#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006511.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_2006511
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1220
_journal_page_last   1221
_publ_section_title
;
A Linear Cluster with Mixed Ligands, [WCu~2~S~4~(tpt)~2~(PPh~3~)~2~]
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Wang, Quanming'
  'Wu, Xintao'
  'Huang, Qun'
  'Sheng, Tianlu'
_chemical_formula_moiety   'Cu2 W S4 (C4 H8 N2 S)2 (C18 H15 P)2'
_chemical_formula_sum   'C44 H46 Cu2 N4 P2 S6 W'
_chemical_formula_weight   1196.15
_symmetry_cell_setting   monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
  -x,y,1/2-z
  x,-y,1/2+z
  1/2+x,1/2+y,z
  1/2-x,1/2-y,-z
  1/2-x,1/2+y,1/2-z
  1/2+x,1/2-y,1/2+z
_cell_length_a   17.427(2)
_cell_length_b   10.021(5)
_cell_length_c   28.639(3)
_cell_angle_alpha   90
_cell_angle_beta   106.710(10)
_cell_angle_gamma   90
_cell_volume   4790.0(10)
_cell_formula_units_Z   4
_cell_measurement_temperature   293
_exptl_crystal_density_diffrn   1.66
_refine_ls_R_factor_obs  .0368
_refine_ls_wR_factor_obs  .0374
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_calc_attached_atom
_atom_site_occupancy
  W  .500  .05247(5)  .250 3.565(9) Uani ? ? 1.000
  Cu  .37341(6)  .07870(10)
   .16695(3) 4.51(2) Uani ? ? 1.000
  S  .26290(10)
  .2243(3)  .15577(8) 5.50(6) Uani ? ? 1.000
  S1  .39190(10)
   -.0711(2)  .23179(7) 5.07(5) Uani ? ? 1.000
  S2  .49780(10)
   .1784(2)  .18617(7) 4.94(5) Uani ? ? 1.000
  P  .33600(10)
  -.0457(2)  .09829(7) 3.74(4) Uani ? ? 1.000
  N1  .2350(4)  .4622(8)  .1859(3) 6.6(2) Uani ? ? 1.000
  N2  .3615(5)  .3916(8)  .2147(3) 7.1(2) Uani ? ? 1.000
  C1  .2885(5)  .3682(9)  .1883(3) 5.0(2) Uani ? ? 1.000
  C2  .2506(6)  .5901(9)  .2123(3) 7.7(3) Uani ? ? 1.000
  C3  .3240(6)  .5810(10)
  .2536(4) 9.0(3) Uani ? ? 1.000
  C4  .3879(6)  .5160(10)
  .2422(4) 9.1(3) Uani ? ? 1.000
  C11  .2290(4)  -.0808(7)  .0806(3) 3.9(2) Uani ? ? 1.000
  C12  .1789(4)  -.0749(8)  .0324(3) 4.4(2) Uani ? ? 1.000
  C13  .0986(5)  -.1065(9)  .0219(3) 5.5(2) Uani ? ? 1.000
  C14  .0678(5)  -.1450(10)
   .0588(3) 6.3(3) Uani ? ? 1.000
  C15  .1150(5)  -.1500(10)
   .1059(3) 6.1(2) Uani ? ? 1.000
  C16  .1941(4)  -.1163(9)  .1166(3) 5.1(2) Uani ? ? 1.000
  C21  .3551(4)  .0222(8)  .0442(2) 3.8(2) Uani ? ? 1.000
  C22  .3765(6)  -.0550(10)
   .0106(3) 6.5(2) Uani ? ? 1.000
  C23  .3900(6)  .0040(10)
  -.0306(3) 8.2(3) Uani ? ? 1.000
  C24  .3813(5)  .1370(10)
  -.0378(3) 6.9(3) Uani ? ? 1.000
