#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007068.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_2007068
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  337
_journal_page_last  338
_publ_section_title
;
Tetraethylammonium
(2,2-Dicyano-1,1-ethylenedithiolato-S,S')bis(triphenylphosphino-P)copper(I),
(Et~4~N)[Cu(PPh~3~)~2~{S~2~C~2~(CN)~2~}]
;
loop_
_publ_author_name
  'Su, Weiping'
  'Hong, Maochun'
  'Cao, Rong'
  'Liu, Hanqin'
_chemical_formula_moiety  'C40 H30 Cu N2 P2 S2,C8 H20 N'
_chemical_formula_sum  'C48 H50 Cu N3 P2 S2'
_chemical_formula_iupac  '(C8 H20 N1) [Cu (C4 N2 S2) (C18 H15 P1)2]'
_chemical_formula_weight  858.6
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  1/2+x,1/2-y,z
  1/2-x,1/2+y,-z
_cell_length_a  10.532(2)
_cell_length_b  12.384(2)
_cell_length_c  18.095(5)
_cell_angle_alpha  88.71(2)
_cell_angle_beta  99.55(2)
_cell_angle_gamma  99.99(2)
_cell_volume  2293.4(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.244
_refine_ls_R_factor_obs  .052
_refine_ls_wR_factor_obs  .059
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Cu(1)  .22820(7)  .11476(6)  .24395(4)
  S(1)  .2700(2)  .01080(10)
  .35750(9)
  S(2)  .03020(10)
  -.01800(10)
  .24587(9)
  P(1)  .2288(2)  .29090(10)
  .27571(8)
  P(2)  .32660(10)
  .06580(10)
  .14911(8)
  N(1)  -.1101(6)  -.3121(5)  .2843(4)
  N(2)  .2443(6)  -.2606(5)  .4489(4)
  C(1)  .1265(5)  -.0710(5)  .3185(3)
  C(2)  .0951(5)  -.1790(5)  .3437(3)
  C(3)  -.0169(6)  -.2502(5)  .3101(4)
  C(4)  .1784(6)  -.2228(5)  .4013(4)
  C(11)  .1676(6)  .3173(5)  .3611(3)
  C(12)  .2185(6)  .4120(5)  .4048(4)
  C(13)  .1592(7)  .4342(6)  .4651(4)
  C(14)  .0492(7)  .3630(6)  .4812(4)
  C(15)  -.0010(7)  .2695(6)  .4372(4)
  C(16)  .0586(6)  .2448(5)  .3769(4)
  C(21)  .3960(6)  .3674(5)  .2937(3)
  C(22)  .4787(6)  .3329(6)  .3551(4)
  C(23)  .6115(7)  .3806(7)  .3689(5)
  C(24)  .6610(8)  .4608(6)  .3208(5)
  C(25)  .5800(7)  .4939(6)  .2590(5)
  C(26)  .4448(7)  .4505(6)  .2449(4)
  C(31)  .1329(6)  .3678(5)  .2071(3)
  C(32)  .0582(7)  .4432(6)  .2260(4)
  C(33)  -.0264(7)  .4870(6)  .1715(4)
  C(34)  -.0384(8)  .4580(6)  .0966(5)
  C(35)  .0375(9)  .3857(7)  .0766(4)
  C(36)  .1218(7)  .3388(6)  .1320(4)
  C(41)  .5047(5)  .0979(5)  .1626(3)
  C(42)  .5819(6)  .0317(5)  .1354(4)
  C(43)  .7182(6)  .0606(6)  .1476(4)
  C(44)  .7787(6)  .1561(6)  .1852(4)
  C(45)  .7031(7)  .2236(7)  .2119(5)
  C(46)  .5647(6)  .1939(6)  .1997(4)
  C(51)  .2906(5)  -.0815(5)  .1249(3)
