#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012252.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_2012252
loop_
_publ_author_name
'Figgis, Brian N.'
'Sobolev, Alexandre N.'
'Schultz, Arthur J.'
'Reynolds, Philip A.'
_publ_section_title
;
Tetrachlorobis(N^1^-phenylacetamidino-N^2^)rhenium(IV) at 11 K
by X-ray diffraction and at 20 K by neutron diffraction
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1151
_journal_page_last               1153
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re Cl4 (C8 H10 N2)2]'
_chemical_formula_moiety         'C16 H20 Cl4 N4 Re'
_chemical_formula_sum            'C16 H20 Cl4 N4 Re'
_chemical_formula_weight         596.36
_chemical_name_common            bis(N-phenylacetamidino)ReCl~4~
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.604(4)
_cell_length_b                   7.2680(10)
_cell_length_c                   12.436(2)
_cell_measurement_temperature    11(2)
_cell_volume                     1952.7(5)
_diffrn_ambient_temperature      11(2)
_exptl_crystal_density_diffrn    2.029
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
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
Re .2500 .2500 .083209(10) .00397(5) Uani d S 1 . . Re
Cl1 .33668(3) .05424(8) .09090(4) .00716(11) Uani d . 1 . . Cl
Cl2 .29326(3) .43940(8) -.05339(4) .00710(10) Uani d . 1 . . Cl
N1 .28804(10) .4120(3) .20389(17) .0075(4) Uani d . 1 . . N
H11 .2648(12) .4233(7) .258(3) .022 Uiso calc R 1 . . H
N2 .38612(10) .4763(3) .14182(18) .0085(4) Uani d . 1 . . N
H12 .3796(3) .386(4) .092(2) .026 Uiso calc R 1 . . H
C11 .34124(12) .5012(3) .2137(2) .0067(4) Uani d . 1 . . C
C12 .35108(12) .6356(4) .3038(2) .0092(5) Uani d . 1 . . C
H12A .3227(12) .613(3) .3578(18) .041 Uiso calc R 1 . . H
H12B .3459(14) .754(3) .2784(9) .041 Uiso calc R 1 . . H
H12C .3906(12) .622(3) .3307(18) .041 Uiso calc R 1 . . H
C13 .44366(11) .5745(4) .1325(2) .0070(4) Uani d . 1 . . C
C14 .45149(12) .6880(4) .0434(2) .0082(4) Uani d . 1 . . C
H14 .4183(16) .7117(12) -.003(2) .025 Uiso calc R 1 . . H
C15 .50933(12) .7661(4) .0237(2) .0097(5) Uani d . 1 . . C
H15 .5154(3) .846(4) -.040(3) .029 Uiso calc R 1 . . H
C16 .55837(12) .7321(4) .0929(2) .0088(5) Uani d . 1 . . C
H16 .597(2) .786(3) .0793(7) .026 Uiso calc R 1 . . H
C17 .55031(12) .6195(4) .1824(2) .0084(5) Uani d . 1 . . C
H17 .5849(15) .5967(10) .231(2) .025 Uiso calc R 1 . . H
C18 .49289(12) .5390(4) .2026(2) .0077(4) Uani d . 1 . . C
H18 .4875(3) .465(4) .260(3) .023 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
Re .00452(7) .00618(7) .00120(7) -.00034(5) .000 .000
Cl1 .0068(2) .0093(2) .0054(2) .0012(2) .00021(19) .0001(2)
Cl2 .0077(2) .0097(2) .0038(2) -.0010(2) .0004(2) .0014(2)
N1 .0085(9) .0102(10) .0037(8) -.0007(8) -.0009(8) -.0007(8)
N2 .0076(9) .0125(10) .0054(8) -.0034(8) .0011(8) -.0034(8)
C11 .0077(10) .0078(10) .0046(9) .0020(8) -.0010(9) .0019(8)
C12 .0092(10) .0115(11) .0068(11) -.0007(9) .0023(9) -.0028(9)
C13 .0064(10) .0095(11) .0051(10) -.0008(9) -.0003(8) -.0024(9)
C14 .0104(11) .0102(10) .0040(10) .0006(9) -.0008(9) .0001(9)
C15 .0131(11) .0104(12) .0057(10) -.0003(9) .0027(9) -.0005(9)
C16 .0080(10) .0096(11) .0087(11) -.0020(9) .0015(9) -.0019(10)
C17 .0074(10) .0107(11) .0072(10) .0011(9) -.0015(9) -.0035(9)
C18 .0101(11) .0080(11) .0049(10) -.0004(9) -.0013(9) .0001(9)
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
Re N1 . 2.077(2) ?
Re N1 2 2.077(2) ?
Re Cl1 . 2.3539(7) ?
Re Cl1 2 2.3539(7) ?
Re Cl2 2 2.3778(6) ?
Re Cl2 . 2.3778(6) ?
N1 C11 . 1.325(3) ?
N1 H11 . .842 ?
N2 C11 . 1.331(3) ?
N2 C13 . 1.438(3) ?
N2 H12 . .910 ?
C11 C12 . 1.502(4) ?
C12 H12A . .923 ?
C12 H12B . .939 ?
C12 H12C . .939 ?
C13 C14 . 1.392(4) ?
C13 C18 . 1.399(3) ?
C14 C15 . 1.394(4) ?
C14 H14 . .934 ?
C15 C16 . 1.387(4) ?
C15 H15 . .986 ?
C16 C17 . 1.393(4) ?
C16 H16 . .946 ?
C17 C18 . 1.394(4) ?
C17 H17 . .976 ?
C18 H18 . .902 ?