  C25  .3610(5)  .2152(9)  -.0048(3) 7.0(3) Uani ? ? 1.000
  C26  .3484(5)  .1585(9)  .0365(3) 5.8(2) Uani ? ? 1.000
  C31  .3783(4)  -.2138(7)  .1048(2) 3.7(2) Uani ? ? 1.000
  C32  .3320(5)  -.3278(8)  .0946(3) 4.8(2) Uani ? ? 1.000
  C33  .3657(5)  -.4534(9)  .1033(3) 6.4(2) Uani ? ? 1.000
  C34  .4479(5)  -.4640(10)
   .1211(3) 7.5(3) Uani ? ? 1.000
  C35  .4963(5)  -.3530(10)
   .1300(3) 7.4(3) Uani ? ? 1.000
  C36  .4611(5)  -.2260(10)
   .1228(3) 6.0(2) Uani ? ? 1.000
  H11N  .181  .447  .165 8.7 Uiso calc N1 1.000
  H21N  .402  .322  .216 9.3 Uiso calc N2 1.000
  H21  .206  .616  .224 9.6 Uiso calc C2 1.000
  H22  .258  .661  .191 9.6 Uiso calc C2 1.000
  H31  .311  .530  .280 11.1 Uiso calc C3 1.000
  H32  .340  .668  .267 11.1 Uiso calc C3 1.000
  H41  .411  .576  .224 11.4 Uiso calc C4 1.000
  H42  .431  .497  .272 11.4 Uiso calc C4 1.000
  H121  .201  -.047  .006 5.9 Uiso calc C12 1.000
  H131  .065  -.104  -.011 7.1 Uiso calc C13 1.000
  H141  .012  -.166  .051 7.8 Uiso calc C14 1.000
  H151  .093  -.178  .132 7.8 Uiso calc C15 1.000
  H161  .227  -.118  .150 6.7 Uiso calc C16 1.000
  H221  .382  -.152  .015 8.5 Uiso calc C22 1.000
  H231  .406  -.050  -.055 10.3 Uiso calc C23 1.000
  H241  .390  .177  -.067 8.8 Uiso calc C24 1.000
  H251  .354  .312  -.010 8.9 Uiso calc C25 1.000
  H261  .334  .214  .061 7.8 Uiso calc C26 1.000
  H321  .274  -.319  .081 6.3 Uiso calc C32 1.000
  H331  .331  -.533  .098 8.4 Uiso calc C33 1.000
  H341  .472  -.551  .127 9.6 Uiso calc C34 1.000
  H351  .553  -.366  .141 9.1 Uiso calc C35 1.000
  H361  .496  -.145  .130 8.1 Uiso calc C36 1.000
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
  W  .0494(2)  .0454(2)  .0367(2) 0  .0060(2) 0
  Cu  .0631(6)  .0558(6)  .0450(5)  -.0052(5)  .0037(4)  -.0031(5)
  S  .0670(10)
   .0620(10)
  .0700(10)
  .0040(10)
  .0040(10)
   -.0050(10)
  S1  .0670(10)
  .0620(10)
   .0590(10)
   -.0160(10)
  .0095(9)  .0080(10)
  S2  .0650(10)
  .0660(10)
   .0540(10)
   -.0130(10)
  .0123(9)  .0080(10)
  P  .0480(10)
   .0450(10)
  .0450(10)
  .0020(10)
  .0066(8)  .0010(10)
  N1  .086(4)  .067(5)  .096(5)  .015(5)  .026(4)  -.005(5)
  N2  .100(5)  .069(5)  .085(5)  .020(5)  -.003(4)  -.026(4)
  C1  .078(5)  .059(5)  .054(4)  .006(5)  .018(4)  .005(5)
  C2  .122(7)  .059(6)  .123(7)  .018(6)  .056(5)  -.005(6)
  C3  .136(8)  .085(8)  .132(8)  .004(7)  .056(6)  -.032(7)
  C4  .116(8)  .103(8)  .115(8)  .007(8)  .013(6)  -.049(7)
  C11  .041(4)  .037(4)  .062(4)  .005(4)  .005(3)  -.001(4)
  C12  .063(4)  .049(5)  .053(4)  .007(4)  .012(3)  -.005(4)
