#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008175.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_2008175
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
Tricarbonyl{1,1,1-tris(dimethylphosphinomethyl)ethane}chromium(0),
-molybdenum(0) and -tungsten(0)
;
loop_
_publ_author_name
  'Suzuki, Takayoshi'
  'Imamura, Takeshi'
  'Kaizaki, Sumio'
  'Tricarbonyl[1,1,1-tris(dimethylphosphinomethyl)ethane]tungsten(0)'
_chemical_formula_moiety  'C14 H27 O3 P3 W'
_chemical_formula_sum  'C14 H27 O3 P3 W'
_chemical_formula_iupac  '[W (C11 H27 P3) (C O)3]'
_chemical_formula_weight  520.14
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  8.5660(10)
_cell_length_b  16.281(2)
_cell_length_c  14.410(2)
_cell_angle_alpha  90
_cell_angle_beta  96.770(10)
_cell_angle_gamma  90
_cell_volume  1995.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.731
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  W 0.20379(2) 0.717214(9) 0.216790(10)
  0.03884(4) Uani . 1.00 . . W
  P1 0.32930(10)
  0.60443(7) 0.13744(8) 0.0451(3) Uani . 1.00 . . P
  P2 0.20590(10)
  0.61614(8) 0.34541(9) 0.0547(3) Uani . 1.00 . . P
  P3 0.47830(10)
  0.74296(7) 0.28842(8) 0.0495(3) Uani . 1.00 . . P
  O1 0.0443(7) 0.8428(3) 0.3404(3) 0.113(2) Uani . 1.00 . . O
  O2 0.2324(5) 0.8476(2) 0.0601(3) 0.0860(10)
  Uani . 1.00 . . O
  O3 -0.1273(4) 0.6614(3) 0.1247(3) 0.101(2) Uani . 1.00 . . O
  C1 0.6465(5) 0.5045(3) 0.3538(4) 0.0640(10)
  Uani . 1.00 . . C
  C2 0.5207(4) 0.5669(2) 0.3145(3) 0.0442(10) Uani . 1.00 . . C
  C3 0.4522(5) 0.5355(3) 0.2181(3) 0.0600(10)
  Uani . 1.00 . . C
  C4 0.3972(5) 0.5693(3) 0.3840(3) 0.0550(10)
  Uani . 1.00 . . C
  C5 0.6026(5) 0.6500(3) 0.3096(3) 0.0510(10)
  Uani . 1.00 . . C
  C6 0.4601(7) 0.6321(4) 0.0522(4) 0.084(2) Uani . 1.00 . . C
  C7 0.2024(7) 0.5293(3) 0.0705(4) 0.078(2) Uani . 1.00 . . C
  C8 0.0815(7) 0.5257(4) 0.3231(6) 0.115(3) Uani . 1.00 . . C
  C9 0.1421(9) 0.6506(5) 0.4551(5) 0.118(3) Uani . 1.00 . . C
  C10 0.4989(10) 0.7919(4) 0.4024(5) 0.103(2) Uani . 1.00 . . C
  C11 0.6055(7) 0.8071(4) 0.2272(6) 0.103(2) Uani . 1.00 . . C
  C21 0.1064(7) 0.7981(3) 0.2946(4) 0.065(2) Uani . 1.00 . . C
  C22 0.2203(6) 0.7990(3) 0.1169(3) 0.0530(10)
  Uani . 1.00 . . C
  C23 -0.0062(5) 0.6829(3) 0.1596(3) 0.0600(10)
  Uani . 1.00 . . C
  H1 0.6990 0.5183 0.4322 0.0670 Uiso . 1.00 . . H
  H2 0.7256 0.5047 0.3140 0.0670 Uiso . 1.00 . . H
  H3 0.5965 0.4441 0.3517 0.0670 Uiso . 1.00 . . H
  H4 0.5471 0.5209 0.1880 0.0670 Uiso . 1.00 . . H
  H5 0.3862 0.4796 0.2282 0.0670 Uiso . 1.00 . . H
  H6 0.3789 0.5073 0.3964 0.0670 Uiso . 1.00 . . H
  H7 0.4511 0.6005 0.4538 0.0670 Uiso . 1.00 . . H
  H8 0.6678 0.6606 0.3719 0.0670 Uiso . 1.00 . . H
  H9 0.6657 0.6453 0.2538 0.0670 Uiso . 1.00 . . H
  H10 0.5536 0.6596 0.0834 0.0964 Uiso . 1.00 . . H
  H11 0.4105 0.6715 0.0080 0.0964 Uiso . 1.00 . . H
  H12 0.4925 0.5866 0.0201 0.0964 Uiso . 1.00 . . H
  H13 0.2768 0.4975 0.0351 0.0670 Uiso . 1.00 . . H
  H14 0.1388 0.5607 0.0027 0.0670 Uiso . 1.00 . . H
  H15 0.1153 0.5123 0.1211 0.0670 Uiso . 1.00 . . H
  H16 0.1280 0.4886 0.2764 0.1453 Uiso . 1.00 . . H
