#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007267.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_2007267
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_publ_section_title
;
\m-Chloro-(\m-dicyclohexylphosphanido)bis[tricarbonyl(triphenylphosphine)-
rhenium]
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
_[local]_cod_cif_authors_sg_Hall '-P 2y1'
loop_
_publ_author_name
  'Fl\"orke, Ulrich'
_chemical_formula_moiety  '[Re2 Cl (C12 H22 P )(C18 H15 P )2 (C O )6 ]'
_chemical_formula_sum  'C54 H52 Cl O6 P3 Re2'
_chemical_formula_weight  1297.72
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
_cell_length_a  10.228(4)
_cell_length_b  25.010(9)
_cell_length_c  10.823(5)
_cell_angle_alpha  90.00
_cell_angle_beta  114.59(3)
_cell_angle_gamma  90.00
_cell_volume  2517.5(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.712
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0469
_refine_ls_wR_factor_obs  .0903
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
  Re1  .02248(3)  .171788(15)  .16439(3)  .02791(11) Uani d . 1 . Re
  Cl1  .1943(3)  .2500  .2770(3)  .0367(8) Uani d S 1 . Cl
  P1  -.1306(3)  .2500  .0470(3)  .0287(7) Uani d S 1 . P
  P2  .1893(3)  .10124(11)  .2913(3)  .0352(6) Uani d . 1 . P
  C1  -.1128(10)  .1192(4)  .0717(9)  .038(2) Uani d . 1 . C
  O1  -.1975(8)  .0869(3)  .0106(7)  .052(2) Uani d . 1 . O
  C2  .0943(9)  .1703(4)  .0202(9)  .036(2) Uani d . 1 . C
  O2  .1294(8)  .1699(3)  -.0668(7)  .058(2) Uani d . 1 . O
  C3  -.0494(10)  .1756(5)  .3079(10)  .047(3) Uani d . 1 . C
  O3  -.0917(11)  .1760(4)  .3901(9)  .084(3) Uani d . 1 . O
  C11  -.1706(14)  .2500  -.1385(12)  .039(3) Uani d S 1 . C
  H11A  -.0763(14)  .2500  -.1417(12)  .047 Uiso calc SR 1 . H
  C12  -.2472(11)  .2995(5)  -.2188(9)  .054(3) Uani d . 1 . C
  H12A  -.1976(11)  .3314(5)  -.1716(9)  .064 Uiso calc R 1 . H
  H12B  -.3448(11)  .3007(5)  -.2256(9)  .064 Uiso calc R 1 . H
  C13  -.2505(16)  .2983(5)  -.3622(10)  .075(4) Uani d . 1 . C
  H13A  -.3004(16)  .3298(5)  -.4117(10)  .090 Uiso calc R 1 . H
  H13B  -.1527(16)  .2996(5)  -.3548(10)  .090 Uiso calc R 1 . H
  C14  -.323(3)  .2500  -.4393(17)  .095(7) Uani d S 1 . C
  H14A  -.423(3)  .2500  -.4542(17)  .113 Uiso calc SR 1 . H
  H14B  -.319(3)  .2500  -.5272(17)  .113 Uiso calc SR 1 . H
  C21  -.3127(16)  .2500  .053(2)  .062(5) Uani d S 1 . C
  C24  -.572(3)  .2500  .096(3)  .127(9) Uiso d S 1 . C
  C22  -.3877(15)  .2008(6)  .0278(16)  .034(4) Uiso d P  .59(2) 1 C
  H22A  -.3294(15)  .1749(6)  .0949(16)  .080 Uiso calc PR  .59(2) 1 H
  H22B  -.4003(15)  .1877(6)  -.0608(16)  .080 Uiso calc PR  .59(2) 1 H
  C23  -.532(3)  .2040(12)  .032(3)  .101(10) Uiso d P  .59(2) 1 C
  H23A  -.604(3)  .2019(12)  -.061(3)  .080 Uiso calc PR  .59(2) 1 H
  H23B  -.543(3)  .1719(12)  .077(3)  .080 Uiso calc PR  .59(2) 1 H
