#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011016.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_2011016
loop_
_publ_author_name
'Razak, Ibrahim Abdul'
'Shanmuga Sundara Raj, S.'
'Fun, Hoong-Kun'
'Jian, Fangfang'
'Bei, Fengli'
'Yang, Xujie'
'Lu, Lude'
'Wang, Xin'
_publ_section_title
;
(Piperidine-1-carbodithioato-S,S')bis(triphenylphosphine-P)gold(I)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              666
_journal_page_last               667
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Au (C6 H10 N S2) (C18 H15 P)2]'
_chemical_formula_sum            'C42 H40 Au N P2 S2'
_chemical_formula_weight         881.78
_chemical_melting_point          424
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.2070(10)
_cell_angle_beta                 80.992(2)
_cell_angle_gamma                76.834(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1318(2)
_cell_length_b                   13.2019(2)
_cell_length_c                   14.9565(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1887.71(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.551
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '424 K' was changed to '424' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Au1 -.13760(4) .22377(3) .27471(3) .03261(15) Uani d . 1 . . Au
S1 -.1394(2) .3194(2) .08367(19) .0449(7) Uani d . 1 . . S
S2 .0852(2) .2814(2) .19883(18) .0425(7) Uani d . 1 . . S
P1 -.2721(2) .34304(17) .36300(17) .0267(6) Uani d . 1 . . P
P2 -.1550(2) .05213(18) .26538(18) .0307(6) Uani d . 1 . . P
N1 .1073(8) .3634(6) .0195(6) .043(2) Uani d . 1 . . N
C1 -.2216(9) .4648(7) .3662(7) .033(2) Uani d . 1 . . C
C2 -.0846(9) .4663(8) .3713(7) .043(3) Uani d . 1 . . C
H2A -.0180 .4059 .3655 .052 Uiso calc R 1 . . H
C3 -.0469(11) .5552(8) .3847(8) .052(3) Uani d . 1 . . C
H3A .0439 .5533 .3901 .063 Uiso calc R 1 . . H
C4 -.1414(11) .6461(8) .3900(7) .045(3) Uani d . 1 . . C
H4A -.1157 .7055 .4001 .054 Uiso calc R 1 . . H
C5 -.2759(10) .6492(7) .3803(7) .043(3) Uani d . 1 . . C
H5A -.3395 .7123 .3807 .052 Uiso calc R 1 . . H
C6 -.3169(10) .5603(7) .3701(7) .039(3) Uani d . 1 . . C
H6A -.4084 .5633 .3657 .047 Uiso calc R 1 . . H
C7 -.3012(9) .2864(7) .4846(6) .030(2) Uani d . 1 . . C
C8 -.3052(10) .3389(8) .5542(7) .048(3) Uani d . 1 . . C
H8A -.2964 .4094 .5388 .057 Uiso calc R 1 . . H
C9 -.3219(11) .2922(10) .6471(8) .059(3) Uani d . 1 . . C
H9A -.3203 .3291 .6931 .071 Uiso calc R 1 . . H
C10 -.3409(11) .1885(9) .6683(8) .056(3) Uani d . 1 . . C
H10A -.3539 .1556 .7298 .067 Uiso calc R 1 . . H
C11 -.3409(10) .1330(8) .6005(8) .048(3) Uani d . 1 . . C
H11A -.3561 .0640 .6158 .058 Uiso calc R 1 . . H
C12 -.3180(9) .1813(7) .5098(8) .042(3) Uani d . 1 . . C
H12A -.3136 .1429 .4638 .051 Uiso calc R 1 . . H
C13 -.4412(9) .3875(7) .3239(7) .035(2) Uani d . 1 . . C
C14 -.4507(10) .4274(8) .2306(8) .046(3) Uani d . 1 . . C
H14A -.3711 .4306 .1905 .055 Uiso calc R 1 . . H
C15 -.5750(12) .4625(8) .1957(9) .060(3) Uani d . 1 . . C