  H17 -0.0208 0.5394 0.2900 0.1453 Uiso . 1.00 . . H
  H18 0.0701 0.4940 0.3743 0.1453 Uiso . 1.00 . . H
  H19 0.0333 0.6488 0.4545 0.1289 Uiso . 1.00 . . H
  H20 0.1911 0.6178 0.5066 0.1289 Uiso . 1.00 . . H
  H21 0.1777 0.7069 0.4686 0.1289 Uiso . 1.00 . . H
  H22 0.4515 0.7639 0.4576 0.0670 Uiso . 1.00 . . H
  H23 0.4636 0.8496 0.3968 0.0670 Uiso . 1.00 . . H
  H24 0.5998 0.7980 0.4229 0.0670 Uiso . 1.00 . . H
  H25 0.7096 0.8201 0.2762 0.0670 Uiso . 1.00 . . H
  H26 0.5451 0.8616 0.2303 0.0670 Uiso . 1.00 . . H
  H27 0.6175 0.7966 0.1763 0.0670 Uiso . 1.00 . . 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
  W 0.04156(9) 0.03825(9) 0.03656(9) 0.00703(6) 0.00402(6) 0.00334(6)
  P1 0.0429(5) 0.0476(5) 0.0437(5) 0.0050(4) 0.0005(4) -0.0091(4)
  P2 0.0474(6) 0.0574(6) 0.0629(7) 0.0126(5) 0.0217(5) 0.0240(6)
  P3 0.0555(6) 0.0394(5) 0.0495(6) -0.0059(5) -0.0110(5) 0.0022(5)
  O1 0.187(5) 0.070(3) 0.094(3) 0.052(3) 0.069(3) 0.007(2)
  O2 0.129(3) 0.069(2) 0.057(2) -0.009(2) -0.006(2) 0.027(2)
  O3 0.044(2) 0.151(4) 0.105(3) -0.012(2) -0.006(2) 0.006(3)
  C1 0.050(2) 0.061(3) 0.078(3) 0.018(2) 0.000(2) 0.016(2)
  C2 0.037(2) 0.043(2) 0.052(2) 0.0050(10)
  0.003(2) 0.007(2)
  C3 0.056(2) 0.057(3) 0.064(3) 0.023(2) -0.005(2) -0.014(2)
  C4 0.049(2) 0.056(2) 0.060(3) 0.010(2) 0.010(2) 0.026(2)
  C5 0.039(2) 0.057(2) 0.055(2) -0.003(2) 0.000(2) 0.006(2)
  C6 0.096(4) 0.099(4) 0.065(3) 0.019(3) 0.044(3) 0.006(3)
  C7 0.076(3) 0.071(3) 0.079(4) -0.001(3) -0.016(3) -0.029(3)
  C8 0.057(3) 0.096(5) 0.189(8) -0.027(3) -0.005(4) 0.073(5)
  C9 0.137(6) 0.152(7) 0.078(4) 0.079(5) 0.065(4) 0.051(4)
  C10 0.138(6) 0.078(4) 0.079(4) 0.021(4) -0.051(4) -0.034(3)
  C11 0.072(4) 0.074(4) 0.155(7) -0.025(3) -0.013(4) 0.056(4)
  C21 0.095(4) 0.047(2) 0.056(3) 0.020(2) 0.023(3) 0.005(2)
  C22 0.063(3) 0.049(2) 0.043(2) 0.000(2) -0.007(2) 0.001(2)
  C23 0.041(2) 0.080(3) 0.059(3) 0.009(2) 0.003(2) 0.008(2)
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 . . 2.4750(10)
  yes
  W P2 . . 2.4770(10)
  yes
  W P3 . . 2.4900(10)
  yes
  W C21 . . 1.977(5) yes
  W C22 . . 1.979(4) yes
  W C23 . . 1.969(5) yes
  P1 C3 . . 1.852(4) no
  P1 C6 . . 1.814(5) no
  P1 C7 . . 1.833(5) no
  P2 C4 . . 1.833(4) no
  P2 C8 . . 1.824(6) no
  P2 C9 . . 1.821(6) no
  P3 C5 . . 1.855(4) no
  P3 C10 . . 1.815(6) no
  P3 C11 . . 1.811(6) no
  O1 C21 . . 1.153(6) yes
  O2 C22 . . 1.151(5) yes
  O3 C23 . . 1.153(6) yes
  C1 C2 . . 1.539(5) no
  C2 C3 . . 1.531(6) no
  C2 C4 . . 1.540(6) no
  C2 C5 . . 1.529(6) no
  C1 H1 . . 1.188 no
  C1 H2 . . 0.938 no
  C1 H3 . . 1.071 no
  C3 H4 . . 0.994 no
  C3 H5 . . 1.091 no
  C4 H6 . . 1.041 no
  C4 H7 . . 1.172 no
  C5 H8 . . 1.015 no
  C5 H9 . . 1.023 no
  C6 H10 . . 0.980 no
  C6 H11 . . 0.966 no
  C6 H12 . . 0.933 no
  C7 H13 . . 1.005 no
  C7 H14 . . 1.176 no
  C7 H15 . . 1.138 no
  C8 H16 . . 1.019 no
  C8 H17 . . 0.973 no
  C8 H18 . . 0.914 no
  C9 H19 . . 0.931 no
  C9 H20 . . 0.969 no
  C9 H21 . . 0.979 no
  C10 H22 . . 1.040 no
  C10 H23 . . 0.988 no
  C10 H24 . . 0.886 no
  C11 H25 . . 1.091 no
  C11 H26 . . 1.031 no
  C11 H27 . . 0.773 no