#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011367.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_2011367
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e378
_journal_page_last  e379
_publ_section_title
;
Hemipentane and ditetrahydrofuran solvates of
trans-dichlorobis[1,2-ethandiylbis(diphenylphosphine)-P,P']molybdenum(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Filippou, Alexander, C.'
  'Portius, Peter'
  'Philippopoulos, Athanassios, I.'
  'Kociok-K\"ohn, Gabriele'
  'Ziemer, Burkhard'
_chemical_formula_moiety  'C52 H48 Cl2 Mo P4, 2C4 H8 O'
_chemical_formula_sum  'C60 H64 Cl2 Mo O2 P4'
_chemical_formula_iupac  '[Mo Cl2 (C26 H24 P2)2], 2C4 H8 O'
_chemical_formula_weight  1107.83
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  11.3197(11)
_cell_length_b  13.4052(14)
_cell_length_c  17.455(2)
_cell_angle_alpha  90.00
_cell_angle_beta  96.093(11)
_cell_angle_gamma  90.00
_cell_volume  2633.7(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.397
_diffrn_ambient_temperature  180(2)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1  -.2744(2)  -.09477(17)  -.10487(14)  .0253(5) Uani d . 1 . . C
  C2  -.3390(2)  -.05496(19)  -.17043(15)  .0316(6) Uani d . 1 . . C
  H2  -.2998  -.0389  -.2143  .038 Uiso calc R 1 . . H
  C3  -.4607(2)  -.0387(2)  -.17162(18)  .0422(7) Uani d . 1 . . C
  H3  -.5040  -.0109  -.2162  .051 Uiso calc R 1 . . H
  C4  -.5185(2)  -.0625(2)  -.10882(19)  .0436(7) Uani d . 1 . . C
  H4  -.6013  -.0505  -.1097  .052 Uiso calc R 1 . . H
  C5  -.4558(2)  -.1042(2)  -.04412(18)  .0388(7) Uani d . 1 . . C
  H5  -.4963  -.1229  -.0013  .047 Uiso calc R 1 . . H
  C6  -.3340(2)  -.11877(19)  -.04172(15)  .0303(5) Uani d . 1 . . C
  H6  -.2911  -.1453  .0034  .036 Uiso calc R 1 . . H
  C7  -.0943(2)  -.24637(18)  -.09879(13)  .0255(5) Uani d . 1 . . C
  C8  -.1893(2)  -.31124(19)  -.11594(16)  .0337(6) Uani d . 1 . . C
  H8  -.2671  -.2854  -.1285  .040 Uiso calc R 1 . . H
  C9  -.1708(3)  -.4140(2)  -.11482(18)  .0420(7) Uani d . 1 . . C
  H9  -.2361  -.4579  -.1264  .050 Uiso calc R 1 . . H
  C10  -.0582(3)  -.4523(2)  -.09695(17)  .0398(7) Uani d . 1 . . C
  H10  -.0460  -.5224  -.0959  .048 Uiso calc R 1 . . H
  C11  .0361(3)  -.3890(2)  -.08070(17)  .0403(7) Uani d . 1 . . C
  H11  .1138  -.4155  -.0690  .048 Uiso calc R 1 . . H
  C12  .0190(2)  -.28608(19)  -.08119(16)  .0335(6) Uani d . 1 . . C
  H12  .0849  -.2428  -.0695  .040 Uiso calc R 1 . . H
  C13  -.0666(2)  -.07568(18)  -.19102(13)  .0259(5) Uani d . 1 . . C
  H13A  .0133  -.1039  -.1953  .031 Uiso calc R 1 . . H
  H13B  -.1222  -.1062  -.2320  .031 Uiso calc R 1 . . H
  C14  .1449(2)  -.20764(18)  .13228(14)  .0281(5) Uani d . 1 . . C
  C15  .2447(2)  -.2041(2)  .09352(17)  .0395(6) Uani d . 1 . . C
  H15  .2501  -.1559  .0542  .047 Uiso calc R 1 . . H
  C16  .3383(3)  -.2712(3)  .11179(18)  .0490(8) Uani d . 1 . . C