  C(52)  .2633(6)  -.1565(5)  .1806(4)
  C(53)  .2378(7)  -.2672(6)  .1660(4)
  C(54)  .2391(7)  -.3047(6)  .0941(5)
  C(55)  .2686(7)  -.2294(6)  .0378(4)
  C(56)  .2929(7)  -.1182(5)  .0530(4)
  C(61)  .2771(6)  .1259(5)  .0579(3)
  C(62)  .3662(7)  .1844(5)  .0159(4)
  C(63)  .3202(8)  .2278(6)  -.0554(4)
  C(64)  .1873(8)  .2138(6)  -.0837(4)
  C(65)  .0970(8)  .1549(6)  -.0407(4)
  C(66)  .1420(6)  .1106(6)  .0307(4)
  N(3)  .3502(5)  .1238(4)  .6218(3)
  C(01)  .2153(6)  .0682(6)  .6385(4)
  C(02)  .1160(7)  .0429(7)  .5681(4)
  C(03)  .4034(7)  .0547(6)  .5703(4)
  C(04)  .3983(7)  -.0648(6)  .5928(5)
  C(05)  .3314(7)  .2349(6)  .5850(4)
  C(06)  .4612(8)  .3113(7)  .5781(5)
  C(07)  .4463(7)  .1374(6)  .6957(4)
  C(08)  .4074(8)  .2074(7)  .7540(4)
  H12  .2927  .4607  .3934
  H13  .1938  .4977  .4950
  H14  .0087  .3782  .5220
  H15  -.0764  .2217  .4479
  H16  .0252  .1802  .3476
  H22  .4451  .2774  .3872
  H23  .6676  .3582  .4109
  H24  .7508  .4929  .3304
  H25  .6159  .5465  .2256
  H26  .3884  .4758  .2042
  H32  .0657  .4645  .2768
  H33  -.0768  .5374  .1853
  H34  -.0978  .4872  .0595
  H35  .0325  .3677  .0252
  H36  .1710  .2873  .1181
  H42  .5413  -.0335  .1083
  H43  .7695  .0139  .1299
  H44  .8711  .1757  .1929
  H45  .7440  .2893  .2381
  H46  .5132  .2404  .2172
  H52  .2623  -.1310  .2295
  H53  .2193  -.3178  .2045
  H54  .2200  -.3811  .0833
  H55  .2719  -.2549  -.0108
  H56  .3111  -.0671  .0145
  H62  .4572  .1952  .0348
  H63  .3812  .2667  -.0838
  H64  .1572  .2431  -.1310
  H65  .0059  .1447  -.0594
  H66  .0814  .0714  .0593
  H011  .1847  .1157  .6693
  H012  .2245  .0016  .6643
  H031  .4919  .0860  .5692
  H032  .3539  .0568  .5215
  H051  .2844  .2710  .6143
  H052  .2820  .2212  .5361
  H071  .5296  .1711  .6854
  H072  .4517  .0667  .7162
  H021  .0346  .0089  .5809
  H022  .1055  .1090  .5420
  H023  .1453  -.0050  .5369
  H041  .4333  -.1021  .5577
  H042  .4482  -.0689  .6412
  H043  .3101  -.0981  .5934
  H061  .4432  .3779  .5551
  H062  .5113  .3263  .6266
  H063  .5089  .2765  .5483
  H081  .4708  .2124  .7983
  H082  .4025  .2786  .7345
  H083  .3245  .1743  .7654
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
  Cu(1)  .0408(3)  .0343(3)  .0390(3)  .0013(3)  .0132(3)  -.0027(3)
  S(1)  .0392(8)  .0495(9)  .0396(8)  -.0023(7)  .0007(7)  .0029(7)
  S(2)  .0302(7)  .0465(8)  .0469(8)  .0015(6)  .0032(6)  .0039(7)
  P(1)  .0453(8)  .0326(7)  .0384(7)  .0014(7)  .0127(6)  -.0038(6)
