#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010465.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_2010465
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  198
_journal_page_last  200
_publ_section_title
;
{2,2'-Bis[(diphenylphosphino)methyl-1-phenylthiopropane]-P,P',S}-
tricarbonyltungsten(0)
;
loop_
_publ_author_name
  'Wang, H.-E.'
  'Cheng, M.-C.'
  'Peng, S.-M.'
  'Liu, S.-T.'
_chemical_formula_moiety  'C38 H34 O3 P2 S1 W1'
_chemical_formula_sum  'C38 H34 O3 P2 S1 W1'
_chemical_formula_weight  816.55
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,y,1/2-z'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '-x,-y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  12.176(4)
_cell_length_b  20.336(3)
_cell_length_c  27.728(7)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  6866(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.58
_refine_ls_R_factor_obs  0.024
_refine_ls_wR_factor_obs  0.017
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  W .03837(2) .190960(10)
  .104980(10)
  P1 .21910(10)
  .15136(7) .07188(5)
  P2 .14800(10)
  .21287(7) .18009(5)
  S3 .10580(10)
  .30685(8) .08570(5)
  C1 .3251(4) .2161(2) .0746(2)
  C2 .2957(4) .2260(2) .1666(2)
  C3 .2444(4) .3218(2) .1105(2)
  C4 .3214(4) .2630(3) .1186(2)
  C5 .4370(4) .2926(3) .1245(2)
  C6 -.0386(5) .1777(3) .0432(2)
  O6 -.0862(3) .1694(2) .00740(10)
  C7 -.0133(4) .1050(3) .1234(2)
  O7 -.0494(4) .0531(2) .1340(2)
  C8 -.1006(5) .2240(3) .1320(2)
  O8 -.1844(3) .2392(2) .1484(2)
  C11A .2215(3) .1231(2) .0087(2)
  C12A .2998(5) .1430(3) -.0249(2)
  C13A .2951(8) .1186(3) -.0715(2)
  C14A .2143(6) .0753(3) -.0842(2)
  C15A .1366(6) .0561(3) -.0514(2)
  C16A .1413(5) .0793(3) -.0052(2)
  C11B .2896(4) .0811(2) .1000(2)
  C12B .3936(5) .0627(3) .0837(2)
  C13B .4462(5) .0091(3) .1043(2)
  C14B .3976(6) -.0262(3) .1405(2)
  C15B .2951(8) -.0088(3) .1565(2)
  C16B .2405(5) .0450(3) .1365(2)
  C21A .1488(4) .1491(3) .2272(2)
  C22A .2424(5) .1267(3) .2494(2)
  C23A .2366(6) .0782(3) .2844(2)
  C24A .1385(6) .0529(3) .2968(2)
  C25A .0449(6) .0741(3) .2748(2)
  C26A .0497(5) .1218(3) .2397(2)
  C21B .1143(4) .2850(3) .2181(2)
  C22B .1814(5) .3020(3) .2566(2)
  C23B .1592(6) .3557(3) .2858(2)
  C24B .0670(6) .3927(3) .2774(2)
  C25B -.0019(5) .3762(3) .2405(2)
  C26B .0230(5) .3233(3) .2113(2)
  C31 .1290(4) .3293(3) .0237(2)
  C32 .1517(5) .3945(3) .0145(2)
  C33 .1755(5) .4142(3) -.0320(2)
  C34 .1744(5) .3689(3) -.0692(2)
  C35 .1493(4) .3053(3) -.0602(2)
  C36 .1262(4) .2842(3) -.0133(2)
  H1A .319 .245 .044
  H1B .401 .196 .074
  H2A .334 .181 .166
  H2B .331 .251 .195
  H3A .236 .346 .143
  H3B .284 .354 .088
  H5A .458 .318 .094
  H5B .440 .324 .153
  H5C .493 .258 .130
  H12A .364 .176 -.015
  H13A .352 .131 -.098
  H14A .212 .059 -.119
  H15A .078 .023 -.063
  H16A .084 .063 .020
  H12B .432 .089 .056
  H13B .523 -.007 .093
  H14B .437 -.066 .157
  H15B .261 -.037 .184
  H16B .163 .058 .151
  H22A .318 .147 .240
  H23A .307 .061 .301
  H24A .137 .019 .324
  H25A -.027 .050 .284
  H26A -.023 .137 .222
  H22B .250 .273 .265
  H23B .213 .369 .313
  H24B .053 .434 .298
  H25B -.074 .404 .235
  H26B -.031 .312 .183
  H32 .152 .429 .043
  H33 .192 .463 -.041
  H34 .192 .384 -.104
  H35 .150 .272 -.089
  H36 .107 .234 -.006
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 P1 . . 2.516(2) yes
  W P2 . . 2.514(2) yes
  W S3 . . 2.552(2) yes
  W C6 . . 1.972(5) yes
  W C7 . . 1.927(5) yes
  W C8 . . 1.969(5) yes
  P1 C1 . . 1.845(5) yes
  C1 C4 . . 1.549(7) yes
  P2 C2 . . 1.856(5) yes
  C2 C4 . . 1.560(7) yes
  S3 C3 . . 1.846(5) yes
  C3 C4 . . 1.536(7) yes
  P1 C11A . . 1.845(5) yes
  P1 C11B . . 1.840(5) yes
  P2 C21A . . 1.842(5) yes
  P2 C21B . . 1.852(5) yes
  S3 C31 . . 1.802(5) yes
  C4 C5 . . 1.540(7) yes
  C6 O6 . . 1.162(6) yes
  C7 O7 . . 1.181(6) yes
  C8 O8 . . 1.159(7) yes
  C11A C12A . . 1.393(8) yes
  C11A C16A . . 1.375(8) yes
  C12A C13A . . 1.385(8) yes
  C13A C14A . . 1.366(9) yes
  C14A C15A . . 1.370(9) yes
  C15A C16A . . 1.367(8) yes
  C11B C12B . . 1.396(8) yes
  C11B C16B . . 1.388(7) yes
  C12B C13B . . 1.387(8) yes
  C13B C14B . . 1.368(9) yes
  C14B C15B . . 1.370(10)
  yes
  C15B C16B . . 1.394(8) yes
  C21A C22A . . 1.373(8) yes
  C21A C26A . . 1.371(8) yes
  C22A C23A . . 1.384(8) yes
  C23A C24A . . 1.346(9) yes
  C24A C25A . . 1.364(9) yes
  C25A C26A . . 1.375(8) yes
  C21B C22B . . 1.388(8) yes
  C21B C26B . . 1.370(8) yes
  C22B C23B . . 1.387(8) yes
  C23B C24B . . 1.370(10)
  yes
  C24B C25B . . 1.366(9) yes
  C25B C26B . . 1.381(8) yes
  C31 C32 . . 1.376(7) yes
  C31 C36 . . 1.376(7) yes
  C32 C33 . . 1.382(8) yes
  C33 C34 . . 1.383(9) yes
  C34 C35 . . 1.352(9) yes
  C35 C36 . . 1.398(7) yes