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#$Date: 2016-09-16 14:55:27 +0300 (Fri, 16 Sep 2016) $
#$Revision: 186592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/68/1536834.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_1536834
loop_
_publ_author_name
'Rankin, D.A.'
_publ_section_title
;
 The chloro and bromo complexes of iridium(III) and iridium(IV). II
 Structural chemistry of Ir(III) complexes
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              871
_journal_page_last               883
_journal_volume                  36
_journal_year                    1983
_chemical_formula_sum            'Cl6 H14 Ir N3 O'
_chemical_name_systematic        '(N H4)3 (Ir Cl6) (H2 O)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.229
_cell_length_b                   7.011
_cell_length_c                   14.088
_cell_volume                     1207.870
_citation_journal_id_ASTM        AJCHAS
_cod_data_source_file            Rankin_AJCHAS_1983_687.cif
_cod_data_source_block           H14Cl6Ir1N3O1
_cod_original_cell_volume        1207.87
_cod_original_formula_sum        'H14 Cl6 Ir1 N3 O1'
_cod_database_code               1536834
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
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
N2 N-3 0.0561 -0.25 0.1451 1 0.0 4
Cl1 Cl-1 0.365 0.25 0.052 1 0.0 0
Cl4 Cl-1 0.1556 0.0146 -0.0363 1 0.0 0
Cl3 Cl-1 0.3963 0.0159 -0.1521 1 0.0 0
Cl2 Cl-1 0.1865 0.25 -0.2441 1 0.0 0
N1 N-3 0.1077 0.25 -0.4635 1 0.0 4
Ir1 Ir+3 0.27524 0.25 -0.09476 1 0.0 0
O1 O-2 0.059 0.25 0.1571 1 0.0 2
N3 N-3 0.3315 0.25 0.279 1 0.0 4