#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012727.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_2012727
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m302
_journal_page_last  m303
_publ_section_title
;
Pentachloro-1,3,6-tris(diethylphenylphosphino)dirhenium(II,III)
;
loop_
_publ_author_name
  'Horne, Keri T.'
  'Powell, Gregory L.'
  'Daniels, Lee M.'
_chemical_formula_moiety  'C30 H45 Cl5 P3 Re2'
_chemical_formula_sum  'C30 H45 Cl5 P3 Re2'
_chemical_formula_iupac  '[Re2 Cl5 (C10 H15 P)3]'
_chemical_formula_weight  1048.22
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  15.5374(7)
_cell_length_b  20.7751(9)
_cell_length_c  22.3924(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  7228.1(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  213(2)
_exptl_crystal_density_diffrn  1.927
_diffrn_ambient_temperature  213(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 0.060261(12) 0.164476(10) 0.309358(8) 0.02178(5) Uani d . 1 . . Re
  Re2 0.034854(12) 0.267171(10) 0.331621(8) 0.02161(5) Uani d . 1 . . Re
  Cl1 0.20442(8) 0.13431(7) 0.32603(6) 0.0332(3) Uani d . 1 . . Cl
  Cl2 -0.07278(8) 0.12664(6) 0.27447(5) 0.0314(3) Uani d . 1 . . Cl
  Cl3 -0.01176(8) 0.27246(7) 0.43046(5) 0.0332(3) Uani d . 1 . . Cl
  Cl4 -0.10976(8) 0.28271(7) 0.30502(6) 0.0378(3) Uani d . 1 . . Cl
  Cl5 0.06926(8) 0.33197(7) 0.24935(5) 0.0322(3) Uani d . 1 . . Cl
  P1 0.02328(9) 0.10440(7) 0.40104(6) 0.0274(3) Uani d . 1 . . P
  P2 0.09768(8) 0.16714(7) 0.20299(5) 0.0255(3) Uani d . 1 . . P
  P3 0.17498(8) 0.29998(7) 0.37212(6) 0.0259(3) Uani d . 1 . . P
  C1 0.0810(3) 0.1164(2) 0.4717(2) 0.0269(12) Uani d . 1 . . C
  C2 0.0414(4) 0.1425(3) 0.5208(2) 0.0368(14) Uani d . 1 . . C
  H2A -0.0161 0.1561 0.5180 0.044 Uiso calc R 1 . . H
  C3 0.0853(4) 0.1492(3) 0.5747(2) 0.0451(16) Uani d . 1 . . C
  H3A 0.0571 0.1665 0.6082 0.054 Uiso calc R 1 . . H
  C4 0.1698(4) 0.1305(3) 0.5786(3) 0.0471(17) Uani d . 1 . . C
  H4A 0.1999 0.1352 0.6148 0.056 Uiso calc R 1 . . H
  C5 0.2100(4) 0.1052(3) 0.5303(2) 0.0422(15) Uani d . 1 . . C
  H5A 0.2680 0.0927 0.5332 0.051 Uiso calc R 1 . . H
  C6 0.1669(4) 0.0974(3) 0.4770(2) 0.0369(14) Uani d . 1 . . C
  H6A 0.1954 0.0792 0.4440 0.044 Uiso calc R 1 . . H
  C7 0.0469(4) 0.0189(2) 0.3859(2) 0.0417(15) Uani d . 1 . . C
  H7A 0.1094 0.0145 0.3817 0.050 Uiso calc R 1 . . H
  H7B 0.0300 -0.0059 0.4212 0.050 Uiso calc R 1 . . H
  C8 0.0057(4) -0.0119(3) 0.3324(3) 0.0592(19) Uani d . 1 . . C
  H8A -0.0562 -0.0064 0.3346 0.089 Uiso calc R 1 . . H
  H8B 0.0195 -0.0574 0.3318 0.089 Uiso calc R 1 . . H
  H8C 0.0273 0.0083 0.2963 0.089 Uiso calc R 1 . . H
  C9 -0.0907(3) 0.1078(3) 0.4198(2) 0.0347(14) Uani d . 1 . . C
  H9A -0.1026 0.1502 0.4370 0.042 Uiso calc R 1 . . H
  H9B -0.1237 0.1045 0.3826 0.042 Uiso calc R 1 . . H
  C10 -0.1245(4) 0.0569(3) 0.4629(2) 0.0534(18) Uani d . 1 . . C
  H10A -0.1101 0.0144 0.4480 0.080 Uiso calc R 1 . . H
