#------------------------------------------------------------------------------
#$Date: 2016-12-12 15:02:45 +0100 (lun 12 de dic de 2016) $
#$Revision: 189075 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343640.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_4343640
loop_
_publ_author_name
'Bratton, W. K.'
'Cotton, F. A.'
_publ_section_title
;
 Characterization of the trinegative octachloroditechnetate ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              789
_journal_page_last               793
_journal_volume                  9
_journal_year                    1970
_chemical_formula_sum            'Cl8 H16 N3 O2 Tc2'
_chemical_name_systematic        '(N H4)3 Tc2 Cl8 (H2 O)2'
_space_group_IT_number           154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.04
_cell_length_b                   13.04
_cell_length_c                   8.4
_cell_volume                     1236.987
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Bratton_INOCAJ_1970_1115.cif
_cod_data_source_block           H16Cl8N3O2Tc2
_cod_original_formula_sum        'H16 Cl8 N3 O2 Tc2'
_cod_database_code               4343640
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+2/3
-x+y,-x,z+1/3
y,x,-z
-x,-x+y,-z+2/3
x-y,-y,-z+1/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Cl2 Cl 0.494 0.4384 0.2642 1 0.0 0
N2 N 0.299 0.299 0 1 0.0 4
O1 O 0.18 0.231 -0.275 0.5 0.0 2
Cl3 Cl 0.5695 0.3645 -0.0595 1 0.0 0
Tc1 Tc 0.6336 0.552 0.0639 1 0.0 0
N1 N 0.483 0.673 0.416 1 0.0 4
O2 O 0 0.053 0.8333 1 0.0 2
Cl4 Cl 0.8132 0.6174 -0.0683 1 0.0 0
Cl1 Cl 0.7402 0.6837 0.2682 1 0.0 0
