#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010393.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_2010393
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  23
_journal_page_last  26
_publ_section_title
;
[MoH~4~(dppe)~2~].thf (dppe = Ph~2~PCH~2~CH~2~PPh~2~; thf = Tetrahydrofuran)
;
loop_
_publ_author_name
  'Pombeiro, A.J.L.'
  'Hills, A.'
  'Hughes, D.L.'
  'Richards, R.L.'
_chemical_formula_moiety  'C52 H52 Mo P , C4 H8 O'
_chemical_formula_sum  'C56 H60 Mo O P4'
_chemical_formula_weight  968.9
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 2/n'
_symmetry_space_group_name_Hall  '-P 2yac'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,y,1/2-z'
_cell_length_a  15.7430(10)
_cell_length_b  10.3000(10)
_cell_length_c  15.8300(10)
_cell_angle_alpha  90.
_cell_angle_beta  104.638(7)
_cell_angle_gamma  90.
_cell_volume  2483.5
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.295
_refine_ls_R_factor_obs  0.032
_refine_ls_wR_factor_obs  0.040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
  Mo .2500 .14111(2) 1/4 .03250(10)
  1.0
  C(11a) .00860(10)
  .1101(2) .2120(1) .0448(7) 1.0
  C(12a) -.0432(2) .1792(3) .2540(2) .0640(10)
  1.0
  C(13a) -.1076(2) .1171(3) .2862(2) .0810(10)
  1.0
  C(14a) -.1192(2) -.0144(4) .2753(2) .0820(10)
  1.0
  C(15a) -.0684(2) -.0837(3) .2342(2) .0830(10)
  1.0
  C(16a) -.0038(2) -.0226(3) .2033(2) .0640(10)
  1.0
  C(11b) .05850(10)
  .3547(2) .1555(1) .0430(7) 1.0
  C(12b) -.0237(2) .3805(2) .1022(2) .0549(9) 1.0
  C(13b) -.0534(2) .5065(3) .0849(2) .0660(10)
  1.0
  C(14b) -.0013(2) .6081(3) .1199(2) .0700(10)
  1.0
  C(15b) .0814(2) .5858(3) .1709(2) .0750(10)
  1.0
  C(16b) .1111(2) .4598(2) .1889(2) .0606(9) 1.0
  P(1) .09885(3) .18650(5) .17609(3) .0366(2) 1.0
  C(1) .08050(10)
  .1269(2) .0625(1) .0450(7) 1.0
  C(2) .15920(10)
  .1644(2) .0284(1) .0457(8) 1.0
  P(2) .26071(3) .10064(5) .10217(3) .0368(2) 1.0
  C(21a) .26400(10)
  -.0670(2) .0627(1) .0424(7) 1.0
  C(22a) .2966(2) -.1646(2) .1208(2) .0760(10)
  1.0
  C(23a) .3018(3) -.2909(3) .0935(2) .097(2) 1.0
  C(24a) .2733(2) -.3225(3) .0077(2) .0740(10)
  1.0
  C(25a) .2410(2) -.2283(3) -.0514(2) .0700(10)
  1.0
  C(26a) .2360(2) -.1008(3) -.0245(2) .0595(9) 1.0
  C(21b) .3459(2) .1802(2) .0593(1) .0464(8) 1.0
  C(22b) .3976(2) .1169(3) .0152(2) .0770(10)
  1.0
  C(23b) .4640(2) .1801(4) -.0108(3) .095(2) 1.0
  C(24b) .4792(2) .3063(4) .0055(3) .099(2) 1.0
  C(25b) .4294(3) .3732(3) .0511(3) .115(2) 1.0
  C(26b) .3632(2) .3107(3) .0765(2) .088(2) 1.0
  H(3) .2597(12) .276(2)  .1954(12) .044(5) 1.0
  H(4) .1871(14) .007(2)  .2220(13) .057(7) 1.0