  C13  .054(5)  .070(6)  .072(5)  .011(5)   .000(4)  -.013(5)
  C14  .052(5)  .085(7)  .099(6)  .002(5)  .017(4)  -.005(6)
  C15  .073(5)  .087(7)  .081(5)  .010(6)  .034(4)  .001(6)
  C16  .060(4)  .076(6)  .066(4)  .016(5)  .030(3)  .013(5)
  C21  .047(4)  .047(5)  .049(4)  -.005(4)  .010(3)  .005(4)
  C22  .129(6)  .062(6)  .063(4)  -.009(6)  .037(4)  .009(5)
  C23  .163(8)  .090(7)  .068(5)  .001(8)  .050(5)  .018(6)
  C24  .083(6)  .109(8)  .067(5)  -.008(6)  .014(4)  .039(6)
  C25  .093(6)  .059(6)  .115(7)  .004(6)  .033(5)  .030(6)
  C26  .081(5)  .050(5)  .093(6)  -.001(5)  .030(4)  .012(5)
  C31  .059(4)  .047(4)  .037(3)  .018(4)  .016(3)  .007(4)
  C32  .082(5)  .043(5)  .061(4)  .010(5)  .030(3)  .002(4)
  C33  .117(6)  .057(5)  .082(5)  .014(6)  .053(4)  .014(5)
  C34  .135(7)  .081(7)  .082(5)  .049(6)  .053(4)  .018(6)
  C35  .084(5)  .107(7)  .090(6)  .056(6)  .023(5)  .018(6)
  C36  .072(5)  .083(7)  .067(5)  .021(6)  .013(4)  .002(5)
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
  W Cu . . 2.7525(8) yes
  W S1 . . 2.188(2) yes
  W S2 . . 2.213(2) yes
  Cu S . . 2.363(3) yes
  Cu S1 . . 2.337(2) yes
  Cu S2 . . 2.305(2) yes
  Cu P . . 2.261(2) yes
  S C1 . . 1.705(9) yes
  P C11 . . 1.820(7) ?
  P C21 . . 1.810(8) ?
  P C31 . . 1.826(8) ?
  N1 C1 . . 1.310(10)
   ?
  N1 C2 . . 1.470(10)
   ?
  N1 H11N . .  .973(6) ?
  N2 C1 . . 1.300(10)
   ?
  N2 C4 . . 1.470(10)
   ?
  N2 H21N . .  .985(8) ?
  C2 C3 . . 1.470(10)
   ?
  C2 H21 . .  .96(2) ?
  C2 H22 . .  .970(10)
  ?
  C3 C4 . . 1.41(2) ?
  C3 H31 . .  .990(10)
  ?
  C3 H32 . .  .96(2) ?
  C4 H41 . .  .970(10)
  ?
  C4 H42 . .  .980(10)
  ?
  C11 C12 . . 1.405(9) ?
  C11 C16 . . 1.390(10)
   ?
  C12 C13 . . 1.38(2) ?
  C12 H121 . .  .975(8) ?
  C13 C14 . . 1.370(10)
   ?
  C13 H131 . .  .964(7) ?
  C14 C15 . . 1.36(2) ?
  C14 H141 . .  .960(8) ?
  C15 C16 . . 1.370(10)
   ?
  C15 H151 . .  .967(9) ?
  C16 H161 . .  .972(7) ?
  C21 C22 . . 1.360(10)
   ?
  C21 C26 . . 1.380(10)
   ?
  C22 C23 . . 1.400(10)
   ?
  C22 H221 . .  .990(10)
  ?
  C23 C24 . . 1.35(2) ?
  C23 H231 . .  .97(2) ?
  C24 C25 . . 1.350(10)
   ?
  C24 H241 . .  .985(9) ?
  C25 C26 . . 1.390(10)
   ?
  C25 H251 . .  .984(9) ?
  C26 H261 . .  .984(9) ?
  C31 C32 . . 1.38(2) ?
  C31 C36 . . 1.39(2) ?
  C32 C33 . . 1.380(10)
   ?
  C32 H321 . .  .980(7) ?
  C33 C34 . . 1.380(10)
   ?
  C34 C35 . . 1.380(10)
   ?
  C34 H341 . .  .96(2) ?
  C35 C36 . . 1.400(10)
   ?
  C35 H351 . .  .960(8) ?
  C36 H361 . . 1.002(9) ?