  H16  .4069  -.2682  .0849  .059 Uiso calc R 1 . . H
  C17  .3311(3)  -.3417(2)  .16882(19)  .0458(7) Uani d . 1 . . C
  H17  .3938  -.3881  .1803  .055 Uiso calc R 1 . . H
  C18  .2332(3)  -.3447(2)  .20896(19)  .0441(7) Uani d . 1 . . C
  H18  .2289  -.3922  .2490  .053 Uiso calc R 1 . . H
  C19  .1403(2)  -.2781(2)  .19089(17)  .0382(6) Uani d . 1 . . C
  H19  .0728  -.2806  .2188  .046 Uiso calc R 1 . . H
  C20  -.1049(2)  -.18610(18)  .13252(14)  .0259(5) Uani d . 1 . . C
  C21  -.1917(2)  -.1512(2)  .17613(16)  .0381(6) Uani d . 1 . . C
  H21  -.1808  -.0892  .2022  .046 Uiso calc R 1 . . H
  C22  -.2945(3)  -.2062(3)  .18209(19)  .0514(8) Uani d . 1 . . C
  H22  -.3538  -.1811  .2116  .062 Uiso calc R 1 . . H
  C23  -.3107(3)  -.2973(3)  .14507(19)  .0503(8) Uani d . 1 . . C
  H23  -.3805  -.3350  .1498  .060 Uiso calc R 1 . . H
  C24  -.2256(3)  -.3330(2)  .10151(18)  .0432(7) Uani d . 1 . . C
  H24  -.2369  -.3953  .0758  .052 Uiso calc R 1 . . H
  C25  -.1231(2)  -.27803(19)  .09508(15)  .0315(6) Uani d . 1 . . C
  H25  -.0646  -.3031  .0649  .038 Uiso calc R 1 . . H
  C26  .0625(2)  -.03727(19)  .20475(14)  .0310(6) Uani d . 1 . . C
  H26A  .0021  -.0513  .2404  .037 Uiso calc R 1 . . H
  H26B  .1405  -.0590  .2304  .037 Uiso calc R 1 . . H
  C27  .5564(3)  .3270(3)  .1901(2)  .0569(9) Uani d . 1 . . C
  H27A  .5165  .2612  .1885  .068 Uiso calc R 1 . . H
  H27B  .5889  .3411  .2439  .068 Uiso calc R 1 . . H
  C28  .6540(3)  .3272(3)  .1384(2)  .0693(11) Uani d . 1 . . C
  H28A  .7291  .3518  .1662  .083 Uiso calc R 1 . . H
  H28B  .6672  .2593  .1187  .083 Uiso calc R 1 . . H
  C29  .6129(4)  .3936(5)  .0761(3)  .108(2) Uani d D 1 . . C
  H29A  .6649  .4531  .0769  .129 Uiso calc R 1 . . H
  H29B  .6151  .3593  .0260  .129 Uiso calc R 1 . . H
  C30  .4928(4)  .4234(4)  .0856(2)  .0745(12) Uani d D 1 . . C
  H30A  .4819  .4955  .0744  .089 Uiso calc R 1 . . H
  H30B  .4356  .3855  .0499  .089 Uiso calc R 1 . . H
  P1  -.11330(5)  -.11024(4)  -.09633(3)  .02144(15) Uani d . 1 . . P
  P2  .02695(5)  -.11315(4)  .11497(3)  .02242(15) Uani d . 1 . . P
  Mo  .0000  .0000  .0000  .01831(10) Uani d S 1 . . Mo
  O  .4741(2)  .4033(2)  .16214(13)  .0627(7) Uani d . 1 . . O
  Cl  -.17261(5)  .05089(4)  .06254(3)  .02631(15) Uani d . 1 . . 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
  C1  .0237(11)  .0177(11)  .0342(13)  -.0022(9)  .0012(10)  -.0084(10)
  C2  .0322(13)  .0280(13)  .0332(13)  .0002(11)  -.0024(11)  -.0040(11)
  C3  .0307(14)  .0390(16)  .0536(18)  .0033(12)  -.0111(13)  -.0068(14)
  C4  .0228(13)  .0403(16)  .067(2)  .0010(11)  .0009(13)  -.0145(15)
  C5  .0321(14)  .0354(15)  .0509(17)  -.0061(11)  .0132(12)  -.0138(13)
  C6  .0284(13)  .0265(13)  .0361(14)  -.0036(10)  .0036(11)  -.0064(11)
  C7  .0317(12)  .0195(12)  .0252(12)  .0014(10)  .0027(10)  -.0013(9)
  C8  .0344(14)  .0232(13)  .0423(15)  -.0004(11)  -.0014(11)  -.0047(11)