H15A -.5796 .4940 .1339 .072 Uiso calc R 1 . . H
C16 -.6944(11) .4500(8) .2551(9) .054(3) Uani d . 1 . . C
H16A -.7785 .4682 .2320 .065 Uiso calc R 1 . . H
C17 -.6861(10) .4104(9) .3483(9) .057(3) Uani d . 1 . . C
H17A -.7657 .4044 .3877 .069 Uiso calc R 1 . . H
C18 -.5616(9) .3793(7) .3840(8) .045(3) Uani d . 1 . . C
H18A -.5577 .3535 .4469 .053 Uiso calc R 1 . . H
C19 -.0199(9) -.0234(7) .1940(7) .031(2) Uani d . 1 . . C
C20 .0134(10) -.1334(8) .2122(8) .048(3) Uani d . 1 . . C
H20A -.0313 -.1720 .2628 .058 Uiso calc R 1 . . H
C21 .1131(12) -.1849(10) .1547(10) .065(4) Uani d . 1 . . C
H21A .1357 -.2586 .1659 .078 Uiso calc R 1 . . H
C22 .1790(11) -.1263(11) .0806(10) .065(4) Uani d . 1 . . C
H22A .2454 -.1611 .0413 .078 Uiso calc R 1 . . H
C23 .1485(12) -.0179(10) .0636(9) .071(4) Uani d . 1 . . C
H23A .1929 .0213 .0131 .085 Uiso calc R 1 . . H
C24 .0523(11) .0308(9) .1221(8) .054(3) Uani d . 1 . . C
H24A .0345 .1045 .1128 .065 Uiso calc R 1 . . H
C25 -.3127(9) .0574(7) .2182(6) .033(2) Uani d . 1 . . C
C26 -.3312(10) -.0203(8) .1768(7) .045(3) Uani d . 1 . . C
H26A -.2588 -.0764 .1688 .054 Uiso calc R 1 . . H
C27 -.4557(11) -.0179(9) .1462(8) .057(3) Uani d . 1 . . C
H27A -.4655 -.0701 .1164 .068 Uiso calc R 1 . . H
C28 -.5632(10) .0636(9) .1611(8) .052(3) Uani d . 1 . . C
H28A -.6468 .0660 .1416 .062 Uiso calc R 1 . . H
C29 -.5490(11) .1445(10) .2060(9) .063(4) Uani d . 1 . . C
H29A -.6222 .1990 .2169 .075 Uiso calc R 1 . . H
C30 -.4245(10) .1394(8) .2325(8) .052(3) Uani d . 1 . . C
H30A -.4132 .1922 .2610 .062 Uiso calc R 1 . . H
C31 -.1719(9) -.0361(7) .3770(7) .034(2) Uani d . 1 . . C
C32 -.0584(10) -.0730(7) .4290(7) .041(3) Uani d . 1 . . C
H32A .0257 -.0569 .4030 .049 Uiso calc R 1 . . H
C33 -.0699(12) -.1305(8) .5149(8) .052(3) Uani d . 1 . . C
H33A .0068 -.1539 .5467 .063 Uiso calc R 1 . . H
C34 -.1912(13) -.1558(8) .5571(8) .059(3) Uani d . 1 . . C
H34A -.1972 -.1953 .6168 .071 Uiso calc R 1 . . H
C35 -.3054(11) -.1214(8) .5092(8) .051(3) Uani d . 1 . . C
H35A -.3887 -.1375 .5374 .062 Uiso calc R 1 . . H
C36 -.2957(9) -.0626(7) .4187(7) .037(2) Uani d . 1 . . C
H36A -.3720 -.0414 .3865 .044 Uiso calc R 1 . . H
C37 .0262(9) .3252(7) .0946(7) .038(2) Uani d . 1 . . C
C38 .2484(10) .3673(9) .0253(8) .056(3) Uani d . 1 . . C
H38A .2677 .3452 .0890 .067 Uiso calc R 1 . . H
H38B .2620 .4395 .0038 .067 Uiso calc R 1 . . H
C39 .3462(12) .2946(10) -.0335(8) .068(4) Uani d . 1 . . C
H39A .4383 .3050 -.0350 .081 Uiso calc R 1 . . H
H39B .3441 .2213 -.0050 .081 Uiso calc R 1 . . H
C40 .3105(12) .3150(9) -.1311(8) .064(3) Uani d . 1 . . C
H40A .3648 .2597 -.1623 .077 Uiso calc R 1 . . H
H40B .3319 .3823 -.1643 .077 Uiso calc R 1 . . H
C41 .1591(12) .3174(9) -.1318(8) .059(3) Uani d . 1 . . C
H41A .1365 .3393 -.1948 .071 Uiso calc R 1 . . H
H41B .1415 .2465 -.1086 .071 Uiso calc R 1 . . H
C42 .0698(11) .3913(9) -.0745(7) .057(3) Uani d . 1 . . C
H42A .0794 .4635 -.1013 .069 Uiso calc R 1 . . H
