#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200783.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_2200783
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m566
_journal_page_last  m567
_publ_section_title
;
Bis(dithioacetato-S~2~)bis(triphenylphosphine-P)copper(I).1.5
toluene
;
loop_
_publ_author_name
  'Theivanayagam C Deivaraj'
  'Jagadese J. Vittal'
_chemical_formula_sum  'C48.50 H45 Cu P2 S2'
_chemical_formula_weight  817.44
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  10.8877(2)
_cell_length_b  24.1232(4)
_cell_length_c  16.7066(2)
_cell_angle_alpha  90.00
_cell_angle_beta  95.7720(10)
_cell_angle_gamma  90.00
_cell_volume  4365.68(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.244
_diffrn_ambient_temperature  293(2)
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
  Cu1  .67925(4)  .14402(2)  .36598(3)  .05879(16) Uani d . 1 . . Cu
  S1  .88836(11)  .17352(5)  .34836(8)  .0777(3) Uani d . 1 . . S
  S2  .78883(11)  .06501(5)  .31368(7)  .0726(3) Uani d . 1 . . S
  C1  .9054(4)  .10953(18)  .3174(3)  .0680(11) Uani d . 1 . . C
  C2 1.0295(5)  .0914(2)  .2910(4)  .1061(19) Uani d . 1 . . C
  H21 1.0250  .0532  .2750  .159 Uiso calc R 1 . . H
  H22 1.0927  .0959  .3349  .159 Uiso calc R 1 . . H
  H23 1.0488  .1138  .2464  .159 Uiso calc R 1 . . H
  P1  .64461(9)  .14692(4)  .49713(6)  .0520(2) Uani d . 1 . . P
  P2  .52655(9)  .16769(4)  .27037(6)  .0530(2) Uani d . 1 . . P
  C1A  .6281(3)  .21737(16)  .5358(2)  .0552(9) Uani d . 1 . . C
  C2A  .5507(4)  .23109(19)  .5945(3)  .0689(11) Uani d . 1 . . C
  H2A  .5051  .2036  .6170  .083 Uiso calc R 1 . . H
  C3A  .5417(4)  .2857(2)  .6192(3)  .0773(13) Uani d . 1 . . C
  H3A  .4904  .2946  .6586  .093 Uiso calc R 1 . . H
  C4A  .6074(5)  .3265(2)  .5865(3)  .0831(14) Uani d . 1 . . C
  H4A  .5992  .3630  .6027  .100 Uiso calc R 1 . . H
  C5A  .6854(5)  .3138(2)  .5297(3)  .0804(13) Uani d . 1 . . C
  H5A  .7308  .3416  .5079  .096 Uiso calc R 1 . . H
  C6A  .6967(4)  .25931(17)  .5047(2)  .0648(10) Uani d . 1 . . C
  H6A  .7507  .2508  .4668  .078 Uiso calc R 1 . . H
  C1B  .7659(3)  .11632(16)  .5675(2)  .0554(9) Uani d . 1 . . C
  C2B  .7861(5)  .13114(19)  .6478(3)  .0760(12) Uani d . 1 . . C
  H2B  .7360  .1575  .6688  .091 Uiso calc R 1 . . H
  C3B  .8814(5)  .1065(2)  .6971(3)  .0928(16) Uani d . 1 . . C
  H3BA  .8951  .1170  .7508  .111 Uiso calc R 1 . . H
  C4B  .9550(5)  .0673(2)  .6679(3)  .0851(14) Uani d . 1 . . C
  H4B 1.0186  .0512  .7014  .102 Uiso calc R 1 . . H
  C5B  .9353(4)  .0518(2)  .5899(3)  .0862(14) Uani d . 1 . . C
  H5B  .9840  .0243  .5702  .103 Uiso calc R 1 . . H
  C6B  .8430(4)  .0766(2)  .5395(3)  .0717(11) Uani d . 1 . . C
  H6B  .8322  .0664  .4855  .086 Uiso calc R 1 . . H