  C9  .0460(16)  .0234(14)  .0563(18)  -.0063(12)  .0042(14)  -.0059(12)
  C10  .0567(18)  .0181(13)  .0458(16)  .0049(12)  .0105(13)  .0017(12)
  C11  .0389(15)  .0295(14)  .0525(17)  .0116(12)  .0046(13)  .0028(13)
  C12  .0324(13)  .0238(13)  .0441(15)  .0014(11)  .0033(11)  -.0019(11)
  C13  .0277(12)  .0254(12)  .0246(12)  .0007(10)  .0033(9)  -.0032(10)
  C14  .0289(12)  .0217(12)  .0322(13)  -.0007(10)  -.0032(10)  .0023(10)
  C15  .0374(14)  .0411(16)  .0398(15)  .0092(12)  .0039(12)  .0103(13)
  C16  .0390(16)  .058(2)  .0500(18)  .0185(14)  .0037(14)  .0065(15)
  C17  .0408(16)  .0334(15)  .0598(19)  .0128(13)  -.0107(14)  .0026(14)
  C18  .0457(17)  .0247(14)  .0584(19)  -.0030(12)  -.0112(14)  .0162(13)
  C19  .0349(14)  .0302(14)  .0489(16)  -.0023(11)  .0011(12)  .0158(12)
  C20  .0258(12)  .0241(12)  .0274(12)  -.0006(10)  .0004(10)  .0088(10)
  C21  .0382(15)  .0376(15)  .0401(15)  .0009(12)  .0114(12)  .0069(12)
  C22  .0347(15)  .064(2)  .058(2)  .0063(15)  .0178(14)  .0200(17)
  C23  .0309(15)  .058(2)  .061(2)  -.0148(14)  -.0021(14)  .0254(17)
  C24  .0397(15)  .0377(16)  .0499(17)  -.0141(13)  -.0069(13)  .0107(14)
  C25  .0328(13)  .0272(13)  .0338(13)  -.0027(10)  .0001(11)  .0064(11)
  C26  .0421(14)  .0270(13)  .0233(12)  -.0049(11)  .0007(11)  .0024(10)
  C27  .064(2)  .052(2)  .055(2)  .0090(16)  .0099(17)  .0110(16)
  C28  .054(2)  .077(3)  .079(3)  .0112(19)  .0151(19)  .019(2)
  C29  .096(4)  .138(5)  .097(4)  .046(3)  .048(3)  .057(4)
  C30  .078(3)  .091(3)  .055(2)  .022(2)  .0090(19)  .018(2)
  P1  .0224(3)  .0172(3)  .0245(3)  .0002(2)  .0016(2)  -.0027(2)
  P2  .0245(3)  .0185(3)  .0242(3)  -.0010(2)  .0024(2)  .0022(2)
  Mo  .01917(16)  .01492(16)  .02092(16)  -.00038(10)  .00245(11)  -.00078(10)
  O  .0626(15)  .0755(17)  .0507(14)  .0217(13)  .0086(11)  .0092(12)
  Cl  .0232(3)  .0258(3)  .0307(3)  .0019(2)  .0063(2)  -.0016(2)
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
  C1 C6 . 1.390(4) ?
  C1 C2 . 1.397(4) ?
  C1 P1 . 1.825(2) ?
  C2 C3 . 1.393(4) ?
  C3 C4 . 1.372(4) ?
  C4 C5 . 1.386(4) ?
  C5 C6 . 1.389(4) ?
  C7 C8 . 1.391(3) ?
  C7 C12 . 1.392(4) ?
  C7 P1 . 1.838(2) ?
  C8 C9 . 1.393(4) ?
  C9 C10 . 1.379(4) ?
  C10 C11 . 1.369(4) ?
  C11 C12 . 1.393(4) ?
  C13 C26 3 1.534(3) ?
  C13 P1 . 1.847(2) ?
  C14 C15 . 1.379(4) ?
  C14 C19 . 1.398(4) ?
  C14 P2 . 1.842(2) ?
  C15 C16 . 1.400(4) ?
  C16 C17 . 1.381(4) ?
  C17 C18 . 1.373(5) ?
  C18 C19 . 1.389(4) ?
  C20 C21 . 1.387(4) ?
  C20 C25 . 1.400(4) ?
  C20 P2 . 1.837(2) ?
  C21 C22 . 1.390(4) ?
  C22 C23 . 1.385(5) ?
  C23 C24 . 1.375(5) ?
  C24 C25 . 1.389(4) ?
  C26 C13 3 1.534(3) ?
  C26 P2 . 1.876(3) ?
  C27 O . 1.435(4) ?
  C27 C28 . 1.499(5) ?
  C28 C29 . 1.444(6) ?
  C29 C30 . 1.443(6) ?
  C30 O . 1.402(4) ?
  P1 Mo . 2.4896(6) ?
  P2 Mo . 2.5082(6) ?
  Mo Cl . 2.4346(5) ?
  Mo Cl 3 2.4346(5) ?
  Mo P1 3 2.4896(6) ?
  Mo P2 3 2.5082(6) ?