data_2011240
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  930
_journal_page_last  931
_publ_section_title
;
Trichlorooxo[propane-1,3-bis(diphenylphosphine)-P,P']rhenium(V)
;
loop_
_publ_author_name
  'Suescun, Leopoldo'
  "Mombr\'u, Alvaro W."
  "Mariezcurrena, Ra\'ul A."
  'Pardo, Helena'
  'Russi, Silvia'
  'Kremer, Carlos'
  'Rivero, Mario'
  'Kremer, Eduardo'
_chemical_formula_moiety  'C27 H26 Cl3 O P2 Re'
_chemical_formula_sum  'C27 H26 Cl3 O P2 Re'
_chemical_formula_iupac  '[ReCl3 O (C27 H26 P2 )]'
_chemical_formula_weight  720.97
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  16.5579(19)
_cell_length_b  10.9208(13)
_cell_length_c  16.5426(19)
_cell_angle_alpha  90.00
_cell_angle_beta  114.748(8)
_cell_angle_gamma  90.00
_cell_volume  2716.6(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.763
_diffrn_ambient_temperature  303(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  .200320(10)
  .902240(10)
  .241600(10)
  .03125(5) Uani d . 1 . . Re
  O1  .18728(18)  .7868(2)  .17093(16)  .0406(6) Uani d . 1 . . O
  P1  .04244(6)  .89132(8)  .21319(6)  .03355(19) Uani d . 1 . . P
  C11  -.0257(2) 1.0277(3)  .1683(2)  .0384(8) Uani d . 1 . . C
  C12  -.0973(3) 1.0251(4)  .0856(3)  .0485(10) Uani d . 1 . . C
  H12  -.1099  .9538  .0519  .058 Uiso calc R 1 . . H
  C13  -.1505(3) 1.1277(5)  .0527(3)  .0586(12) Uani d . 1 . . C
  H13  -.1978 1.1253  -.0033  .070 Uiso calc R 1 . . H
  C14  -.1332(3) 1.2325(4)  .1025(3)  .0617(12) Uani d . 1 . . C
  H14  -.1696 1.3006  .0807  .074 Uiso calc R 1 . . H
  C15  -.0626(3) 1.2375(4)  .1842(4)  .0631(13) Uani d . 1 . . C
  H15  -.0506 1.3092  .2175  .076 Uiso calc R 1 . . H
  C16  -.0089(3) 1.1353(4)  .2172(3)  .0546(11) Uani d . 1 . . C
  H16  .0389 1.1390  .2728  .066 Uiso calc R 1 . . H
  C21  -.0117(2)  .7718(3)  .1319(2)  .0386(8) Uani d . 1 . . C
  C22  -.0638(3)  .6829(4)  .1468(3)  .0517(10) Uani d . 1 . . C
  H22  -.0716  .6834  .1993  .062 Uiso calc R 1 . . H
  C23  -.1042(4)  .5935(4)  .0833(4)  .0678(15) Uani d . 1 . . C
  H23  -.1387  .5337  .0937  .081 Uiso calc R 1 . . H
  C24  -.0940(4)  .5922(4)  .0050(4)  .0673(15) Uani d . 1 . . C
  H24  -.1213  .5315  -.0371  .081 Uiso calc R 1 . . H
  C25  -.0433(3)  .6805(5)  -.0108(3)  .0586(12) Uani d . 1 . . C
  H25  -.0370  .6802  -.0641  .070 Uiso calc R 1 . . H
  C26  -.0015(3)  .7703(4)  .0525(2)  .0450(9) Uani d . 1 . . C
  H26  .0332  .8294  .0418  .054 Uiso calc R 1 . . H
  C1  .0232(2)  .8575(4)  .3115(2)  .0408(8) Uani d . 1 . . C
  H1A  .0412  .9285  .3503  .049 Uiso calc R 1 . . H