  C1C  .5024(4)  .11279(17)  .5204(2)  .0611(10) Uani d . 1 . . C
  C2C  .3893(4)  .1343(2)  .4907(3)  .0706(11) Uani d . 1 . . C
  H2C  .3866  .1671  .4614  .085 Uiso calc R 1 . . H
  C3C  .2801(4)  .1080(2)  .5036(3)  .0884(15) Uani d . 1 . . C
  H3C  .2047  .1233  .4836  .106 Uiso calc R 1 . . H
  C4C  .2839(6)  .0592(3)  .5462(5)  .124(2) Uani d . 1 . . C
  H4C  .2110  .0414  .5556  .148 Uiso calc R 1 . . H
  C5C  .3936(6)  .0372(3)  .5742(6)  .157(4) Uani d . 1 . . C
  H5C  .3957  .0038  .6020  .188 Uiso calc R 1 . . H
  C6C  .5035(5)  .0635(2)  .5621(4)  .113(2) Uani d . 1 . . C
  H6C  .5783  .0478  .5823  .135 Uiso calc R 1 . . H
  C1D  .4325(3)  .10820(16)  .2346(2)  .0570(9) Uani d . 1 . . C
  C2D  .3975(4)  .07056(19)  .2909(3)  .0753(12) Uani d . 1 . . C
  H2D  .4245  .0756  .3450  .090 Uiso calc R 1 . . H
  C3D  .3231(5)  .0258(2)  .2679(3)  .0892(15) Uani d . 1 . . C
  H3D  .2993  .0014  .3066  .107 Uiso calc R 1 . . H
  C4D  .2844(5)  .0170(2)  .1885(4)  .0897(15) Uani d . 1 . . C
  H4D  .2353  -.0135  .1730  .108 Uiso calc R 1 . . H
  C5D  .3185(5)  .0536(2)  .1321(3)  .0928(16) Uani d . 1 . . C
  H5D  .2920  .0479  .0780  .111 Uiso calc R 1 . . H
  C6D  .3925(4)  .0992(2)  .1547(3)  .0768(12) Uani d . 1 . . C
  H6D  .4150  .1237  .1157  .092 Uiso calc R 1 . . H
  C1E  .4142(3)  .21731(16)  .3033(2)  .0517(8) Uani d . 1 . . C
  C2E  .2873(4)  .21296(18)  .2857(2)  .0657(10) Uani d . 1 . . C
  H2E  .2541  .1831  .2557  .079 Uiso calc R 1 . . H
  C3E  .2097(4)  .2529(2)  .3126(3)  .0798(13) Uani d . 1 . . C
  H3E  .1248  .2499  .3001  .096 Uiso calc R 1 . . H
  C4E  .2575(5)  .2965(2)  .3574(3)  .0802(13) Uani d . 1 . . C
  H4E  .2049  .3231  .3755  .096 Uiso calc R 1 . . H
  C5E  .3827(5)  .30139(19)  .3758(3)  .0779(12) Uani d . 1 . . C
  H5E  .4148  .3312  .4064  .093 Uiso calc R 1 . . H
  C6E  .4610(4)  .26203(17)  .3492(2)  .0658(10) Uani d . 1 . . C
  H6E  .5458  .2654  .3620  .079 Uiso calc R 1 . . H
  C1F  .5693(3)  .20039(16)  .1783(2)  .0553(9) Uani d . 1 . . C
  C2F  .6755(4)  .1819(2)  .1463(2)  .0739(12) Uani d . 1 . . C
  H2F  .7228  .1536  .1717  .089 Uiso calc R 1 . . H
  C3F  .7104(4)  .2058(2)  .0763(3)  .0842(15) Uani d . 1 . . C
  H3F  .7804  .1929  .0546  .101 Uiso calc R 1 . . H
  C4F  .6431(5)  .2481(2)  .0390(3)  .0840(14) Uani d . 1 . . C
  H4F  .6680  .2641  -.0073  .101 Uiso calc R 1 . . H
  C5F  .5388(5)  .2667(2)  .0701(3)  .0845(14) Uani d . 1 . . C
  H5F  .4927  .2953  .0448  .101 Uiso calc R 1 . . H
  C6F  .5019(4)  .24256(18)  .1397(2)  .0712(11) Uani d . 1 . . C
  H6F  .4308  .2552  .1604  .085 Uiso calc R 1 . . H
  C1S  .7727(10)  .3258(4)  .2430(6)  .1393(14) Uiso d PD  .70 A 1 C
  H1SA  .7862  .2879  .2591  .209 Uiso calc PR  .70 A 1 H
