#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008174.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_2008174
_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)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Suzuki, Takayoshi'
  'Imamura, Takeshi'
  'Kaizaki, Sumio'
  'Tricarbonyl[1,1,1-tris(dimethylphosphinomethyl)ethane]molybdenum(0)'
_chemical_formula_moiety  'C14 H27 Mo O3 P3'
_chemical_formula_sum  'C14 H27 Mo O3 P3'
_chemical_formula_iupac  '[Mo (C11 H27 P3) (C O)3]'
_chemical_formula_weight  432.23
_symmetry_cell_setting  monoclinic
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  8.601(2)
_cell_length_b  16.324(4)
_cell_length_c  14.422(2)
_cell_angle_alpha  90
_cell_angle_beta  96.59(2)
_cell_angle_gamma  90
_cell_volume  2011.4(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.427
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
  Mo 0.20286(3) 0.71668(2) 0.71656(2) 0.03995(7) Uani . 1.00 . . Mo
  P1 0.47650(10)
  0.74316(6) 0.78765(7) 0.0529(3) Uani . 1.00 . . P
  P2 0.32910(10)
  0.60470(6) 0.63698(6) 0.0482(2) Uani . 1.00 . . P
  P3 0.20610(10)
  0.61574(7) 0.84528(7) 0.0582(3) Uani . 1.00 . . P
  O1 -0.1266(3) 0.6600(3) 0.6254(3) 0.1060(10)
  Uani . 1.00 . . O
  O2 0.0411(6) 0.8414(2) 0.8385(3) 0.116(2) Uani . 1.00 . . O
  O3 0.2302(5) 0.8476(2) 0.5603(2) 0.0910(10)
  Uani . 1.00 . . O
  C1 0.6466(5) 0.5060(3) 0.8517(3) 0.0690(10)
  Uani . 1.00 . . C
  C2 0.5197(4) 0.5674(2) 0.8136(2) 0.0465(9) Uani . 1.00 . . C
  C3 0.5993(4) 0.6510(2) 0.8094(3) 0.0550(10)
  Uani . 1.00 . . C
  C4 0.4533(5) 0.5363(2) 0.7163(3) 0.0650(10)
  Uani . 1.00 . . C
  C5 0.3950(4) 0.5683(2) 0.8826(3) 0.0590(10)
  Uani . 1.00 . . C
  C6 0.5012(8) 0.7919(3) 0.9019(4) 0.114(2) Uani . 1.00 . . C
  C7 0.6034(6) 0.8077(3) 0.7248(5) 0.109(2) Uani . 1.00 . . C
  C8 0.4588(6) 0.6323(4) 0.5518(3) 0.091(2) Uani . 1.00 . . C
  C9 0.2044(6) 0.5299(3) 0.5702(4) 0.092(2) Uani . 1.00 . . C
  C10 0.0828(6) 0.5263(4) 0.8237(5) 0.119(2) Uani . 1.00 . . C
  C11 0.1426(8) 0.6494(4) 0.9554(4) 0.127(3) Uani . 1.00 . . C
  C21 -0.0068(4) 0.6819(3) 0.6589(3) 0.0640(10)
  Uani . 1.00 . . C
  C22 0.1051(6) 0.7975(2) 0.7935(3) 0.0710(10)
  Uani . 1.00 . . C
  C23 0.2193(5) 0.7986(2) 0.6176(2) 0.0542(10) Uani . 1.00 . . C
  H1 0.7289 0.4975 0.8087 0.0739 Uiso . 1.00 . . H
  H2 0.6063 0.4487 0.8711 0.0739 Uiso . 1.00 . . H
  H3 0.6933 0.5248 0.9240 0.0739 Uiso . 1.00 . . H
  H4 0.6758 0.6602 0.8589 0.0739 Uiso . 1.00 . . H
  H5 0.6635 0.6427 0.7628 0.0739 Uiso . 1.00 . . H
  H6 0.5422 0.5217 0.6849 0.0817 Uiso . 1.00 . . H
  H7 0.3950 0.4883 0.7250 0.0817 Uiso . 1.00 . . H
  H8 0.3773 0.5135 0.9015 0.0725 Uiso . 1.00 . . H
  H9 0.4408 0.5977 0.9384 0.0725 Uiso . 1.00 . . H
  H10 0.4624 0.8468 0.8988 0.1398 Uiso . 1.00 . . H
  H11 0.6008 0.7887 0.9315 0.1398 Uiso . 1.00 . . H
  H12 0.4306 0.7627 0.9431 0.1398 Uiso . 1.00 . . H
  H13 0.6980 0.8184 0.7609 0.1239 Uiso . 1.00 . . H
  H14 0.6236 0.7802 0.6677 0.1239 Uiso . 1.00 . . H
  H15 0.5507 0.8581 0.7068 0.1239 Uiso . 1.00 . . H
  H16 0.4013 0.6526 0.4960 0.1092 Uiso . 1.00 . . H
  H17 0.5198 0.5865 0.5366 0.1092 Uiso . 1.00 . . H