  H1B  -.0403  .8473  .2927  .049 Uiso calc R 1 . . H
  C2  .0699(3)  .7452(4)  .3664(3)  .0422(8) Uani d . 1 . . C
  H2A  .0618  .6772  .3260  .051 Uiso calc R 1 . . H
  H2B  .0407  .7237  .4045  .051 Uiso calc R 1 . . H
  C3  .1704(2)  .7596(3)  .4253(2)  .0379(8) Uani d . 1 . . C
  H3A  .1889  .6957  .4701  .045 Uiso calc R 1 . . H
  H3B  .1802  .8377  .4559  .045 Uiso calc R 1 . . H
  P2  .24034(6)  .75229(8)  .36472(6)  .03208(18) Uani d . 1 . . P
  C31  .2319(3)  .5955(3)  .3246(2)  .0378(8) Uani d . 1 . . C
  C32  .1945(3)  .5023(4)  .3544(3)  .0520(10) Uani d . 1 . . C
  H32  .1687  .5204  .3933  .062 Uiso calc R 1 . . H
  C33  .1950(4)  .3832(4)  .3272(4)  .0702(15) Uani d . 1 . . C
  H33  .1691  .3217  .3472  .084 Uiso calc R 1 . . H
  C34  .2340(4)  .3551(4)  .2703(3)  .0702(15) Uani d . 1 . . C
  H34  .2344  .2746  .2521  .084 Uiso calc R 1 . . H
  C35  .2726(4)  .4467(5)  .2402(3)  .0622(13) Uani d . 1 . . C
  H35  .2992  .4279  .2022  .075 Uiso calc R 1 . . H
  C36  .2712(3)  .5657(4)  .2671(3)  .0471(9) Uani d . 1 . . C
  H36  .2968  .6272  .2466  .057 Uiso calc R 1 . . H
  C41  .3537(2)  .7592(3)  .4527(2)  .0374(8) Uani d . 1 . . C
  C42  .4039(3)  .6545(4)  .4830(3)  .0529(11) Uani d . 1 . . C
  H42  .3800  .5789  .4589  .063 Uiso calc R 1 . . H
  C43  .4907(3)  .6613(5)  .5498(3)  .0628(12) Uani d . 1 . . C
  H43  .5241  .5902  .5699  .075 Uiso calc R 1 . . H
  C44  .5266(3)  .7727(5)  .5858(3)  .0594(12) Uani d . 1 . . C
  H44  .5844  .7774  .6298  .071 Uiso calc R 1 . . H
  C45  .4767(3)  .8763(4)  .5564(3)  .0580(12) Uani d . 1 . . C
  H45  .5007  .9518  .5807  .070 Uiso calc R 1 . . H
  C46  .3902(3)  .8702(4)  .4904(3)  .0515(10) Uani d . 1 . . C
  H46  .3568  .9414  .4716  .062 Uiso calc R 1 . . H
  Cl1  .20336(7) 1.04090(8)  .36012(6)  .0416(2) Uani d . 1 . . Cl
  Cl2  .16743(8) 1.07104(9)  .14351(7)  .0506(2) Uani d . 1 . . Cl
  Cl3  .35222(7)  .95293(11)  .28366(7)  .0531(3) 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
  Re1  .03432(8)  .03126(8)  .02587(8)  -.00311(5)  .01035(6)  -.00256(5)
  O1  .0474(15)  .0398(13)  .0307(12)  .0013(12)  .0126(11)  -.0069(11)
  P1  .0348(5)  .0335(4)  .0297(4)  .0009(4)  .0110(4)  .0008(3)
  C11  .0365(19)  .0362(18)  .0397(19)  .0061(15)  .0131(16)  .0032(15)
  C12  .049(2)  .054(2)  .037(2)  .0144(19)  .0127(18)  .0032(18)
  C13  .052(3)  .069(3)  .046(2)  .014(2)  .011(2)  .012(2)
  C14  .058(3)  .052(3)  .073(3)  .019(2)  .025(2)  .021(2)
  C15  .066(3)  .041(2)  .072(3)  .007(2)  .019(3)  .000(2)
  C16  .057(3)  .042(2)  .051(2)  .008(2)  .009(2)  -.0009(19)