  H10B -0.1865 0.0609 0.4663 0.080 Uiso calc R 1 . . H
  H10C -0.0983 0.0631 0.5018 0.080 Uiso calc R 1 . . H
  C11 0.1188(3) 0.0832(3) 0.1850(2) 0.0317(13) Uani d . 1 . . C
  C12 0.0530(4) 0.0411(3) 0.1695(2) 0.0397(14) Uani d . 1 . . C
  H12A -0.0034 0.0570 0.1657 0.048 Uiso calc R 1 . . H
  C13 0.0680(4) -0.0226(3) 0.1596(3) 0.0570(18) Uani d . 1 . . C
  H13A 0.0223 -0.0499 0.1491 0.068 Uiso calc R 1 . . H
  C14 0.1498(4) -0.0468(3) 0.1648(3) 0.0587(19) Uani d . 1 . . C
  H14A 0.1602 -0.0908 0.1582 0.070 Uiso calc R 1 . . H
  C15 0.2165(4) -0.0062(3) 0.1799(3) 0.0555(18) Uani d . 1 . . C
  H15A 0.2727 -0.0225 0.1834 0.067 Uiso calc R 1 . . H
  C16 0.2011(4) 0.0580(3) 0.1899(2) 0.0402(14) Uani d . 1 . . C
  H16A 0.2471 0.0853 0.2003 0.048 Uiso calc R 1 . . H
  C17 0.1949(3) 0.2098(3) 0.1818(2) 0.0305(13) Uani d . 1 . . C
  H17A 0.1862 0.2556 0.1901 0.037 Uiso calc R 1 . . H
  H17B 0.2418 0.1949 0.2076 0.037 Uiso calc R 1 . . H
  C18 0.2241(3) 0.2030(3) 0.1167(2) 0.0387(15) Uani d . 1 . . C
  H18A 0.2240 0.1579 0.1055 0.058 Uiso calc R 1 . . H
  H18B 0.2818 0.2203 0.1124 0.058 Uiso calc R 1 . . H
  H18C 0.1850 0.2266 0.0910 0.058 Uiso calc R 1 . . H
  C19 0.0104(3) 0.1932(3) 0.1544(2) 0.0348(14) Uani d . 1 . . C
  H19A -0.0432 0.1754 0.1705 0.042 Uiso calc R 1 . . H
  H19B 0.0062 0.2402 0.1577 0.042 Uiso calc R 1 . . H
  C20 0.0133(4) 0.1768(3) 0.0881(2) 0.0476(17) Uani d . 1 . . C
  H20A 0.0524 0.2060 0.0679 0.071 Uiso calc R 1 . . H
  H20B -0.0438 0.1811 0.0712 0.071 Uiso calc R 1 . . H
  H20C 0.0333 0.1330 0.0831 0.071 Uiso calc R 1 . . H
  C21 0.1606(3) 0.3832(3) 0.3959(2) 0.0289(12) Uani d . 1 . . C
  C22 0.1721(3) 0.4331(3) 0.3562(3) 0.0401(15) Uani d . 1 . . C
  H22A 0.1880 0.4241 0.3166 0.048 Uiso calc R 1 . . H
  C23 0.1604(4) 0.4964(3) 0.3738(3) 0.0547(18) Uani d . 1 . . C
  H23A 0.1689 0.5298 0.3462 0.066 Uiso calc R 1 . . H
  C24 0.1368(4) 0.5104(3) 0.4307(4) 0.061(2) Uani d . 1 . . C
  H24A 0.1288 0.5534 0.4425 0.073 Uiso calc R 1 . . H
  C25 0.1247(4) 0.4617(3) 0.4707(3) 0.0566(19) Uani d . 1 . . C
  H25A 0.1082 0.4716 0.5100 0.068 Uiso calc R 1 . . H
  C26 0.1364(3) 0.3982(3) 0.4543(3) 0.0424(15) Uani d . 1 . . C
  H26A 0.1281 0.3651 0.4824 0.051 Uiso calc R 1 . . H
  C27 0.2658(3) 0.3022(3) 0.3203(2) 0.0336(13) Uani d . 1 . . C
  H27A 0.2857 0.2579 0.3143 0.040 Uiso calc R 1 . . H
  H27B 0.2446 0.3179 0.2818 0.040 Uiso calc R 1 . . H
  C28 0.3437(3) 0.3430(3) 0.3379(2) 0.0512(17) Uani d . 1 . . C
  H28A 0.3257 0.3872 0.3440 0.077 Uiso calc R 1 . . H
  H28B 0.3863 0.3414 0.3062 0.077 Uiso calc R 1 . . H
  H28C 0.3686 0.3264 0.3745 0.077 Uiso calc R 1 . . H
  C29 0.2088(3) 0.2553(3) 0.4376(2) 0.0327(13) Uani d . 1 . . C
  H29A 0.1630 0.2588 0.4675 0.039 Uiso calc R 1 . . H
  H29B 0.2127 0.2098 0.4263 0.039 Uiso calc R 1 . . H
  C30 0.2923(3) 0.2734(3) 0.4675(2) 0.0546(19) Uani d . 1 . . C
  H30A 0.3398 0.2655 0.4403 0.082 Uiso calc R 1 . . H