H42B -.0248 .3871 -.0735 .069 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
Au1 .0324(2) .0319(2) .0336(2) -.00318(14) -.00047(16) -.01220(17)
S1 .0414(14) .0526(16) .0403(17) -.0077(12) -.0101(13) -.0061(14)
S2 .0349(13) .0634(17) .0300(15) -.0151(12) -.0032(12) -.0057(14)
P1 .0278(12) .0258(12) .0280(15) -.0019(10) -.0006(11) -.0135(11)
P2 .0285(12) .0290(13) .0362(16) -.0033(10) -.0013(12) -.0138(12)
N1 .052(5) .053(5) .030(5) -.020(4) .002(5) -.010(4)
C1 .036(5) .041(6) .026(6) -.015(4) -.001(5) -.011(5)
C2 .038(6) .047(6) .051(7) -.005(5) -.009(5) -.023(6)
C3 .046(6) .047(7) .073(9) -.018(5) -.010(6) -.022(6)
C4 .067(7) .033(6) .046(7) -.025(5) -.002(6) -.019(5)
C5 .057(7) .027(5) .046(7) -.009(5) .003(6) -.013(5)
C6 .038(5) .038(6) .038(7) .002(5) .002(5) -.017(5)
C7 .036(5) .028(5) .027(6) -.003(4) -.008(5) -.009(5)
C8 .060(7) .038(6) .042(7) -.005(5) .001(6) -.011(6)
C9 .075(8) .065(8) .038(8) -.007(7) -.013(7) -.013(7)
C10 .060(7) .060(8) .035(7) -.011(6) .003(6) .009(6)
C11 .061(7) .028(5) .055(8) -.015(5) .012(6) -.012(6)
C12 .051(6) .034(6) .043(7) -.010(5) .002(6) -.013(5)
C13 .032(5) .030(5) .040(7) -.004(4) .000(5) -.008(5)
C14 .043(6) .049(6) .043(7) .000(5) -.002(6) -.014(6)
C15 .074(8) .048(7) .059(9) .014(6) -.033(8) -.022(6)
C16 .040(6) .051(7) .072(10) .009(5) -.021(7) -.023(7)
C17 .030(6) .067(8) .077(10) -.010(5) .006(6) -.026(7)
C18 .046(6) .043(6) .046(7) -.007(5) -.009(6) -.011(5)
C19 .030(5) .045(6) .027(6) -.018(4) .000(5) -.018(5)
C20 .058(7) .037(6) .046(7) .005(5) -.001(6) -.018(6)
C21 .064(8) .057(8) .072(10) .011(6) -.008(8) -.035(7)
C22 .039(6) .088(10) .081(10) .006(7) -.001(7) -.065(9)
C23 .068(8) .078(9) .055(9) -.012(7) .035(7) -.023(7)
C24 .059(7) .050(7) .045(7) -.007(6) .022(6) -.018(6)
C25 .039(5) .033(5) .021(5) -.007(4) .003(5) .000(5)
C26 .049(6) .040(6) .054(8) -.001(5) -.018(6) -.026(6)
C27 .058(7) .069(8) .060(9) -.023(6) -.017(7) -.027(7)
C28 .040(6) .059(7) .062(8) -.004(5) -.022(6) -.019(7)
C29 .048(7) .064(8) .078(10) .005(6) -.027(7) -.020(7)
C30 .052(7) .050(7) .059(8) -.002(5) -.025(6) -.019(6)
C31 .042(5) .022(5) .040(6) .000(4) -.009(5) -.017(5)
C32 .042(6) .040(6) .043(7) -.007(5) -.006(5) -.012(5)
C33 .064(7) .052(7) .048(8) -.015(6) -.025(7) -.007(6)
C34 .087(9) .045(7) .045(8) -.011(6) -.036(8) .011(6)
C35 .061(7) .040(6) .053(8) -.022(6) .013(6) -.011(6)
C36 .037(5) .029(5) .044(7) -.012(4) -.007(5) .001(5)
C37 .034(5) .042(6) .038(7) .001(5) -.001(5) -.018(5)
C38 .047(6) .081(8) .047(8) -.032(6) .003(6) -.011(7)
C39 .062(7) .083(9) .048(8) -.012(7) .010(7) -.006(7)
C40 .081(9) .059(8) .043(8) -.004(7) .011(7) -.012(6)
C41 .091(9) .058(7) .031(7) -.014(7) -.007(7) -.015(6)
C42 .067(7) .064(8) .031(7) -.002(6) -.003(6) -.003(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 . 2.336(2) yes
Au1 P2 . 2.348(2) yes
Au1 S2 . 2.561(2) yes
Au1 S1 . 2.858(3) yes
S1 C37 . 1.731(9) yes
S2 C37 . 1.690(10) yes
P1 C1 . 1.807(9) ?