  H18 0.5302 0.6750 0.5762 0.1092 Uiso . 1.00 . . H
  H19 0.1393 0.5549 0.5203 0.1106 Uiso . 1.00 . . H
  H20 0.1353 0.5031 0.6101 0.1106 Uiso . 1.00 . . H
  H21 0.2645 0.4877 0.5455 0.1106 Uiso . 1.00 . . H
  H22 0.0721 0.4973 0.8798 0.1368 Uiso . 1.00 . . H
  H23 -0.0183 0.5405 0.7941 0.1368 Uiso . 1.00 . . H
  H24 0.1290 0.4885 0.7820 0.1368 Uiso . 1.00 . . H
  H25 0.1278 0.6045 0.9950 0.1458 Uiso . 1.00 . . H
  H26 0.2198 0.6856 0.9879 0.1458 Uiso . 1.00 . . H
  H27 0.0464 0.6797 0.9448 0.1458 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
  Mo 0.04310(10)
  0.04030(10)
  0.03640(10)
  0.00770(10)
  0.00422(9) 0.00330(10)
  P1 0.0601(5) 0.0430(5) 0.0514(5) -0.0064(4) -0.0121(4) 0.0026(4)
  P2 0.0452(4) 0.0528(5) 0.0455(4) 0.0062(4) 0.0003(3) -0.0109(4)
  P3 0.0508(5) 0.0630(6) 0.0643(6) 0.0140(4) 0.0223(4) 0.0251(5)
  O1 0.047(2) 0.164(4) 0.105(3) -0.014(2) -0.001(2) 0.007(3)
  O2 0.193(4) 0.074(2) 0.093(3) 0.050(3) 0.068(3) 0.004(2)
  O3 0.136(3) 0.075(2) 0.058(2) -0.018(2) -0.012(2) 0.026(2)
  C1 0.054(2) 0.069(3) 0.082(3) 0.019(2) 0.001(2) 0.018(2)
  C2 0.038(2) 0.046(2) 0.055(2) 0.0080(10)
  0.0050(10)
  0.0090(10)
  C3 0.039(2) 0.063(2) 0.060(2) 0.000(2) -0.0010(10)
  0.009(2)
  C4 0.064(2) 0.058(2) 0.070(2) 0.024(2) -0.004(2) -0.015(2)
  C5 0.052(2) 0.057(2) 0.068(2) 0.009(2) 0.012(2) 0.026(2)
  C6 0.148(6) 0.090(4) 0.088(4) 0.027(4) -0.051(4) -0.043(3)
  C7 0.082(3) 0.083(3) 0.157(6) -0.032(3) -0.013(3) 0.057(4)
  C8 0.087(3) 0.125(5) 0.067(3) 0.026(3) 0.035(2) -0.004(3)
  C9 0.096(3) 0.069(3) 0.101(4) 0.005(3) -0.033(3) -0.034(3)
  C10 0.060(3) 0.099(4) 0.194(7) -0.021(3) 0.004(3) 0.070(4)
  C11 0.149(6) 0.157(6) 0.086(4) 0.076(5) 0.068(4) 0.054(4)
  C21 0.044(2) 0.086(3) 0.061(2) 0.008(2) 0.005(2) 0.009(2)
  C22 0.106(3) 0.052(2) 0.058(2) 0.030(2) 0.022(2) 0.009(2)
  C23 0.068(2) 0.050(2) 0.041(2) 0.000(2) -0.006(2) 0.0040(10)
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
  Mo P1 . . 2.4940(10)
  yes
  Mo P2 . . 2.4747(9) yes
  Mo P3 . . 2.4800(10)
  yes
  Mo C21 . . 1.981(4) yes
  Mo C22 . . 1.973(4) yes
  Mo C23 . . 1.973(4) yes
  P1 C3 . . 1.844(4) no
  P1 C6 . . 1.819(5) no
  P1 C7 . . 1.830(5) no
  P2 C4 . . 1.848(4) no
  P2 C8 . . 1.809(5) no
  P2 C9 . . 1.825(4) no
  P3 C5 . . 1.824(4) no
  P3 C10 . . 1.811(6) no
  P3 C11 . . 1.823(5) no
  O1 C21 . . 1.144(5) yes
  O2 C22 . . 1.149(5) yes
  O3 C23 . . 1.160(4) yes
  C1 C2 . . 1.537(5) no
  C2 C3 . . 1.531(5) no
  C2 C4 . . 1.539(5) no
  C2 C5 . . 1.545(5) no
  C1 H1 . . 1.003 no
  C1 H2 . . 1.047 no
  C1 H3 . . 1.116 no
  C3 H4 . . 0.926 no
  C3 H5 . . 0.928 no
  C4 H6 . . 0.962 no
  C4 H7 . . 0.947 no
  C5 H8 . . 0.953 no
  C5 H9 . . 0.980 no
  C6 H10 . . 0.955 no
  C6 H11 . . 0.913 no
  C6 H12 . . 1.016 no
  C7 H13 . . 0.931 no
  C7 H14 . . 0.971 no
  C7 H15 . . 0.960 no
  C8 H16 . . 0.954 no
  C8 H17 . . 0.952 no
  C8 H18 . . 0.968 no
  C9 H19 . . 0.952 no
  C9 H20 . . 0.977 no
  C9 H21 . . 0.955 no
  C10 H22 . . 0.951 no
  C10 H23 . . 0.952 no
  C10 H24 . . 0.977 no
  C11 H25 . . 0.947 no
  C11 H26 . . 0.968 no
  C11 H27 . . 0.961 no
_cod_database_code 2008174