  H1SB  .8033  .3317  .1918  .209 Uiso calc PR  .70 A 1 H
  H1SC  .6859  .3338  .2389  .209 Uiso calc PR  .70 A 1 H
  C2S  .8401(7)  .3637(3)  .3051(4)  .1393(14) Uiso d PGD  .70 A 1 C
  C3S  .9102(8)  .3398(2)  .3702(5)  .1393(14) Uiso d PGD  .70 A 1 C
  H3SA  .9135  .3014  .3754  .167 Uiso calc PR  .70 A 1 H
  C4S  .9754(7)  .3732(3)  .4275(4)  .1393(14) Uiso d PG  .70 A 1 C
  H4SA 1.0222  .3571  .4711  .167 Uiso calc PR  .70 A 1 H
  C5S  .9705(6)  .4305(3)  .4197(4)  .1393(14) Uiso d PG  .70 A 1 C
  H5SA 1.0141  .4529  .4580  .167 Uiso calc PR  .70 A 1 H
  C6S  .9004(7)  .4545(2)  .3546(5)  .1393(14) Uiso d PG  .70 A 1 C
  H6SA  .8971  .4928  .3494  .167 Uiso calc PR  .70 A 1 H
  C7S  .8352(6)  .4211(3)  .2973(4)  .1393(14) Uiso d PGD  .70 A 1 C
  H7SA  .7883  .4371  .2537  .167 Uiso calc PR  .70 A 1 H
  C1T 1.019(2)  .4076(9)  .4483(10)  .137(3) Uiso d PD  .30 B 2 C
  H1TA 1.0388  .3766  .4834  .205 Uiso calc PR  .30 B 2 H
  H1TB  .9754  .4350  .4760  .205 Uiso calc PR  .30 B 2 H
  H1TC 1.0940  .4234  .4326  .205 Uiso calc PR  .30 B 2 H
  C2T  .9389(15)  .3881(6)  .3740(8)  .137(3) Uiso d PGD  .30 B 2 C
  C3T  .9044(17)  .3328(5)  .3661(9)  .137(3) Uiso d PGD  .30 B 2 C
  H3TA  .9287  .3078  .4070  .164 Uiso calc PR  .30 B 2 H
  C4T  .8335(16)  .3148(5)  .2971(10)  .137(3) Uiso d PG  .30 B 2 C
  H4TA  .8104  .2778  .2919  .164 Uiso calc PR  .30 B 2 H
  C5T  .7972(14)  .3522(7)  .2360(8)  .137(3) Uiso d PG  .30 B 2 C
  H5TA  .7498  .3402  .1898  .164 Uiso calc PR  .30 B 2 H
  C6T  .8318(15)  .4076(7)  .2439(8)  .137(3) Uiso d PG  .30 B 2 C
  H6TA  .8075  .4326  .2030  .164 Uiso calc PR  .30 B 2 H
  C7T  .9026(15)  .4255(5)  .3129(9)  .137(3) Uiso d PGD  .30 B 2 C
  H7TA  .9257  .4626  .3181  .164 Uiso calc PR  .30 B 2 H
  C1R  -.158(2)  .0607(13)  .023(2)  .145(5) Uiso d PD  .25 C -3 C
  H1RA  -.1916  .0417  .0667  .217 Uiso calc PR  .25 C -3 H
  H1RB  -.2207  .0641  -.0213  .217 Uiso calc PR  .25 C -3 H
  H1RC  -.1307  .0969  .0407  .217 Uiso calc PR  .25 C -3 H
  C2R  -.049(2)  .0276(9)  -.0031(14)  .145(5) Uiso d PGD  .25 C -3 C
  C3R  -.009(2)  -.0200(11)  .0387(14)  .145(5) Uiso d PGD  .25 C -3 C
  H3RA  -.0485  -.0316  .0826  .174 Uiso calc PR  .25 C -3 H
  C4R  .090(2)  -.0501(9)  .0149(17)  .145(5) Uiso d PG  .25 C -3 C
  H4RA  .1165  -.0819  .0428  .174 Uiso calc PR  .25 C -3 H
  C5R  .1489(19)  -.0327(11)  -.0507(16)  .145(5) Uiso d PG  .25 C -3 C
  H5RA  .2150  -.0528  -.0666  .174 Uiso calc PR  .25 C -3 H
  C6R  .109(2)  .0149(12)  -.0924(13)  .145(5) Uiso d PG  .25 C -3 C
  H6RA  .1485  .0266  -.1363  .174 Uiso calc PR  .25 C -3 H
  C7R  .010(2)  .0451(9)  -.0686(14)  .145(5) Uiso d PGD  .25 C -3 C
  H7RA  -.0165  .0769  -.0966  .174 Uiso calc PR  .25 C -3 H