  H30B 0.2999 0.2477 0.5033 0.082 Uiso calc R 1 . . H
  H30C 0.2911 0.3187 0.4781 0.082 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 0.02020(10) 0.02311(10) 0.02205(9) 0.00098(9) 0.00060(8) 0.00143(9)
  Re2 0.01974(10) 0.02304(10) 0.02207(9) 0.00016(9) -0.00047(8) 0.00132(9)
  Cl1 0.0243(7) 0.0403(8) 0.0349(7) 0.0084(6) -0.0016(6) 0.0014(7)
  Cl2 0.0247(7) 0.0370(8) 0.0326(7) -0.0065(6) -0.0011(6) 0.0000(6)
  Cl3 0.0328(8) 0.0388(8) 0.0278(6) -0.0001(6) 0.0079(5) -0.0010(6)
  Cl4 0.0241(8) 0.0388(8) 0.0505(8) 0.0033(6) -0.0076(6) 0.0037(7)
  Cl5 0.0368(8) 0.0313(7) 0.0284(6) -0.0018(6) -0.0017(6) 0.0055(6)
  P1 0.0285(8) 0.0269(7) 0.0268(7) 0.0021(6) 0.0001(6) 0.0059(6)
  P2 0.0250(7) 0.0281(7) 0.0233(7) -0.0013(6) 0.0021(5) -0.0014(6)
  P3 0.0221(8) 0.0301(8) 0.0256(7) -0.0026(6) 0.0001(6) -0.0003(6)
  C1 0.035(3) 0.021(3) 0.025(3) 0.003(2) -0.002(2) 0.008(2)
  C2 0.036(3) 0.036(3) 0.038(3) 0.008(3) 0.001(3) 0.004(3)
  C3 0.067(5) 0.034(4) 0.033(3) 0.013(3) -0.003(3) -0.002(3)
  C4 0.065(5) 0.041(4) 0.035(3) 0.006(3) -0.021(3) -0.001(3)
  C5 0.041(4) 0.045(4) 0.041(3) 0.007(3) -0.009(3) 0.002(3)
  C6 0.042(4) 0.039(3) 0.030(3) 0.006(3) -0.001(3) 0.006(3)
  C7 0.057(4) 0.026(3) 0.042(3) 0.003(3) -0.007(3) 0.008(3)
  C8 0.093(5) 0.029(3) 0.055(4) 0.008(3) -0.010(4) -0.002(3)
  C9 0.023(3) 0.048(4) 0.033(3) -0.006(3) 0.002(2) 0.014(3)
  C10 0.046(4) 0.060(5) 0.054(4) -0.015(3) 0.008(3) 0.018(4)
  C11 0.034(3) 0.034(3) 0.027(3) 0.001(2) 0.005(2) -0.006(3)
  C12 0.035(3) 0.035(3) 0.049(3) 0.001(3) 0.001(3) -0.009(3)
  C13 0.043(4) 0.040(4) 0.089(5) -0.009(3) 0.015(4) -0.017(4)
  C14 0.063(5) 0.029(4) 0.084(5) -0.001(3) 0.029(4) -0.008(4)
  C15 0.042(4) 0.041(4) 0.083(5) 0.011(3) 0.015(4) -0.006(4)
  C16 0.037(4) 0.038(4) 0.046(3) 0.000(3) 0.007(3) -0.003(3)
  C17 0.029(3) 0.033(3) 0.029(3) -0.004(2) 0.006(2) 0.000(2)
  C18 0.034(3) 0.048(4) 0.034(3) -0.001(3) 0.011(3) 0.004(3)
  C19 0.031(3) 0.045(3) 0.028(3) 0.002(3) -0.003(2) 0.001(3)
  C20 0.054(4) 0.055(4) 0.034(3) 0.001(3) -0.011(3) -0.001(3)
  C21 0.018(3) 0.031(3) 0.038(3) -0.004(2) -0.003(2) -0.002(3)
  C22 0.033(4) 0.038(4) 0.049(4) -0.008(3) -0.003(3) 0.002(3)
  C23 0.043(4) 0.040(4) 0.082(5) -0.008(3) -0.018(4) 0.015(4)
  C24 0.040(4) 0.037(4) 0.105(6) 0.003(3) -0.019(4) -0.023(5)
  C25 0.048(4) 0.055(5) 0.067(5) 0.005(4) -0.005(4) -0.027(4)
  C26 0.041(4) 0.039(4) 0.047(4) -0.002(3) 0.000(3) -0.013(3)
  C27 0.023(3) 0.042(3) 0.036(3) -0.001(2) 0.004(2) -0.006(3)
  C28 0.031(3) 0.073(5) 0.049(4) -0.015(3) 0.005(3) -0.013(4)
  C29 0.034(3) 0.033(3) 0.031(3) 0.000(3) -0.007(2) -0.001(3)
  C30 0.037(4) 0.085(6) 0.041(3) 0.004(4) -0.012(3) 0.004(4)
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 Re2 . 2.2262(3) y
  Re1 Cl2 . 2.3453(12) y
  Re1 Cl1 . 2.3556(12) y
  Re1 P2 . 2.4525(12) y
  Re1 P1 . 2.4703(13) y
  Re2 Cl3 . 2.3314(12) y
  Re2 Cl5 . 2.3436(12) y
  Re2 Cl4 . 2.3469(13) y
  Re2 P3 . 2.4551(13) y
  P1 C9 . 1.821(5) ?