  C21  .0364(18)  .0395(19)  .0334(18)  -.0018(15)  .0082(15)  -.0012(15)
  C22  .051(2)  .051(2)  .045(2)  -.015(2)  .0109(19)  .0009(18)
  C23  .062(3)  .056(3)  .067(3)  -.025(2)  .009(3)  .001(2)
  C24  .067(3)  .050(3)  .059(3)  -.009(2)  .000(3)  -.016(2)
  C25  .056(3)  .069(3)  .041(2)  -.001(2)  .011(2)  -.015(2)
  C26  .042(2)  .051(2)  .0375(19)  -.0050(18)  .0129(17)  -.0015(17)
  C1  .0361(19)  .051(2)  .0374(19)  .0061(17)  .0173(16)  .0042(17)
  C2  .042(2)  .047(2)  .040(2)  -.0009(17)  .0193(17)  .0069(16)
  C3  .048(2)  .0403(18)  .0269(16)  .0016(16)  .0170(16)  .0022(14)
  P2  .0330(4)  .0304(4)  .0290(4)  -.0002(3)  .0092(4)  -.0014(3)
  C31  .040(2)  .0317(17)  .0351(19)  -.0012(14)  .0097(16)  -.0043(13)
  C32  .057(3)  .038(2)  .061(3)  -.0016(19)  .024(2)  .0033(19)
  C33  .077(4)  .036(2)  .090(4)  -.009(2)  .028(3)  -.002(2)
  C34  .084(4)  .037(2)  .069(3)  .008(2)  .011(3)  -.020(2)
  C35  .074(3)  .055(3)  .053(3)  .015(3)  .022(2)  -.011(2)
  C36  .048(2)  .043(2)  .050(2)  .0038(19)  .021(2)  -.0036(18)
  C41  .0343(18)  .045(2)  .0282(16)  .0000(15)  .0087(14)  .0027(14)
  C42  .048(2)  .041(2)  .052(2)  -.0007(18)  .004(2)  .0043(18)
  C43  .052(3)  .061(3)  .054(3)  .010(2)  .002(2)  .012(2)
  C44  .038(2)  .077(3)  .044(2)  -.004(2)  -.0022(18)  .004(2)
  C45  .055(3)  .058(3)  .044(2)  -.008(2)  .004(2)  -.008(2)
  C46  .050(2)  .046(2)  .042(2)  .0054(19)  .0034(19)  -.0081(18)
  Cl1  .0500(5)  .0362(4)  .0341(4)  .0017(4)  .0132(4)  -.0070(3)
  Cl2  .0693(7)  .0395(5)  .0371(5)  -.0063(5)  .0167(5)  .0061(4)
  Cl3  .0390(5)  .0708(7)  .0494(6)  -.0146(5)  .0185(5)  -.0113(5)
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 O1 . 1.671(2) ?
  Re1 Cl2 . 2.3639(10) ?
  Re1 Cl3 . 2.3772(10) ?
  Re1 P1 . 2.4578(10) ?
  Re1 Cl1 . 2.4611(9) ?
  Re1 P2 . 2.4777(9) ?
  P1 C21 . 1.818(4) ?
  P1 C1 . 1.820(4) ?
  P1 C11 . 1.828(4) ?
  C11 C12 . 1.385(5) ?
  C11 C16 . 1.388(6) ?
  C12 C13 . 1.388(6) ?
  C13 C14 . 1.368(7) ?
  C14 C15 . 1.369(7) ?
  C15 C16 . 1.388(6) ?
  C21 C22 . 1.389(5) ?
  C21 C26 . 1.393(5) ?
  C22 C23 . 1.384(6) ?
  C23 C24 . 1.375(8) ?
  C24 C25 . 1.375(7) ?
  C25 C26 . 1.389(6) ?
  C1 C2 . 1.530(5) ?
  C2 C3 . 1.544(5) ?
  C3 P2 . 1.823(4) ?
  P2 C31 . 1.821(3) ?
  P2 C41 . 1.833(4) ?
  C31 C32 . 1.385(5) ?
  C31 C36 . 1.397(6) ?
  C32 C33 . 1.377(6) ?
  C33 C34 . 1.381(8) ?
  C34 C35 . 1.387(8) ?
  C35 C36 . 1.377(6) ?
  C41 C42 . 1.378(5) ?
  C41 C46 . 1.382(5) ?
  C42 C43 . 1.401(6) ?
  C43 C44 . 1.376(7) ?
  C44 C45 . 1.365(6) ?
  C45 C46 . 1.392(6) ?