#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200656.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_2200656
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m424
_journal_page_last  m425
_publ_section_title
;
Heptacarbonyl-\k^3^C,2\k^4^C-{\m-dicyclohexyl[1(\h^5^)-cyclopentadienyl]-
phosphine-2\kP}molybdenumrhenium(Mo---Re)
;
_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
  'Fl\"orke, Ulrich'
_chemical_formula_moiety  'C24 H26 Mo O7 P Re'
_chemical_formula_sum  'C24 H26 Mo O7 P Re'
_chemical_formula_iupac  '[Mo Re (C17 H26 P) (C O)7]'
_chemical_formula_weight  739.56
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  14.173(2)
_cell_length_b  11.146(2)
_cell_length_c  16.571(3)
_cell_angle_alpha  90.00
_cell_angle_beta  93.820(10)
_cell_angle_gamma  90.00
_cell_volume  2611.9(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.881
_diffrn_ambient_temperature  293(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
  Re1  .277611(18)  .13567(2)  .947206(17)  .03889(9) Uani d . 1 . . Re
  Mo1  .09033(4)  .15196(5)  .83639(3)  .03568(14) Uani d . 1 . . Mo
  P1  .19661(12)  .31388(15)  .99432(10)  .0346(4) Uani d . 1 . . P
  C1  .2175(5)  .0356(7) 1.0293(4)  .0484(18) Uani d . 1 . . C
  O1  .1874(5)  -.0218(5) 1.0773(4)  .0796(19) Uani d . 1 . . O
  C2  .3866(6)  .1475(8) 1.0200(5)  .064(2) Uani d . 1 . . C
  O2  .4532(4)  .1512(7) 1.0642(4)  .105(2) Uani d . 1 . . O
  C3  .3368(5)  .2387(7)  .8670(5)  .058(2) Uani d . 1 . . C
  O3  .3704(5)  .3005(6)  .8213(4)  .096(2) Uani d . 1 . . O
  C4  .3185(5)  -.0092(7)  .8903(4)  .0525(19) Uani d . 1 . . C
  O4  .3407(5)  -.0919(5)  .8558(4)  .0798(19) Uani d . 1 . . O
  C5  .1917(5)  .1126(7)  .7665(4)  .056(2) Uani d . 1 . . C
  O5  .2479(4)  .0897(6)  .7212(3)  .0801(19) Uani d . 1 . . O
  C6  .0209(6)  .0582(8)  .7512(5)  .064(2) Uani d . 1 . . C
  O6  -.0214(5)  .0056(7)  .7022(4)  .110(3) Uani d . 1 . . O
  C7  .0811(5)  -.0017(7)  .8916(5)  .0502(18) Uani d . 1 . . C
  O7  .0667(4)  -.0937(5)  .9215(4)  .0796(18) Uani d . 1 . . O
  C11  .1458(4)  .2954(6) 1.0935(4)  .0409(16) Uani d . 1 . . C
  H11  .1117  .2190 1.0896  .049 Uiso calc R 1 . . H
  C12  .2225(5)  .2778(9) 1.1624(4)  .069(3) Uani d . 1 . . C
  H12A  .2670  .2172 1.1471  .083 Uiso calc R 1 . . H
  H12B  .2568  .3522 1.1721  .083 Uiso calc R 1 . . H
  C13  .1778(6)  .2390(10) 1.2399(5)  .090(3) Uani d . 1 . . C
  H13A  .1501  .1600 1.2320  .108 Uiso calc R 1 . . H
  H13B  .2265  .2338 1.2837  .108 Uiso calc R 1 . . H
  C14  .1020(7)  .3269(10) 1.2627(5)  .087(3) Uani d . 1 . . C
  H14A  .1310  .4038 1.2761  .105 Uiso calc R 1 . . H
  H14B  .0729  .2976 1.3102  .105 Uiso calc R 1 . . H
  C15  .0266(5)  .3434(7) 1.1943(4)  .057(2) Uani d . 1 . . C
