#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/90/2009010.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_2009010
loop_
_publ_author_name
'Engelbrecht, Hendrik P.'
'Otto, Stefanus'
'Roodt, Andreas'
_publ_section_title
;
trans-Bis(N,N-diethylethylenediamine-N,N')dioxorhenium(V) chloride trihydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1648
_journal_page_last               1650
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[ReO2 (C6 H16 N2 )2 ], Cl, 3H~2~O'
_chemical_formula_moiety         'C12 H38 Cl N4 O5 Re'
_chemical_formula_weight         540.11
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_cell_angle_alpha                106.2440(10)
_cell_angle_beta                 94.8790(10)
_cell_angle_gamma                109.6630(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1819(6)
_cell_length_b                   8.3833(6)
_cell_length_c                   8.4079(6)
_cell_measurement_temperature    296(2)
_cell_volume                     511.06(6)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      1.77
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2009010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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