  C25  -.343(3)  .2122(14)  .139(4)  .080(12) Uiso d P  .41(2) 2 C
  H25A  -.281(3)  .2210(14)  .232(4)  .080 Uiso calc PR  .41(2) 2 H
  H25B  -.314(3)  .1770(14)  .121(4)  .080 Uiso calc PR  .41(2) 2 H
  C26  -.499(2)  .2083(9)  .125(2)  .033(6) Uiso d P  .41(2) 2 C
  H26A  -.548(2)  .1818(9)  .056(2)  .080 Uiso calc PR  .41(2) 2 H
  H26B  -.495(2)  .1950(9)  .211(2)  .080 Uiso calc PR  .41(2) 2 H
  C31  .1019(10)  .0360(4)  .2843(10)  .044(2) Uani d . 1 . C
  C32  -.0137(12)  .0344(5)  .3175(11)  .055(3) Uani d . 1 . C
  H32  -.0476(12)  .0663(5)  .3375(11)  .066 Uiso calc R 1 . H
  C33  -.0807(12)  -.0123(5)  .3221(12)  .063(3) Uani d . 1 . C
  H33  -.1586(12)  -.0117(5)  .3455(12)  .075 Uiso calc R 1 . H
  C34  -.0348(17)  -.0590(5)  .2932(14)  .078(4) Uani d . 1 . C
  H34  -.0797(17)  -.0910(5)  .2961(14)  .094 Uiso calc R 1 . H
  C35  .0781(19)  -.0580(6)  .2599(17)  .097(5) Uani d . 1 . C
  H35  .1108(19)  -.0901(6)  .2399(17)  .117 Uiso calc R 1 . H
  C36  .1478(14)  -.0112(5)  .2540(14)  .073(4) Uani d . 1 . C
  H36  .2249(14)  -.0120(5)  .2297(14)  .088 Uiso calc R 1 . H
  C41  .2889(10)  .1086(5)  .4762(10)  .047(3) Uani d . 1 . C
  C42  .2843(12)  .1539(6)  .5422(10)  .065(4) Uani d . 1 . C
  H42  .2326(12)  .1832(6)  .4931(10)  .077 Uiso calc R 1 . H
  C43  .3566(15)  .1571(6)  .6840(11)  .086(5) Uani d . 1 . C
  H43  .3521(15)  .1881(6)  .7298(11)  .104 Uiso calc R 1 . H
  C44  .4348(15)  .1134(8)  .7542(13)  .093(6) Uani d . 1 . C
  H44  .4846(15)  .1153(8)  .8482(13)  .112 Uiso calc R 1 . H
  C45  .4404(15)  .0681(7)  .6898(14)  .087(5) Uani d . 1 . C
  H45  .4941(15)  .0392(7)  .7391(14)  .105 Uiso calc R 1 . H
  C46  .3672(11)  .0646(5)  .5518(12)  .060(3) Uani d . 1 . C
  H46  .3693(11)  .0329(5)  .5077(12)  .072 Uiso calc R 1 . H
  C51  .3311(10)  .0849(4)  .2345(11)  .044(3) Uani d . 1 . C
  C52  .2924(13)  .0646(5)  .1043(11)  .054(3) Uani d . 1 . C
  H52  .1961(13)  .0585(5)  .0481(11)  .065 Uiso calc R 1 . H
  C53  .3966(15)  .0536(5)  .0588(14)  .067(4) Uani d . 1 . C
  H53  .3709(15)  .0387(5)  -.0269(14)  .081 Uiso calc R 1 . H
  C54  .5373(15)  .0645(5)  .1388(17)  .073(4) Uani d . 1 . C
  H54  .6066(15)  .0582(5)  .1059(17)  .088 Uiso calc R 1 . H
  C55  .5777(13)  .0847(5)  .2673(16)  .072(4) Uani d . 1 . C
  H55  .6740(13)  .0918(5)  .3215(16)  .086 Uiso calc R 1 . H
  C56  .4755(12)  .0942(5)  .3154(13)  .058(3) Uani d . 1 . C
  H56  .5031(12)  .1070(5)  .4033(13)  .070 Uiso calc R 1 . 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
  Re1  .0259(2)  .0278(2)  .0296(2)  .0009(2)  .01116(11)  .0013(2)
  Cl1  .027(2)  .036(2)  .041(2)  .000  .0072(13)  .000
  P1  .025(2)  .030(2)  .029(2)  .000  .0096(13)  .000
  P2  .0291(12)  .0351(15)  .0413(14)  .0037(11)  .0144(11)  .0093(11)
  C1  .031(5)  .048(7)  .036(5)  .004(5)  .015(4)  .001(5)
  O1  .053(4)  .040(5)  .062(5)  -.012(4)  .022(4)  -.005(4)
