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#$Date: 2025-08-18 18:14:33 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/06/1530630.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_1530630
loop_
_publ_author_name
'Radonovich, L.J.'
'Hoard, J.L.'
_publ_section_title
;
 The crystal structure and molecular stereochemistry of
 trans-aquonitrosyl(tetraammine)technetium dichloride. Correlation of
 stereochemistry with bonding theory.
;
_journal_name_full               'Journal of Physical Chemistry'
_journal_page_first              6711
_journal_page_last               6716
_journal_volume                  88
_journal_year                    1984
_chemical_formula_sum            'Cl2 H14 N5 O2 Tc'
_chemical_name_systematic        'Tc (N O) (N H3)4 (H2 O) Cl2'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.01
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.858
_cell_length_b                   10.579
_cell_length_c                   6.646
_cell_volume                     480.992
_citation_journal_id_ASTM        JPCHAX
_cod_data_source_file            Radonovich_JPCHAX_1984_1097.cif
_cod_data_source_block           H14Cl2N5O2Tc1
_cod_original_cell_volume        480.9921
_cod_original_formula_sum        'H14 Cl2 N5 O2 Tc1'
_cod_database_code               1530630
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
O2 O-2 0.4738 0.25 0.3882 1 0.0 2
Cl1 Cl-1 0.2699 -0.02002 0.6994 1 0.0 0
O1 O-2 -0.1255 0.25 -0.1083 1 0.0 0
N3 N-3 0.4191 0.25 -0.0586 1 0.0 3
Tc1 Tc+2 0.2169 0.25 0.1786 1 0.0 0
N1 N+2 0.0142 0.25 0.0118 1 0.0 0
N2 N-3 0.0614 0.25 0.4496 1 0.0 3
N4 N-3 0.2311 0.046 0.1957 1 0.0 3
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302552
