#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:30:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179064 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302639.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_4302639
loop_
_publ_author_name
'Philippe F. Weck'
'Eunja Kim'
'Frédéric Poineau'
'Efrain E. Rodriguez'
'Alfred P. Sattelberger'
'Kenneth R. Czerwinski'
_publ_section_title
;
Technetium(IV) Halides Predicted from First-Principles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6555
_journal_page_last               6558
_journal_paper_doi               10.1021/ic900476m
_journal_volume                  48
_journal_year                    2009
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2009-02-24
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   10.0077
_cell_length_b                   11.9210
_cell_length_c                   5.5978
_cell_volume                     667.828
_cod_data_source_file            ic900476m_si_001_1.cif
_cod_data_source_block           TcF4
_cod_database_code               4302639
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
-x,-y,-z
x+1/2,y,-z+1/2
x,-y+1/2,z+1/2
-x+1/2,y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Tc1 Tc 1.12783 0.17493 0.90562 0.00000 Uiso 1.00
F9 F 1.22192 0.30080 1.09074 0.00000 Uiso 1.00
F10 F 1.03357 0.19955 1.21974 0.00000 Uiso 1.00
F11 F 1.24635 0.07234 1.04170 0.00000 Uiso 1.00
F12 F 1.00898 0.07220 0.77022 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tc1 F9 2.052 .
Tc1 F10 2.017 .
Tc1 F11 1.866 .
Tc1 F12 1.868 .
Tc1 F9 2.019 7_554
Tc1 F10 2.052 7_554
F9 Tc1 2.019 7
F10 Tc1 2.052 7