  P1 C1 . 1.835(5) ?
  P1 C7 . 1.845(5) ?
  P2 C17 . 1.814(5) ?
  P2 C11 . 1.819(5) ?
  P2 C19 . 1.822(5) ?
  P3 C29 . 1.813(5) ?
  P3 C21 . 1.822(5) ?
  P3 C27 . 1.827(5) ?
  C1 C2 . 1.371(6) ?
  C1 C6 . 1.397(7) ?
  C2 C3 . 1.393(7) ?
  C2 H2A . 0.9400 ?
  C3 C4 . 1.374(7) ?
  C3 H3A . 0.9400 ?
  C4 C5 . 1.355(7) ?
  C4 H4A . 0.9400 ?
  C5 C6 . 1.378(7) ?
  C5 H5A . 0.9400 ?
  C6 H6A . 0.9400 ?
  C7 C8 . 1.502(7) ?
  C7 H7A . 0.9800 ?
  C7 H7B . 0.9800 ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C8 H8C . 0.9700 ?
  C9 C10 . 1.524(7) ?
  C9 H9A . 0.9800 ?
  C9 H9B . 0.9800 ?
  C10 H10A . 0.9700 ?
  C10 H10B . 0.9700 ?
  C10 H10C . 0.9700 ?
  C11 C16 . 1.386(7) ?
  C11 C12 . 1.390(7) ?
  C12 C13 . 1.362(7) ?
  C12 H12A . 0.9400 ?
  C13 C14 . 1.372(8) ?
  C13 H13A . 0.9400 ?
  C14 C15 . 1.378(8) ?
  C14 H14A . 0.9400 ?
  C15 C16 . 1.375(8) ?
  C15 H15A . 0.9400 ?
  C16 H16A . 0.9400 ?
  C17 C18 . 1.534(6) ?
  C17 H17A . 0.9800 ?
  C17 H17B . 0.9800 ?
  C18 H18A . 0.9700 ?
  C18 H18B . 0.9700 ?
  C18 H18C . 0.9700 ?
  C19 C20 . 1.523(6) ?
  C19 H19A . 0.9800 ?
  C19 H19B . 0.9800 ?
  C20 H20A . 0.9700 ?
  C20 H20B . 0.9700 ?
  C20 H20C . 0.9700 ?
  C21 C22 . 1.377(7) ?
  C21 C26 . 1.396(7) ?
  C22 C23 . 1.383(8) ?
  C22 H22A . 0.9400 ?
  C23 C24 . 1.357(8) ?
  C23 H23A . 0.9400 ?
  C24 C25 . 1.363(8) ?
  C24 H24A . 0.9400 ?
  C25 C26 . 1.383(8) ?
  C25 H25A . 0.9400 ?
  C26 H26A . 0.9400 ?
  C27 C28 . 1.530(7) ?
  C27 H27A . 0.9800 ?
  C27 H27B . 0.9800 ?
  C28 H28A . 0.9700 ?
  C28 H28B . 0.9700 ?
  C28 H28C . 0.9700 ?
  C29 C30 . 1.508(6) ?
  C29 H29A . 0.9800 ?
  C29 H29B . 0.9800 ?
  C30 H30A . 0.9700 ?
  C30 H30B . 0.9700 ?
  C30 H30C . 0.9700 ?
_cod_database_code 2012727