#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006509.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_2006509
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1188
_journal_page_last   1190
_publ_section_title
;
Tetracarbonylbis[(2-methoxyphenyl)diphenylphosphine-P]tungsten Dichloromethane
0.25-Solvate
;
_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
  'Dahlenburg, Lutz'
  'Herbst, Konrad'
  'Knoch, Falk'
_chemical_formula_sum   'C42.25 H34.50 Cl0.50 O6 P2 W'
_chemical_formula_weight   901.71
_symmetry_cell_setting   Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a   25.524(8)
_cell_length_b   15.174(5)
_cell_length_c   10.978(3)
_cell_angle_alpha   90.00
_cell_angle_beta   109.07(3)
_cell_angle_gamma   90.00
_cell_volume   4019(2)
_cell_formula_units_Z   4
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   1.490
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0402
_refine_ls_wR_factor_obs  .1453
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  W  .0000  .26066(2)  .2500  .03459(15) Uani d S 1 . W
  P  -.10270(7)  .25432(9)  .1520(2)  .0354(3) Uani d . 1 . P
  O1  .0230(3)  .4161(4)  .0840(7)  .085(2) Uani d . 1 . O
  O2  .0084(3)  .1150(4)  .0475(6)  .077(2) Uani d . 1 . O
  O3  -.0907(2)  .0625(3)  .1493(5)  .0523(12) Uani d . 1 . O
  C1  .0131(3)  .3578(5)  .1395(8)  .052(2) Uani d . 1 . C
  C2  .0056(3)  .1671(5)  .1215(8)  .051(2) Uani d . 1 . C
  C3  -.1312(2)  .1807(4)  .0145(6)  .0400(13) Uani d . 1 . C
  C4  -.1199(3)  .0892(5)  .0266(7)  .0450(15) Uani d . 1 . C
  C5  -.1391(3)  .0323(5)  -.0786(8)  .056(2) Uani d . 1 . C
  H5  -.1308(3)  -.0275(5)  -.0694(8)  .084 Uiso calc R 1 . H
  C6  -.1703(3)  .0656(6)  -.1946(8)  .063(2) Uani d . 1 . C
  H6  -.1831(3)  .0278(6)  -.2649(8)  .094 Uiso calc R 1 . H
  C7  -.1833(4)  .1527(6)  -.2106(7)  .067(2) Uani d . 1 . C
  H7  -.2051(4)  .1736(6)  -.2907(7)  .101 Uiso calc R 1 . H
  C8  -.1637(3)  .2110(5)  -.1064(7)  .053(2) Uani d . 1 . C
  H8  -.1725(3)  .2705(5)  -.1181(7)  .079 Uiso calc R 1 . H
  C9  -.0734(4)  -.0265(5)  .1647(9)  .068(2) Uani d . 1 . C
  H9A  -.055(2)  -.0385(12)  .2544(11)  .102 Uiso calc R 1 . H
  H9B  -.048(2)  -.0371(11)  .117(5)  .102 Uiso calc R 1 . H
  H9C  -.1051(4)  -.0642(5)  .133(6)  .102 Uiso calc R 1 . H
  C10  -.1369(2)  .3594(4)  .0879(6)  .0398(13) Uani d . 1 . C
  C11  -.1160(3)  .4078(5)  .0071(8)  .058(2) Uani d . 1 . C
  H11  -.0855(3)  .3876(5)  -.0131(8)  .087 Uiso calc R 1 . H
  C12  -.1415(4)  .4876(6)  -.0438(11)  .078(3) Uani d . 1 . C
  H12  -.1270(4)  .5207(6)  -.0965(11)  .117 Uiso calc R 1 . H
  C13  -.1877(3)  .5184(5)  -.0175(9)  .070(2) Uani d . 1 . C
  H13  -.2045(3)  .5710(5)  -.0530(9)  .105 Uiso calc R 1 . H
  C14  -.2083(3)  .4697(5)  .0618(9)  .064(2) Uani d . 1 . C
  H14  -.2392(3)  .4897(5)  .0809(9)  .096 Uiso calc R 1 . H
  C15  -.1832(3)  .3906(5)  .1142(8)  .053(2) Uani d . 1 . C
  H15  -.1977(3)  .3582(5)  .1676(8)  .080 Uiso calc R 1 . H
  C16  -.1432(3)  .2214(4)  .2567(6)  .0393(13) Uani d . 1 . C
  C17  -.1270(3)  .2469(4)  .3827(8)  .049(2) Uani d . 1 . C
  H17  -.0941(3)  .2782(4)  .4172(8)  .074 Uiso calc R 1 . H
  C18  -.1589(4)  .2270(5)  .4605(8)  .056(2) Uani d . 1 . C
  H18  -.1473(4)  .2450(5)  .5462(8)  .084 Uiso calc R 1 . H
  C19  -.2074(3)  .1807(5)  .4105(8)  .055(2) Uani d . 1 . C
