#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010247.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_2010247
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1870
_journal_page_last  1872
_publ_section_title
;
Di-\m-oxo-bis[tris(2-pyridylmethyl)amine-N,N',N'',N''']rhenium(IV)
Tetrakis(hexafluorophosphate) Diacetone Tetrahydrate
;
loop_
_publ_author_name
  'Takahira, T.'
  'Umakoshi, K.'
  'Sasaki, Y.'
_chemical_formula_moiety  'C42 H56 F24 N8 O8 P4 Re2'
_chemical_formula_sum  'C42 H56 F24 N8 O8 P4 Re2'
_chemical_formula_weight  1753.23
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  13.192(4)
_cell_length_b  13.865(6)
_cell_length_c  9.822(3)
_cell_angle_alpha  104.02(3)
_cell_angle_beta  110.14(2)
_cell_angle_gamma  106.22(3)
_cell_volume  1501.0(10)
_cell_formula_units_Z  1
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.94
_refine_ls_R_factor_obs  0.045
_refine_ls_wR_factor_obs  0.051
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Re(1) .00937(3) .09092(2) .03195(3)
  P(1) -.2791(2) -.0742(2) -.6457(2)
  P(2) .2262(2) .5779(2) .6176(2)
  F(11) -.1856(7) -.0160(8) -.4767(9)
  F(12) -.2740(10)
  .0314(9) -.6590(10)
  F(13) -.3796(8) -.1392(8) -.8171(8)
  F(14) -.2880(10)
  -.1814(8) -.6350(10)
  F(15) -.3754(7) -.0690(9) -.5920(10)
  F(16) -.1887(8) -.0721(9) -.7080(10)
  F(21) .1402(8) .4603(5) .5770(10)
  F(22) .3256(7) .6935(6) .6800(10)
  F(23) .1786(9) .6180(6) .7390(10)
  F(24) .2711(8) .5394(6) .4970(10)
  F(25) .1680(10)
  .5972(8) .543(2)
  F(26) .3170(10)
  .5620(10)
  .743(2)
  O(1) -.0030(4) -.0038(4) -.1605(5)
  N(1) .0248(5) .2190(5) .2224(7)
  N(11) .0276(5) .2179(5) -.0580(7)
  N(21) -.1666(5) .0725(5) -.0339(7)
  N(31) .1933(5) .1768(5) .1576(7)
  C(12) .0490(7) .3146(6) .0424(9)
  C(13) .0792(8) .4089(7) .0090(10)
  C(14) .0830(10)
  .4003(8) -.1320(10)
  C(15) .0580(10)
  .2988(8) -.2380(10)
  C(16) .0302(8) .2072(7) -.1980(10)
  C(17) .0302(8) .3193(6) .1846(9)
  C(22) -.1865(7) .1200(6) .0880(10)
  C(23) -.2989(8) .1160(7) .0640(10)
  C(24) -.3901(8) .0621(8) -.0890(10)
  C(25) -.3676(7) .0169(7) -.2140(10)
  C(26) -.2545(7) .0241(6) -.1821(9)
  C(27) -.0834(7) .1754(6) .2486(9)
  C(32) .2289(7) .2446(6) .3057(9)
  C(33) .3477(8) .3134(8) .4010(10)
  C(34) .4285(8) .3140(8) .3380(10)
  C(35) .3905(8) .2469(8) .1830(10)
  C(36) .2692(7) .1776(6) .0920(10)
  C(37) .1373(7) .2391(7) .3634(9)
  O(2) .1966(7) -.2955(8) .1150(10)
  C(1) .323(2) -.2120(10)
  .390(2)
  C(2) .2810(10)
  -.2814(9) .2220(10)
  C(3) .3630(10)
  -.3400(10)
  .198(2)
  OW1 .486(2) -.490(2) .193(3)
  OW2 .593(2) -.4190(10)
  .057(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Re(1) Re(1') . . 2.3640(10)
  yes
  Re(1) O(1) . . 1.947(5) yes
  Re(1) O(1') . . 1.953(6) yes
  Re(1) N(1) . . 2.150(6) yes
  Re(1) N(11) . . 2.146(7) yes
  Re(1) N(21) . . 2.105(7) yes
  Re(1) N(31) . . 2.107(5) yes
  N(1) C(17) . . 1.510(10)
  yes
  N(1) C(27) . . 1.520(10)
  yes
  N(1) C(37) . . 1.540(10)
  yes
  N(11) C(12) . . 1.340(10)
  yes
  N(11) C(16) . . 1.360(10)
  yes
  N(21) C(22) . . 1.370(10)
  yes
  N(21) C(26) . . 1.358(8) yes
  N(31) C(32) . . 1.360(10)
  yes
  N(31) C(36) . . 1.370(10)
  yes
  C(12) C(13) . . 1.410(10)
  no
  C(12) C(17) . . 1.490(10)
  yes
  C(13) C(14) . . 1.38(2) no
  C(14) C(15) . . 1.40(2) no
  C(15) C(16) . . 1.41(2) no
  C(22) C(23) . . 1.400(10)
  no
  C(22) C(27) . . 1.509(9) yes
  C(23) C(24) . . 1.410(10)
  no
  C(24) C(25) . . 1.40(2) no
  C(25) C(26) . . 1.380(10)
  no
  C(32) C(33) . . 1.400(10)
  no
  C(32) C(37) . . 1.490(10)
  yes
  C(33) C(34) . . 1.40(2) no
  C(34) C(35) . . 1.40(2) no
  C(35) C(36) . . 1.420(10)
  no
  P(1) F(11) . . 1.521(7) no
  P(1) F(12) . . 1.480(10)
  no
  P(1) F(13) . . 1.570(6) no
  P(1) F(14) . . 1.490(10)
  no
  P(1) F(15) . . 1.550(10)
  no
  P(1) F(16) . . 1.510(10)
  no
  P(2) F(21) . . 1.564(7) no
  P(2) F(22) . . 1.568(7) no
  P(2) F(23) . . 1.590(10)
  no
  P(2) F(24) . . 1.540(10)
  no
  P(2) F(25) . . 1.01(2) no
  P(2) F(26) . . 1.50(2) no
  O(2) C(2) . . 1.170(10)
  no
  C(1) C(2) . . 1.50(2) no
  C(2) C(3) . . 1.57(3) no