  H15A  -.0197  .4016 1.2099  .068 Uiso calc R 1 . . H
  H15B  -.0056  .2679 1.1830  .068 Uiso calc R 1 . . H
  C16  .0727(5)  .3872(7) 1.1183(4)  .053(2) Uani d . 1 . . C
  H16A  .1033  .4639 1.1292  .063 Uiso calc R 1 . . H
  H16B  .0246  .3980 1.0745  .063 Uiso calc R 1 . . H
  C21  .2538(5)  .4624(6)  .9842(4)  .0417(16) Uani d . 1 . . C
  H21  .2705  .4652  .9278  .050 Uiso calc R 1 . . H
  C22  .3469(5)  .4738(7) 1.0329(6)  .070(3) Uani d . 1 . . C
  H22A  .3872  .4064 1.0213  .084 Uiso calc R 1 . . H
  H22B  .3364  .4723 1.0901  .084 Uiso calc R 1 . . H
  C23  .3956(5)  .5904(7) 1.0123(5)  .067(2) Uani d . 1 . . C
  H23A  .4530  .5994 1.0471  .081 Uiso calc R 1 . . H
  H23B  .4133  .5871  .9568  .081 Uiso calc R 1 . . H
  C24  .3326(6)  .6977(7) 1.0226(5)  .066(2) Uani d . 1 . . C
  H24A  .3214  .7066 1.0794  .079 Uiso calc R 1 . . H
  H24B  .3648  .7694 1.0057  .079 Uiso calc R 1 . . H
  C25  .2404(6)  .6870(7)  .9750(6)  .068(2) Uani d . 1 . . C
  H25A  .2506  .6907  .9177  .081 Uiso calc R 1 . . H
  H25B  .2001  .7539  .9877  .081 Uiso calc R 1 . . H
  C26  .1912(5)  .5702(6)  .9932(6)  .063(2) Uani d . 1 . . C
  H26A  .1351  .5620  .9568  .075 Uiso calc R 1 . . H
  H26B  .1712  .5729 1.0480  .075 Uiso calc R 1 . . H
  C31  .0958(3)  .3217(4)  .9214(3)  .0346(15) Uani d G 1 . . C
  C32  .1002(3)  .3622(4)  .8405(3)  .0410(15) Uani d G 1 . . C
  H32  .1505  .4026  .8197  .049 Uiso calc R 1 . . H
  C33  .0142(3)  .3300(4)  .7971(3)  .0470(18) Uani d G 1 . . C
  H33  -.0017  .3457  .7427  .056 Uiso calc R 1 . . H
  C34  -.0433(3)  .2697(4)  .8511(3)  .0461(17) Uani d G 1 . . C
  H34  -.1035  .2390  .8384  .055 Uiso calc R 1 . . H
  C35  .0071(3)  .2646(4)  .9280(3)  .0410(16) Uani d G 1 . . C
  H35  -.0142  .2299  .9744  .049 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  .03138(13)  .04114(15)  .04432(16)  .00675(14)  .00373(10)  .00154(15)
  Mo1  .0373(3)  .0379(3)  .0318(3)  .0017(3)  .0018(2)  -.0016(3)
  P1  .0316(9)  .0376(9)  .0347(9)  .0024(7)  .0032(7)  -.0010(8)
  C1  .056(5)  .048(4)  .041(4)  .005(4)  .001(4)  -.001(3)
  O1  .110(5)  .064(4)  .066(4)  -.007(4)  .020(4)  .018(3)
  C2  .047(4)  .075(6)  .069(5)  .016(4)  .000(4)  .010(5)
  O2  .060(4)  .129(6)  .119(6)  .009(4)  -.040(4)  .002(5)
  C3  .049(5)  .048(5)  .078(6)  .003(4)  .025(4)  -.008(4)
  O3  .102(5)  .078(4)  .115(6)  -.017(4)  .063(5)  .009(4)
  C4  .051(5)  .056(5)  .050(5)  .010(4)  .000(4)  .003(4)
  O4  .106(5)  .061(4)  .074(4)  .035(4)  .020(4)  -.007(3)
  C5  .066(5)  .064(5)  .036(4)  .013(4)  .003(4)  -.003(4)
  O5  .086(4)  .107(5)  .051(3)  .036(4)  .029(3)  .000(3)
  C6  .066(5)  .065(6)  .060(5)  .013(5)  -.007(4)  -.007(5)
  O6  .121(6)  .108(6)  .093(5)  .011(5)  -.059(5)  -.045(4)