  H19  -.2288(3)  .1676(5)  .4623(8)  .083 Uiso calc R 1 . H
  C20  -.2240(3)  .1543(5)  .2866(7)  .051(2) Uani d . 1 . C
  H20  -.2567(3)  .1225(5)  .2532(7)  .077 Uiso calc R 1 . H
  C21  -.1924(3)  .1743(4)  .2084(7)  .0448(14) Uani d . 1 . C
  H21  -.2043(3)  .1560(4)  .1228(7)  .067 Uiso calc R 1 . H
  C22  .0000  .6100(12)  .2500  .052(9) Uiso d SPG  .25 . C
  H22A  .0135(3)  .5724(14)  .3253(6)  .079 Uiso d PGD  .25 . H
  Cl  .0529(4)  .6777(12)  .2375(11)  .139(7) Uani d PGD  .25 . Cl
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  .0283(2)  .0331(2)  .0432(2)  .000  .01275(14)  .000
  P  .0294(7)  .0342(8)  .0439(8)  .0002(5)  .0139(6)  -.0012(6)
  O1  .069(4)  .072(4)  .119(5)  .000(3)  .038(4)  .046(4)
  O2  .073(4)  .076(4)  .091(5)  -.007(3)  .039(4)  -.039(4)
  O3  .054(3)  .040(3)  .061(3)  -.002(2)  .017(2)  -.001(2)
  C1  .041(4)  .052(4)  .064(5)  .002(3)  .018(3)  .012(3)
  C2  .032(3)  .052(4)  .073(5)  -.001(3)  .023(3)  -.005(3)
  C3  .034(3)  .043(3)  .044(3)  -.004(2)  .015(3)  -.007(3)
  C4  .037(3)  .045(4)  .054(4)  -.004(3)  .017(3)  -.006(3)
  C5  .055(4)  .049(4)  .069(5)  -.008(3)  .027(4)  -.017(4)
  C6  .062(5)  .064(5)  .061(5)  -.009(4)  .018(4)  -.023(4)
  C7  .068(5)  .081(6)  .046(4)  -.006(4)  .010(4)  -.013(4)
  C8  .050(4)  .051(4)  .052(4)  .002(3)  .011(3)  -.002(3)
  C9  .075(6)  .038(4)  .092(6)  .012(4)  .030(5)  .010(4)
  C10  .034(3)  .036(3)  .045(3)  .004(2)  .008(3)  .000(2)
  C11  .043(4)  .061(5)  .071(5)  .006(3)  .021(4)  .025(4)
  C12  .052(5)  .062(5)  .118(8)  -.001(4)  .026(5)  .039(5)
  C13  .060(5)  .045(4)  .101(7)  .011(3)  .022(5)  .012(4)
  C14  .061(5)  .049(4)  .086(6)  .020(4)  .030(4)  .007(4)
  C15  .053(4)  .044(4)  .070(5)  .005(3)  .029(4)  .000(3)
  C16  .036(3)  .034(3)  .050(4)  .002(2)  .016(3)  .000(2)
  C17  .047(4)  .049(4)  .057(4)  -.003(3)  .023(3)  -.008(3)
  C18  .062(5)  .056(4)  .057(4)  -.008(4)  .030(4)  -.002(3)
  C19  .057(4)  .052(4)  .068(5)  .000(3)  .035(4)  .010(3)
  C20  .040(4)  .047(4)  .068(5)  -.004(3)  .018(3)  .010(3)
  C21  .036(3)  .044(3)  .056(4)  -.001(3)  .016(3)  .002(3)
  Cl  .069(6)  .28(2)  .084(7)  -.077(9)  .045(6)  -.108(10)
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
  W C1 2 2.005(7) ?
  W C1 . 2.005(7) yes
  W C2 . 2.039(8) yes
  W C2 2 2.039(8) ?
  W P . 2.489(2) yes
  W P 2 2.489(2) ?
  P C3 . 1.828(6) ?
  P C10 . 1.843(6) ?
  P C16 . 1.849(7) ?
  O1 C1 . 1.149(9) ?
  O2 C2 . 1.152(9) ?
  O3 C4 . 1.371(8) ?
  O3 C9 . 1.413(8) ?
  C3 C8 . 1.393(9) ?
  C3 C4 . 1.415(9) ?
  C4 C5 . 1.396(10) ?
  C5 C6 . 1.360(12) ?
  C5 H5 .  .93 ?
  C6 C7 . 1.361(12) ?
  C6 H6 .  .93 ?
  C7 C8 . 1.402(10) ?
  C7 H7 .  .93 ?
  C8 H8 .  .93 ?
  C9 H9A .  .96 ?
  C9 H9B .  .96 ?
  C9 H9C .  .96 ?
  C10 C11 . 1.385(9) ?
  C10 C15 . 1.388(9) ?
  C11 C12 . 1.401(11) ?
  C11 H11 .  .93 ?
  C12 C13 . 1.385(12) ?
  C12 H12 .  .93 ?
  C13 C14 . 1.369(12) ?
  C13 H13 .  .93 ?
  C14 C15 . 1.393(10) ?
  C14 H14 .  .93 ?
  C15 H15 .  .93 ?
  C16 C17 . 1.364(11) ?
  C16 C21 . 1.391(9) ?
  C17 C18 . 1.391(11) ?
  C17 H17 .  .93 ?
  C18 C19 . 1.372(11) ?
  C18 H18 .  .93 ?
  C19 C20 . 1.347(10) ?
  C19 H19 .  .93 ?
  C20 C21 . 1.389(9) ?
  C20 H20 .  .93 ?
  C21 H21 .  .93 ?
  C22 Cl . 1.74 ?
  C22 Cl 2 1.738(12) ?
  C22 H22A .  .97 ?