  C1O  -.150(2)  .0276(13)  .0851(18)  .142(4) Uiso d PD  .25 D -4 C
  H1OA  -.1847  .0633  .0714  .213 Uiso calc PR  .25 D -4 H
  H1OB  -.1111  .0283  .1393  .213 Uiso calc PR  .25 D -4 H
  H1OC  -.2140  .0001  .0806  .213 Uiso calc PR  .25 D -4 H
  C2O  -.053(2)  .0131(9)  .0276(14)  .142(4) Uiso d PGD  .25 D -4 C
  C3O  -.025(2)  .0517(8)  -.0294(15)  .142(4) Uiso d PGD  .25 D -4 C
  H3OA  -.0628  .0863  -.0318  .170 Uiso calc PR  .25 D -4 H
  C4O  .061(3)  .0387(9)  -.0828(14)  .142(4) Uiso d PG  .25 D -4 C
  H4OA  .0801  .0645  -.1210  .170 Uiso calc PR  .25 D -4 H
  C5O  .118(2)  -.0130(10)  -.0793(14)  .142(4) Uiso d PG  .25 D -4 C
  H5OA  .1751  -.0217  -.1150  .170 Uiso calc PR  .25 D -4 H
  C6O  .089(2)  -.0516(8)  -.0223(14)  .142(4) Uiso d PG  .25 D -4 C
  H6OA  .1271  -.0861  -.0199  .170 Uiso calc PR  .25 D -4 H
  C7O  .003(3)  -.0385(9)  .0311(14)  .142(4) Uiso d PGD  .25 D -4 C
  H7OA  -.0158  -.0644  .0693  .170 Uiso calc PR  .25 D -4 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
  Cu1  .0458(3)  .0765(3)  .0542(3)  .0054(2)  .00569(19)  .0027(2)
  S1  .0619(7)  .0756(7)  .0976(9)  -.0104(5)  .0174(6)  -.0055(6)
  S2  .0716(7)  .0662(7)  .0816(7)  -.0006(5)  .0151(6)  -.0050(6)
  C1  .061(2)  .075(3)  .070(3)  .010(2)  .016(2)  .015(2)
  C2  .071(3)  .106(4)  .148(5)  .016(3)  .044(3)  .017(4)
  P1  .0446(5)  .0592(6)  .0523(5)  -.0019(4)  .0056(4)  .0014(4)
  P2  .0459(5)  .0650(6)  .0480(5)  .0016(4)  .0036(4)  .0003(4)
  C1A  .046(2)  .064(2)  .054(2)  .0000(17)  -.0019(16)  -.0001(18)
  C2A  .060(2)  .079(3)  .068(3)  -.003(2)  .006(2)  -.009(2)
  C3A  .065(3)  .089(3)  .077(3)  .006(2)  .004(2)  -.022(3)
  C4A  .080(3)  .069(3)  .096(4)  .006(3)  -.011(3)  -.019(3)
  C5A  .086(3)  .067(3)  .085(3)  -.015(2)  -.002(3)  .001(2)
  C6A  .058(2)  .068(3)  .067(3)  -.009(2)  .0021(19)  .000(2)
  C1B  .053(2)  .056(2)  .057(2)  -.0054(17)  .0033(17)  .0056(18)
  C2B  .092(3)  .068(3)  .065(3)  .014(2)  -.007(2)  -.004(2)
  C3B  .119(4)  .086(4)  .067(3)  .006(3)  -.026(3)  -.005(3)
  C4B  .079(3)  .082(3)  .089(3)  .006(3)  -.019(3)  .010(3)
  C5B  .069(3)  .105(4)  .085(3)  .024(3)  .006(2)  .009(3)
  C6B  .065(3)  .092(3)  .058(2)  .013(2)  .0032(19)  .001(2)
  C1C  .058(2)  .063(2)  .065(2)  -.0068(19)  .0160(19)  -.0052(19)
  C2C  .056(2)  .086(3)  .071(3)  -.013(2)  .007(2)  -.001(2)
  C3C  .056(3)  .102(4)  .110(4)  -.011(3)  .019(3)  -.018(3)
  C4C  .074(4)  .088(4)  .219(8)  -.024(3)  .063(4)  -.010(4)
  C5C  .090(5)  .093(5)  .299(11)  -.005(4)  .073(6)  .061(6)
  C6C  .067(3)  .086(4)  .191(6)  .004(3)  .039(4)  .045(4)
  C1D  .049(2)  .060(2)  .061(2)  .0045(17)  .0029(17)  -.0013(18)
  C2D  .081(3)  .074(3)  .071(3)  -.008(2)  .006(2)  .004(2)