P1 C7 . 1.812(10) ?
P1 C13 . 1.824(9) ?
P2 C31 . 1.820(10) ?
P2 C25 . 1.827(10) ?
P2 C19 . 1.844(9) ?
N1 C37 . 1.357(12) yes
N1 C38 . 1.459(12) ?
N1 C42 . 1.460(13) ?
C1 C2 . 1.407(12) ?
C1 C6 . 1.409(12) ?
C2 C3 . 1.377(13) ?
C2 H2A . .9300 ?
C3 C4 . 1.363(13) ?
C3 H3A . .9300 ?
C4 C5 . 1.383(14) ?
C4 H4A . .9300 ?
C5 C6 . 1.377(13) ?
C5 H5A . .9300 ?
C6 H6A . .9300 ?
C7 C8 . 1.364(13) ?
C7 C12 . 1.398(12) ?
C8 C9 . 1.390(15) ?
C8 H8A . .9300 ?
C9 C10 . 1.387(15) ?
C9 H9A . .9300 ?
C10 C11 . 1.377(15) ?
C10 H10A . .9300 ?
C11 C12 . 1.373(14) ?
C11 H11A . .9300 ?
C12 H12A . .9300 ?
C13 C14 . 1.389(14) ?
C13 C18 . 1.408(13) ?
C14 C15 . 1.380(14) ?
C14 H14A . .9300 ?
C15 C16 . 1.402(15) ?
C15 H15A . .9300 ?
C16 C17 . 1.385(16) ?
C16 H16A . .9300 ?
C17 C18 . 1.387(14) ?
C17 H17A . .9300 ?
C18 H18A . .9300 ?
C19 C24 . 1.363(13) ?
C19 C20 . 1.388(13) ?
C20 C21 . 1.377(14) ?
C20 H20A . .9300 ?
C21 C22 . 1.378(16) ?
C21 H21A . .9300 ?
C22 C23 . 1.368(16) ?
C22 H22A . .9300 ?
C23 C24 . 1.351(14) ?
C23 H23A . .9300 ?
C24 H24A . .9300 ?
C25 C26 . 1.370(13) ?
C25 C30 . 1.402(13) ?
C26 C27 . 1.400(14) ?
C26 H26A . .9300 ?
C27 C28 . 1.375(14) ?
C27 H27A . .9300 ?
C28 C29 . 1.425(15) ?
C28 H28A . .9300 ?
C29 C30 . 1.363(14) ?
C29 H29A . .9300 ?
C30 H30A . .9300 ?
C31 C36 . 1.394(12) ?
C31 C32 . 1.423(13) ?
C32 C33 . 1.343(14) ?
C32 H32A . .9300 ?
C33 C34 . 1.367(15) ?
C33 H33A . .9300 ?
C34 C35 . 1.390(15) ?
C34 H34A . .9300 ?
C35 C36 . 1.406(14) ?
C35 H35A . .9300 ?
C36 H36A . .9300 ?
C38 C39 . 1.531(15) ?
C38 H38A . .9700 ?
C38 H38B . .9700 ?
C39 C40 . 1.510(16) ?
C39 H39A . .9700 ?
C39 H39B . .9700 ?
C40 C41 . 1.528(15) ?
C40 H40A . .9700 ?
C40 H40B . .9700 ?
C41 C42 . 1.493(14) ?
C41 H41A . .9700 ?
C41 H41B . .9700 ?
C42 H42A . .9700 ?
C42 H42B . .9700 ?