  P(2)  .0345(7)  .0356(7)  .0348(7)  .0016(6)  .0104(6)  -.0035(6)
  N(1)  .067(4)  .053(4)  .109(5)  -.002(3)  .022(3)  -.003(4)
  N(2)  .066(4)  .082(4)  .083(4)  .017(3)  .015(3)  .037(3)
  N(3)  .042(3)  .061(3)  .039(3)  .010(2)  .009(2)  .002(2)
  C(1)  .031(3)  .046(3)  .039(3)  .008(2)  .013(2)  .001(3)
  C(01)  .041(3)  .071(4)  .058(4)  .002(3)  .019(3)  -.005(3)
  C(2)  .034(3)  .039(3)  .053(3)  .003(2)  .018(2)  .007(3)
  C(02)  .038(4)  .095(6)  .073(5)  -.001(4)  .004(3)  -.012(4)
  C(3)  .046(3)  .043(3)  .061(4)  .006(3)  .020(3)  .007(3)
  C(03)  .060(4)  .088(5)  .050(3)  .021(3)  .021(3)  -.008(4)
  C(4)  .050(3)  .049(4)  .061(4)  .006(3)  .024(3)  .012(3)
  C(04)  .058(4)  .068(4)  .094(5)  .010(4)  .020(4)  -.022(4)
  C(05)  .060(4)  .068(4)  .074(4)  .016(4)  .014(4)  .028(4)
  C(06)  .067(5)  .083(6)  .109(6)  -.003(4)  .032(4)  .024(5)
  C(07)  .054(4)  .087(5)  .039(3)  .021(3)  -.005(3)  -.011(3)
  C(08)  .098(5)  .092(5)  .052(4)  .035(4)  -.001(4)  -.023(4)
  C(11)  .048(3)  .040(3)  .040(3)  .011(3)  .015(2)  -.002(3)
  C(12)  .059(4)  .050(4)  .048(3)  .004(3)  .012(3)  -.012(3)
  C(13)  .074(4)  .063(4)  .051(4)  .014(3)  .014(3)  -.016(3)
  C(14)  .069(4)  .063(4)  .056(4)  .024(3)  .021(3)  .004(3)
  C(15)  .067(4)  .052(4)  .075(4)  .008(3)  .032(3)  -.003(3)
  C(16)  .052(3)  .049(4)  .054(3)  .003(3)  .023(3)  .001(3)
  C(21)  .049(3)  .038(3)  .051(3)  -.001(3)  .019(3)  -.010(3)
  C(22)  .045(3)  .062(4)  .060(4)  .003(3)  .004(3)  -.015(3)
  C(23)  .057(4)  .074(5)  .090(5)  -.001(4)  .007(4)  -.028(4)
  C(24)  .070(5)  .059(4)  .113(6)  -.012(4)  .028(4)  -.031(4)
  C(25)  .072(4)  .043(4)  .112(5)  -.015(4)  .042(4)  -.013(4)
  C(26)  .071(4)  .040(4)  .082(4)  -.002(3)  .034(3)  -.004(3)
  C(31)  .052(3)  .035(3)  .043(3)  -.002(3)  .009(3)  -.002(3)
  C(32)  .070(4)  .051(4)  .064(4)  .021(3)  .017(3)  .004(3)
  C(33)  .076(5)  .060(4)  .064(4)  .016(4)  .008(4)  .008(4)
  C(34)  .073(5)  .057(4)  .084(5)  .009(4)  .003(4)  .011(4)
  C(35)  .096(6)  .076(5)  .058(4)  .015(5)  .001(4)  .006(4)
  C(36)  .080(5)  .060(4)  .047(4)  .011(4)  .006(4)  .001(3)
  C(41)  .034(3)  .040(3)  .037(3)  .005(2)  .006(2)  -.004(3)
  C(42)  .041(3)  .052(3)  .050(3)  .009(3)  .009(3)  -.006(3)
  C(43)  .038(3)  .062(4)  .065(4)  .008(3)  .012(3)  -.005(3)
  C(44)  .041(3)  .078(5)  .068(4)  .009(3)  .011(3)  -.004(4)
  C(45)  .049(4)  .080(5)  .115(6)  -.008(4)  .015(4)  -.043(4)
  C(46)  .040(3)  .057(4)  .079(4)  -.001(3)  .004(3)  -.025(3)