  C3D  .089(4)  .079(3)  .100(4)  -.015(3)  .014(3)  .011(3)
  C4D  .086(3)  .065(3)  .114(4)  -.009(3)  -.009(3)  -.010(3)
  C5D  .104(4)  .084(4)  .085(3)  -.007(3)  -.021(3)  -.012(3)
  C6D  .087(3)  .073(3)  .068(3)  -.009(2)  -.007(2)  -.002(2)
  C1E  .052(2)  .061(2)  .0426(18)  .0002(17)  .0069(15)  .0037(16)
  C2E  .052(2)  .080(3)  .066(2)  -.001(2)  .0114(19)  -.005(2)
  C3E  .056(3)  .106(4)  .079(3)  .010(2)  .018(2)  -.003(3)
  C4E  .090(4)  .086(3)  .069(3)  .023(3)  .030(3)  .002(2)
  C5E  .094(4)  .070(3)  .071(3)  .004(3)  .011(2)  -.008(2)
  C6E  .068(3)  .069(3)  .059(2)  .003(2)  .0013(19)  .001(2)
  C1F  .051(2)  .067(2)  .0475(19)  -.0066(18)  .0049(16)  -.0016(17)
  C2F  .057(2)  .109(4)  .056(2)  .009(2)  .0073(19)  -.002(2)
  C3F  .061(3)  .133(5)  .062(3)  -.006(3)  .022(2)  -.011(3)
  C4F  .100(4)  .094(4)  .062(3)  -.022(3)  .025(3)  .000(3)
  C5F  .105(4)  .081(3)  .070(3)  .003(3)  .022(3)  .013(2)
  C6F  .078(3)  .076(3)  .062(2)  .006(2)  .023(2)  .012(2)
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
  Cu1 P2 . 2.2600(10) y
  Cu1 P1 . 2.2614(10) y
  Cu1 S1 . 2.4314(12) y
  Cu1 S2 . 2.4556(12) y
  S1 C1 . 1.645(5) y
  S2 C1 . 1.659(5) y
  C1 C2 . 1.527(6) y
  P1 C1C . 1.830(4) ?
  P1 C1B . 1.833(4) ?
  P1 C1A . 1.834(4) ?
  P2 C1D . 1.828(4) ?
  P2 C1F . 1.829(4) ?
  P2 C1E . 1.835(4) ?
  C1A C6A . 1.389(5) ?
  C1A C2A . 1.395(5) ?
  C2A C3A . 1.387(6) ?
  C3A C4A . 1.362(7) ?
  C4A C5A . 1.370(7) ?
  C5A C6A . 1.388(6) ?
  C1B C2B . 1.384(5) ?
  C1B C6B . 1.386(6) ?
  C2B C3B . 1.392(6) ?
  C3B C4B . 1.361(7) ?
  C4B C5B . 1.352(7) ?
  C5B C6B . 1.381(6) ?
  C1C C6C . 1.378(6) ?
  C1C C2C . 1.381(6) ?
  C2C C3C . 1.384(6) ?
  C3C C4C . 1.374(8) ?
  C4C C5C . 1.348(9) ?
  C5C C6C . 1.387(7) ?
  C1D C6D . 1.380(6) ?
  C1D C2D . 1.388(6) ?
  C2D C3D . 1.381(6) ?
  C3D C4D . 1.367(7) ?
  C4D C5D . 1.369(7) ?
  C5D C6D . 1.394(7) ?
  C1E C2E . 1.387(5) ?
  C1E C6E . 1.391(5) ?
  C2E C3E . 1.386(6) ?
  C3E C4E . 1.364(7) ?
  C4E C5E . 1.372(7) ?
  C5E C6E . 1.380(6) ?
  C1F C6F . 1.376(6) ?
  C1F C2F . 1.396(5) ?
  C2F C3F . 1.390(6) ?
  C3F C4F . 1.370(7) ?
  C4F C5F . 1.371(7) ?
  C5F C6F . 1.396(6) ?
  C1S C2S . 1.516(7) ?
  C2S C3S . 1.3900 ?
  C2S C7S . 1.3900 ?
  C3S C4S . 1.3900 ?
  C4S C5S . 1.3900 ?
  C5S C6S . 1.3900 ?
  C6S C7S . 1.3900 ?
  C1T C2T . 1.519(8) ?
  C2T C3T . 1.3900 ?
  C2T C7T . 1.3900 ?
  C3T C4T . 1.3900 ?
  C4T C5T . 1.3900 ?
  C5T C6T . 1.3900 ?
  C6T C7T . 1.3900 ?
  C1R C2R . 1.532(8) ?
  C2R C3R . 1.3900 ?
  C2R C7R . 1.3900 ?
  C3R C4R . 1.3900 ?
  C4R C5R . 1.3900 ?
  C5R C6R . 1.3900 ?
  C6R C7R . 1.3900 ?
  C1O C2O . 1.532(8) ?
  C2O C3O . 1.3900 ?
  C2O C7O . 1.3900 ?
  C3O C4O . 1.3900 ?
  C4O C5O . 1.3900 ?
  C5O C6O . 1.3900 ?
  C6O C7O . 1.3900 ?