data_2009010
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1648
_journal_page_last  1650
_publ_section_title
;
trans-Bis(N,N-diethylethylenediamine-N,N')dioxorhenium(V) chloride trihydrate
;
loop_
_publ_author_name
  'Engelbrecht, Hendrik P.'
  'Otto, Stefanus'
  'Roodt, Andreas'
_chemical_formula_moiety  'C12 H38 Cl N4 O5 Re'
_chemical_formula_iupac  '[ReO2 (C6 H16 N2 )2 ], Cl, 3H~2~O'
_chemical_formula_weight  540.11
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P-1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.1819(6)
_cell_length_b  8.3833(6)
_cell_length_c  8.4079(6)
_cell_angle_alpha  106.2440(10)
_cell_angle_beta  94.8790(10)
_cell_angle_gamma  109.6630(10)
_cell_volume  511.06(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.755
_exptl_crystal_density_meas  1.77
_diffrn_ambient_temperature  296(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  .5000  .5000  .5000  .02188(6) Uani d S 1 . . Re
  Cl1  .2136(13)  .9361(11)  .5578(18)  .0535(15) Uani d P  .50 . . Cl
  O1  .3471(3)  .4459(3)  .6316(3)  .0321(5) Uani d . 1 . . O
  N1  .2738(3)  .3908(4)  .2795(3)  .0270(5) Uani d . 1 . . N
  N2  .4805(4)  .2237(4)  .4069(4)  .0334(6) Uani d . 1 . . N
  HNA  .5895  .2200  .4152  .053(4) Uiso calc R 1 . . H
  HNB  .4205  .1614  .4691  .053(4) Uiso calc R 1 . . H
  C1  .3227(5)  .4587(5)  .1346(4)  .0356(7) Uani d . 1 . . C
  H1A  .2266  .3903  .0373  .053(4) Uiso calc R 1 . . H
  H1B  .4265  .4354  .1051  .053(4) Uiso calc R 1 . . H
  C2  .1150(4)  .4279(5)  .3318(4)  .0333(7) Uani d . 1 . . C
  H2A  .1483  .5568  .3772  .053(4) Uiso calc R 1 . . H
  H2B  .0844  .3798  .4223  .053(4) Uiso calc R 1 . . H
  C3  .2241(5)  .1906(5)  .2173(5)  .0409(8) Uani d . 1 . . C
  H3A  .1601  .1416  .1011  .053(4) Uiso calc R 1 . . H
  H3B  .1465  .1372  .2851  .053(4) Uiso calc R 1 . . H
  C4  .3866(6)  .1433(5)  .2276(5)  .0418(8) Uani d . 1 . . C
  H4A  .3526  .0141  .1905  .053(4) Uiso calc R 1 . . H
  H4B  .4628  .1910  .1560  .053(4) Uiso calc R 1 . . H
  C5  .3610(6)  .6569(6)  .1690(5)  .0441(8) Uani d . 1 . . C
  H5A  .3867  .6871  .0695  .053(4) Uiso calc R 1 . . H
  H5B  .4610  .7266  .2604  .053(4) Uiso calc R 1 . . H
  H5C  .2595  .6821  .1989  .053(4) Uiso calc R 1 . . H
  C6  -.0507(5)  .3509(7)  .1916(6)  .0504(10) Uani d . 1 . . C
  H6A  -.1451  .3783  .2379  .053(4) Uiso calc R 1 . . H
  H6B  -.0856  .2232  .1452  .053(4) Uiso calc R 1 . . H
  H6C  -.0249  .4031  .1041  .053(4) Uiso calc R 1 . . H
  OW1  .0610(10)  .2250(10)  .7209(10)  .0455(16) Uani d P  .50 . . O
  OW2  .1176(12)  .1813(11)  .7337(10)  .0526(18) Uani d P  .50 . . O
  OW3  .239(3)  -.068(3)  -.463(4)  .052(6) Uani d P  .50 . . O
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  .02013(9)  .02204(9)  .02755(9)  .00874(6)  .00767(6)  .01240(6)
  Cl1  .0366(15)  .0395(19)  .093(4)  .0156(15)  .0195(19)  .032(2)
  O1  .0251(11)  .0379(12)  .0372(12)  .0102(9)  .0082(9)  .0199(10)
  N1  .0243(12)  .0283(12)  .0300(12)  .0107(10)  .0050(10)  .0114(10)
  N2  .0325(14)  .0267(12)  .0447(16)  .0150(11)  .0071(12)  .0127(11)
  C1  .0412(18)  .0461(18)  .0273(14)  .0199(15)  .0106(13)  .0182(14)
  C2  .0241(14)  .0424(17)  .0383(16)  .0153(13)  .0068(12)  .0171(14)
  C3  .0404(19)  .0277(15)  .0466(19)  .0086(14)  -.0018(15)  .0085(14)
  C4  .051(2)  .0294(15)  .0446(19)  .0208(15)  .0057(16)  .0067(14)
  C5  .051(2)  .047(2)  .045(2)  .0210(17)  .0144(17)  .0276(17)
  C6  .0301(18)  .071(3)  .049(2)  .0211(18)  -.0022(16)  .020(2)
  OW1  .036(4)  .045(4)  .052(4)  .011(3)  .017(3)  .013(3)
  OW2  .056(5)  .051(4)  .048(4)  .012(3)  .012(3)  .021(3)
  OW3  .050(12)  .050(7)  .066(7)  .030(6)  .008(8)  .021(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 . 1.769(2) Yes
  Re1 O1 2_666 1.769(2) ?
  Re1 N2 2_666 2.172(3) ?
  Re1 N2 . 2.172(3) Yes
  Re1 N1 . 2.242(3) Yes
  Re1 N1 2_666 2.242(3) ?
  N1 C3 . 1.506(4) Yes
  N1 C2 . 1.507(4) Yes
  N1 C1 . 1.512(4) Yes
  N2 C4 . 1.485(5) Yes
  C1 C5 . 1.519(5) Yes
  C2 C6 . 1.535(5) Yes
  C3 C4 . 1.513(6) Yes
  OW1 OW2 .  .699(8) ?
  Cl1 OW2 1_565 2.572(14) Yes
  Cl1 OW1 2_566 2.767(15) Yes
  O1 OW1 . 2.763(8) Yes
  O1 OW2 . 2.779(9) Yes
  OW1 OW2 .  .699(8) Yes
  OW1 OW3 2 2.79(3) Yes
  OW2 OW3 1_556 2.80(3) Yes