) -0.0044(11) -0.0002(11) -0.0020(11)
  C8 0.026(2) 0.0217(15) 0.030(2) -0.0055(13) 0.0008(13) -0.0123(13)
  C9 0.031(2) 0.034(2) 0.038(2) -0.0119(15) -0.0024(14) -0.0205(15)
  C10 0.022(2) 0.034(2) 0.036(2) -0.0083(14) -0.0068(14) -0.0075(15)
  C11 0.019(2) 0.024(2) 0.035(2) 0.0001(13) -0.0029(13) -0.0098(13)
  C12 0.022(2) 0.0217(15) 0.0248(15) -0.0039(13) -0.0007(12) -0.0098(12)
  C13 0.0213(15) 0.0121(13) 0.0182(13) -0.0041(11) 0.0014(11) -0.0065(11)
  C14 0.021(2) 0.0186(14) 0.0213(14) -0.0042(12) -0.0014(12) -0.0054(12)
  C15 0.033(2) 0.024(2) 0.0238(15) -0.0106(14) 0.0041(13) -0.0073(13)
  C16 0.039(2) 0.021(2) 0.0178(14) -0.0096(14) -0.0002(13) -0.0042(12)
  C17 0.030(2) 0.024(2) 0.026(2) -0.0019(14) -0.0097(13) -0.0060(13)
  C18 0.021(2) 0.0225(15) 0.0263(15) -0.0060(12) -0.0005(12) -0.0097(12)
  C19 0.0186(14) 0.0165(14) 0.0228(14) -0.0031(11) -0.0010(11) -0.0112(11)
  C20 0.0207(15) 0.0176(14) 0.0219(14) -0.0056(12) 0.0025(12) -0.0058(12)
  C21 0.018(2) 0.027(2) 0.031(2) -0.0086(13) 0.0052(13) -0.0133(13)
  C22 0.021(2) 0.030(2) 0.034(2) -0.0036(13) -0.0067(13) -0.0152(14)
  C23 0.026(2) 0.035(2) 0.0206(15) -0.0066(14) -0.0043(13) -0.0077(13)
  C24 0.022(2) 0.030(2) 0.0211(14) -0.0072(13) 0.0027(12) -0.0088(13)
  C25 0.0131(13) 0.0191(14) 0.0193(13) -0.0021(11) 0.0001(11) -0.0064(11)
  C26 0.028(2) 0.0221(15) 0.0234(15) -0.0070(13) 0.0025(12) -0.0111(12)
  C27 0.032(2) 0.024(2) 0.028(2) -0.0059(14) 0.0003(14) -0.0051(13)
  C28 0.036(2) 0.029(2) 0.0199(15) -0.0056(15) -0.0012(13) -0.0005(13)
  C29 0.041(2) 0.036(2) 0.0201(15) -0.009(2) -0.0001(14) -0.0126(14)
  C30 0.026(2) 0.0211(15) 0.0251(15) -0.0049(13) -0.0005(13) -0.0090(12)
  C31 0.0202(15) 0.0185(14) 0.0152(13) -0.0075(12) 0.0015(11) -0.0059(11)
  C32 0.021(2) 0.0210(15) 0.030(2) -0.0030(12) -0.0016(13) -0.0116(13)
  C33 0.022(2) 0.031(2) 0.034(2) -0.0122(14) 0.0000(13) -0.0111(14)
  C34 0.041(2) 0.0197(15) 0.0217(15) -0.0153(14) -0.0007(13) -0.0062(12)
  C35 0.035(2) 0.0165(14) 0.028(2) -0.0046(13) 0.0024(14) -0.0083(12)
  C36 0.022(2) 0.0220(15) 0.0252(15) -0.0041(13) 0.0001(12) -0.0093(12)
  C37 0.0166(14) 0.0211(14) 0.0176(13) -0.0068(12) -0.0017(11) -0.0060(11)
  C38 0.0180(14) 0.0249(15) 0.0125(13) -0.0063(12) -0.0029(11) -0.0029(11)
  C39 0.023(2) 0.029(2) 0.0168(14) -0.0079(13) -0.0024(12) -0.0046(12)
  C40 0.020(2) 0.044(2) 0.0211(15) -0.0040(14) 0.0009(12) -0.0097(14)
  C41 0.021(2) 0.056(2) 0.0176(15) -0.013(2) 0.0031(13) 0.0007(15)
  C42 0.030(2) 0.039(2) 0.0202(15) -0.019(2) -0.0025(13) 0.0063(14)
  C43 0.030(2) 0.023(2) 0.0184(14) -0.0089(13) -0.0039(13) 0.0000(12)
  O1 0.049(2) 0.052(2) 0.127(3) 0.0134(15) -0.026(2) -0.050(2)
  C44 0.044(2) 0.065(3) 0.077(3) -0.003(2) 0.001(2) -0.034(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ag1 P1 . . 2.4503(10) yes
  Ag1 P2 . . 2.4645(10) yes
  Ag1 S1 . . 2.4909(10) yes
  P1 C7 . . 1.820(3) n
  P1 C1 . . 1.823(3) n
  P1 C13 . . 1.827(3) n
  P2 C19 . . 1.822(3) n
  P2 C31 . . 1.823(3) n
  P2 C25 . . 1.825(3) n
  S1 C37 . . 1.716(3) yes
  N1 C37 . . 1.363(3) yes
  N1 N2 . . 1.365(3) yes
  N1 C38 . . 1.432(4) yes
  N2 N3 . . 1.279(3) yes
  N3 N4 . . 1.359(3) yes
  N4 C37 . . 1.335(4) yes
  C1 C6 . . 1.386(4) n
  C1 C2 . . 1.394(4) n
  C2 C3 . . 1.381(4) n
  C3 C4 . . 1.388(4) n
  C4 C5 . . 1.383(4) n
  C5 C6 . . 1.383(4) n
  C7 C8 . . 1.392(4) n
  C7 C12 . . 1.394(4) n
  C8 C9 . . 1.383(4) n
  C9 C10 . . 1.382(4) n
  C10 C11 . . 1.376(4) n
  C11 C12 . . 1.384(4) n
  C13 C18 . . 1.390(4) n
  C13 C14 . . 1.397(4) n
  C14 C15 . . 1.394(4) n
  C15 C16 . . 1.380(4) n
  C16 C17 . . 1.382(4) n
  C17 C18 . . 1.388(4) n
  C19 C20 . . 1.381(4) n
  C19 C24 . . 1.399(4) n
  C20 C21 . . 1.389(4) n
  C21 C22 . . 1.384(4) n
  C22 C23 . . 1.382(4) n
  C23 C24 . . 1.377(4) n
  C25 C30 . . 1.388(4) n
  C25 C26 . . 1.401(4) n
  C26 C27 . . 1.377(4) n
  C27 C28 . . 1.379(4) n
  C28 C29 . . 1.391(4) n
  C29 C30 . . 1.381(4) n
  C31 C32 . . 1.381(4) n
  C31 C36 . . 1.387(4) n
  C32 C33 . . 1.384(4) n
  C33 C34 . . 1.383(4) n
  C34 C35 . . 1.379(4) n
  C35 C36 . . 1.392(4) n
  C38 C43 . . 1.388(4) n
  C38 C39 . . 1.388(4) n
  C39 C40 . . 1.386(4) n
  C40 C41 . . 1.378(5) n
  C41 C42 . . 1.381(5) n
  C42 C43 . . 1.382(4) n
  O1 C44 . . 1.390(5) n