  C7  .049(4)  .045(4)  .055(5)  -.009(4)  -.002(4)  -.005(4)
  O7  .086(4)  .054(4)  .097(5)  -.017(3)  -.004(4)  .022(3)
  C11  .036(4)  .046(4)  .041(4)  .002(3)  .004(3)  .000(3)
  C12  .044(4)  .119(8)  .043(4)  -.009(5)  -.001(4)  .009(5)
  C13  .051(5)  .168(11)  .051(5)  .008(6)  .004(4)  .037(6)
  C14  .075(6)  .149(10)  .040(5)  -.021(6)  .018(5)  .004(6)
  C15  .055(5)  .063(5)  .056(5)  .010(4)  .018(4)  .003(4)
  C16  .064(5)  .058(5)  .038(4)  .012(4)  .016(3)  .006(3)
  C21  .044(4)  .035(4)  .046(4)  -.006(3)  .007(3)  .001(3)
  C22  .043(4)  .056(5)  .106(7)  -.013(4)  -.019(5)  .017(5)
  C23  .043(4)  .064(5)  .093(7)  -.021(4)  -.008(4)  .022(5)
  C24  .079(6)  .057(5)  .061(5)  -.023(5)  .011(5)  -.010(4)
  C25  .066(5)  .033(4)  .102(7)  .000(4)  -.007(5)  -.008(5)
  C26  .040(4)  .039(4)  .109(7)  .001(3)  .005(4)  -.013(5)
  C31  .036(3)  .032(3)  .037(4)  .001(3)  .007(3)  .002(3)
  C32  .047(4)  .035(3)  .041(4)  -.003(3)  .003(3)  .004(3)
  C33  .059(5)  .045(4)  .036(4)  .009(3)  -.006(3)  .004(3)
  C34  .033(4)  .048(4)  .057(5)  .003(3)  -.001(3)  -.009(4)
  C35  .029(3)  .052(4)  .043(4)  .006(3)  .008(3)  -.003(3)
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 C2 . 1.900(9) ?
  Re1 C4 . 1.977(8) ?
  Re1 C3 . 1.984(8) ?
  Re1 C1 . 1.995(7) ?
  Re1 P1 . 2.4479(17) y
  Re1 Mo1 . 3.1307(8) y
  Mo1 X . 2.049(5) y
  Mo1 C7 . 1.950(8) ?
  Mo1 C5 . 1.954(7) ?
  Mo1 C6 . 1.966(9) ?
  Mo1 C33 . 2.331(5) ?
  Mo1 C34 . 2.331(5) ?
  Mo1 C32 . 2.348(5) ?
  Mo1 C35 . 2.347(4) ?
  Mo1 C31 . 2.357(5) ?
  P1 C31 . 1.811(4) y
  P1 C21 . 1.856(6) ?
  P1 C11 . 1.848(6) ?
  C1 O1 . 1.125(8) ?
  C2 O2 . 1.156(10) ?
  C3 O3 . 1.150(8) ?
  C4 O4 . 1.139(8) ?
  C5 O5 . 1.160(8) ?
  C6 O6 . 1.139(9) ?
  C7 O7 . 1.163(8) ?
  C11 C16 . 1.531(9) ?
  C11 C12 . 1.536(9) ?
  C11 H11 .  .9800 ?
  C12 C13 . 1.530(10) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 C14 . 1.520(12) ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  C14 C15 . 1.516(11) ?
  C14 H14A .  .9700 ?
  C14 H14B .  .9700 ?
  C15 C16 . 1.537(9) ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C21 C22 . 1.506(9) ?
  C21 C26 . 1.507(9) ?
  C21 H21 .  .9800 ?
  C22 C23 . 1.521(10) ?
  C22 H22A .  .9700 ?
  C22 H22B .  .9700 ?
  C23 C24 . 1.509(11) ?
  C23 H23A .  .9700 ?
  C23 H23B .  .9700 ?
  C24 C25 . 1.487(11) ?
  C24 H24A .  .9700 ?
  C24 H24B .  .9700 ?
  C25 C26 . 1.516(10) ?
  C25 H25A .  .9700 ?
  C25 H25B .  .9700 ?
  C26 H26A .  .9700 ?
  C26 H26B .  .9700 ?
  C31 C32 . 1.419(3) ?
  C31 C35 . 1.419(3) ?
  C32 C33 . 1.419(3) ?
  C32 H32 .  .9300 ?
  C33 C34 . 1.419(3) ?
  C33 H33 .  .9300 ?
  C34 C35 . 1.419(3) ?
  C34 H34 .  .9300 ?
  C35 H35 .  .9300 ?