  C(51)  .032(3)  .039(3)  .047(3)  .003(2)  .009(2)  -.012(3)
  C(52)  .044(3)  .038(3)  .064(4)  .001(3)  .019(3)  .002(3)
  C(53)  .059(4)  .051(4)  .083(5)  .005(3)  .021(3)  -.008(4)
  C(54)  .065(4)  .046(4)  .096(5)  .000(4)  .009(4)  -.014(4)
  C(55)  .067(4)  .055(4)  .070(4)  .000(4)  .010(4)  -.025(3)
  C(56)  .064(4)  .048(4)  .049(3)  .004(3)  .009(3)  -.016(3)
  C(61)  .046(3)  .041(3)  .038(3)  .008(3)  .006(3)  -.006(3)
  C(62)  .071(4)  .047(4)  .045(3)  .009(3)  .017(3)  .007(3)
  C(63)  .098(5)  .063(4)  .047(4)  .010(4)  .013(4)  .006(4)
  C(64)  .103(6)  .061(4)  .053(4)  .022(4)  .006(4)  -.001(4)
  C(65)  .083(5)  .071(4)  .067(5)  .028(4)  -.014(4)  -.021(4)
  C(66)  .049(4)  .066(4)  .045(3)  .010(3)  -.003(3)  -.007(3)
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
  Cu(1) S(1) . 2.4188(17) yes
  Cu(1) S(2) . 2.4265(15) yes
  Cu(1) P(1) . 2.2672(17) yes
  Cu(1) P(2) . 2.289(2) yes
  S(1) C(1) . 1.719(5) yes
  S(2) C(1) . 1.713(5) yes
  P(1) C(11) . 1.826(6) yes
  P(1) C(21) . 1.829(6) yes
  P(1) C(31) . 1.825(6) yes
  P(2) C(41) . 1.835(6) yes
  P(2) C(51) . 1.845(6) yes
  P(2) C(61) . 1.827(6) yes
  N(1) C(3) . 1.171(8) yes
  N(2) C(4) . 1.158(8) yes
  N(3) C(01) . 1.542(8) ?
  N(3) C(03) . 1.512(10) ?
  N(3) C(05) . 1.545(9) ?
  N(3) C(07) . 1.531(8) ?
  C(1) C(2) . 1.405(8) yes
  C(01) C(02) . 1.509(9) ?
  C(2) C(4) . 1.408(9) yes
  C(05) C(06) . 1.540(10)
  ?
  C(07) C(08) . 1.520(10)
  ?
  C(11) C(12) . 1.403(8)
  ?
  C(11) C(16) . 1.394(8)
  ?
  C(12) C(13) . 1.390(10)
  ?
  C(13) C(14) . 1.390(10)
  ?
  C(14) C(15) . 1.390(10)
  ?
  C(15) C(16) . 1.400(10)
  ?
  C(21) C(22) . 1.401(9)
  ?
  C(21) C(26) . 1.422(9)
  ?
  C(22) C(23) . 1.400(10)
  ?
  C(23) C(24) . 1.390(10)
  ?
  C(24) C(25) . 1.390(10)
  ?
  C(25) C(26) . 1.410(10)
  ?
  C(31) C(32) . 1.400(10)
  ?
  C(31) C(36) . 1.390(10)
  ?
  C(32) C(33) . 1.380(10)
  ?
  C(33) C(34) . 1.380(10)
  ?
  C(35) C(36) . 1.410(10)
  ?
  C(41) C(42) . 1.390(10)
  ?
  C(41) C(46) . 1.370(10)
  ?
  C(42) C(43) . 1.390(10)
  ?
  C(43) C(44) . 1.370(10)
  ?
  C(44) C(45) . 1.390(10)
  ?
  C(45) C(46) . 1.420(10)
  ?
  C(51) C(52) . 1.380(10)
  ?
  C(51) C(56) . 1.390(10)
  ?
  C(52) C(53) . 1.370(10)
  ?
  C(53) C(54) . 1.390(10)
  ?
  C(54) C(55) . 1.400(10)
  ?
  C(55) C(56) . 1.380(10)
  ?
  C(61) C(62) . 1.400(10)
  ?
  C(61) C(66) . 1.400(10)
  ?
  C(62) C(63) . 1.420(10)
  ?
  C(63) C(64) . 1.390(10)
  ?
  C(64) C(65) . 1.420(10)
  ?
  C(65) C(66) . 1.420(10)
  ?
_cod_database_code 2007068