  C2  .031(4)  .030(5)  .044(5)  .003(5)  .013(4)  .000(5)
  O2  .070(5)  .063(5)  .058(4)  .010(5)  .043(4)  .005(4)
  C3  .048(6)  .049(7)  .050(6)  .005(6)  .026(5)  .002(5)
  O3  .124(8)  .086(7)  .077(6)  .001(6)  .077(6)  -.005(6)
  C11  .039(7)  .044(9)  .029(6)  .000  .008(5)  .000
  C12  .051(6)  .057(8)  .037(5)  .009(6)  .001(5)  .005(5)
  C13  .116(11)  .060(9)  .034(6)  .012(8)  .015(6)  .017(6)
  C14  .126(19)  .097(18)  .036(9)  .000  .009(10)  .000
  C21  .044(9)  .045(10)  .121(15)  .000  .057(10)  .000
  C31  .037(5)  .041(6)  .056(6)  -.001(5)  .020(5)  .008(5)
  C32  .062(7)  .044(7)  .074(8)  .004(6)  .042(6)  .013(6)
  C33  .064(7)  .061(9)  .075(8)  -.019(7)  .041(6)  .008(7)
  C34  .105(12)  .041(8)  .094(10)  -.018(8)  .048(9)  .005(7)
  C35  .147(16)  .040(8)  .135(14)  .001(10)  .089(13)  -.008(9)
  C36  .076(8)  .054(9)  .110(10)  .004(7)  .060(8)  .013(8)
  C41  .037(5)  .057(7)  .041(5)  -.005(5)  .011(4)  .017(5)
  C42  .061(7)  .081(10)  .038(6)  -.015(7)  .007(5)  .004(6)
  C43  .097(10)  .097(13)  .038(6)  -.025(9)  .002(6)  .007(7)
  C44  .076(9)  .124(16)  .040(7)  -.030(11)  -.016(6)  .040(9)
  C45  .062(8)  .113(15)  .067(9)  -.022(9)  .007(7)  .054(9)
  C46  .049(6)  .061(8)  .061(7)  .000(6)  .015(5)  .024(6)
  C51  .040(5)  .036(6)  .065(7)  .016(5)  .032(5)  .025(5)
  C52  .061(7)  .047(7)  .061(7)  .007(6)  .031(6)  .015(6)
  C53  .092(10)  .047(8)  .092(9)  .028(7)  .067(8)  .030(7)
  C54  .083(10)  .047(8)  .138(13)  .015(7)  .093(10)  .021(8)
  C55  .050(7)  .048(8)  .132(13)  .001(6)  .053(8)  .019(8)
  C56  .043(6)  .058(8)  .081(9)  -.003(6)  .033(6)  .013(6)
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
  Re1 C1 . 1.870(10) ?
  Re1 C3 . 1.978(10) ?
  Re1 C2 . 1.983(9) ?
  Re1 P2 . 2.441(3) ?
  Re1 P1 . 2.497(2) ?
  Re1 Cl1 . 2.572(2) ?
  Cl1 Re1 4_565 2.572(2) ?
  P1 C11 . 1.874(12) ?
  P1 C21 . 1.890(14) ?
  P1 Re1 4_565 2.497(2) ?
  P2 C41 . 1.839(10) ?
  P2 C51 . 1.841(9) ?
  P2 C31 . 1.848(11) ?
  C1 O1 . 1.168(11) ?
  C2 O2 . 1.138(10) ?
  C3 O3 . 1.140(11) ?
  C11 C12 4_565 1.529(12) ?
  C11 C12 . 1.529(12) ?
  C12 C13 . 1.538(14) ?
  C13 C14 . 1.48(2) ?
  C14 C13 4_565 1.48(2) ?
  C21 C22 . 1.42(2) ?
  C21 C22 4_565 1.42(2) ?
  C21 C25 . 1.44(3) ?
  C21 C25 4_565 1.44(3) ?
  C24 C26 . 1.25(2) ?
  C24 C26 4_565 1.25(2) ?
  C24 C23 . 1.49(3) ?
  C24 C23 4_565 1.49(3) ?
  C22 C23 . 1.50(3) ?
  C25 C26 . 1.54(4) ?
  C25 C25 4_565 1.89(7) ?
  C31 C36 . 1.36(2) ?
  C31 C32 . 1.371(13) ?
  C32 C33 . 1.365(15) ?
  C33 C34 . 1.34(2) ?
  C34 C35 . 1.35(2) ?
  C35 C36 . 1.39(2) ?
  C41 C42 . 1.35(2) ?
  C41 C46 . 1.405(15) ?
  C42 C43 . 1.401(14) ?
  C43 C44 . 1.38(2) ?
  C44 C45 . 1.34(2) ?
  C45 C46 . 1.37(2) ?
  C51 C56 . 1.387(14) ?
  C51 C52 . 1.391(15) ?
  C52 C53 . 1.375(14) ?
  C53 C54 . 1.36(2) ?
  C54 C55 . 1.37(2) ?
  C55 C56 . 1.37(2) ?