  O(50) -.2500 .4228(14) 1/4 .146(4) 0.4
  C(51) -.1817(18) .507(3)  .3132(15) .176(9) 0.4
  C(52) -.219(2)  .620(3)  .3281(15) .175(9) 0.4
  C(53) -.1911(17) .481(3)  .2361(22) .184(9) 0.4
  C(54) -.1633(16) .578(3)  .2770(24) .193(9) 0.4
  O(55) -.2500 .689(2)  1/4 .215(8) 0.4
  C(61) -.235(5)  .647(4)  .1902(33) .149(13) 0.2
  C(62) -.252(3)  .499(3)  .1846(20) .135(9) 0.2
  C(63) -.190(4)  .634(4)  .2897(33) .153(13) 0.2
  C(64) -.200(4)  .611(6)  .2084(41) .144(19) 0.2
  C(65) -.1883(18) .461(3)  .2816(28) .102(7) 0.2
  H(12a) -.0350 .2732 .2615 .081(9) 1.0
  H(13a) -.1438 .1671 .3165 .083(9) 1.0
  H(14a) -.1645 -.0580 .2974 .114(12) 1.0
  H(15a) -.0777 -.1774 .2262 .112(12) 1.0
  H(16a) .0335 -.0743 .1751 .077(9) 1.0
  H(12b) -.0618 .3082 .0759 .070(8) 1.0
  H(13b) -.1123 .5228 .0476 .099(10) 1.0
  H(14b) -.0228 .6973 .1085 .076(8) 1.0
  H(15b) .1196 .6591 .1948 .127(13) 1.0
  H(16b) .1703 .4449 .2258 .073(8) 1.0
  H(1)a .0272 .1663 .0259 .054(7) 1.0
  H(1)b .0742 .0322 .0614 .039(5) 1.0
  H(2)a .1523 .1280 -.0301 .059(7) 1.0
  H(2)b .1628 .2592 .0257 .048(6) 1.0
  H(22a) .3165 -.1443 .1832 .103(11) 1.0
  H(23a) .3262 -.3385 .1364 .125(14) 1.0
  H(24a) .2761 -.4127 -.0112 .116(12) 1.0
  H(25a) .2214 -.2503 -.1136 .099(10) 1.0
  H(26a) .2120 -.0337 -.0679 .073(8) 1.0
  H(22b) .3874 .0244 .0020 .108(11) 1.0
  H(23b) .5000 .1319 -.0424 .111(12) 1.0
  H(24b) .5259 .3507 -.0140 .141(15) 1.0
  H(25b) .4408 .4653 .0648 .135(14) 1.0
  H(26b) .3274 .3594 .1080 .103(11) 1.0
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 P(1) . . 2.4170(10)
  yes
  Mo P(2) . . 2.4240(10)
  yes
  Mo H(3) . . 1.66(2)  yes
  Mo H(4) . . 1.69(2)  yes
  P(1) C(1) . . 1.852(2) yes
  P(1) C(11a) . . 1.835(2) yes
  P(1) C(11b) . . 1.845(2) yes
  P(2) C(2) . . 1.845(2) yes
  P(2) C(21a) . . 1.841(2) yes
  P(2) C(21b) . . 1.841(2) yes
  C(11a) C(12a) . . 1.374(3) no
  C(11a) C(16a) . . 1.382(3) no
  C(12a) C(13a) . . 1.399(4) no
  C(13a) C(14a) . . 1.371(4) no
  C(14a) C(15a) . . 1.355(4) no
  C(15a) C(16a) . . 1.386(4) no
  C(11b) C(12b) . . 1.381(3) no
  C(11b) C(16b) . . 1.384(3) no
  C(12b) C(13b) . . 1.383(3) no
  C(13b) C(14b) . . 1.359(4) no
  C(14b) C(15b) . . 1.367(4) no
  C(15b) C(16b) . . 1.384(3) no
  C(1) C(2) . . 1.521(3) no
  C(21a) C(22a) . . 1.371(3) no
  C(21a) C(26a) . . 1.384(3) no
  C(22a) C(23a) . . 1.380(4) no
  C(23a) C(24a) . . 1.359(4) no
  C(24a) C(25a) . . 1.355(4) no
  C(25a) C(26a) . . 1.389(4) no
  C(21b) C(22b) . . 1.364(4) no
  C(21b) C(26b) . . 1.385(4) no
  C(22b) C(23b) . . 1.380(4) no
  C(23b) C(24b) . . 1.335(5) no
  C(24b) C(25b) . . 1.377(5) no
  C(25b) C(26b) . . 1.368(4) no