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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/63/2106311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106311
loop_
_publ_author_name
'Flack, H.D.'
_publ_section_title
;
 Les Structures Cristallines et Moleculaires des Complexes Thiocyanato et
 Isothiocyanato d'Iridium ou de Rhodium(III). II.
 Isothiocyanatopenta-ammine iridium(III) dichloride
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2610
_journal_page_last               2611
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'C H15 Cl2 Ir N6 S'
_chemical_name_systematic        '(Ir (N C S) (N H3)5) Cl2'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.314
_cell_length_b                   10.314
_cell_length_c                   10.314
_cell_volume                     1097.189
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Flack_ACBCAR_1973_1033.cif
_cod_data_source_block           C1H15Cl2Ir1N6S1
_cod_original_formula_sum        'C1 H15 Cl2 Ir1 N6 S1'
_cod_database_code               2106311
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
x,-y,-z
y,x,-z
-x,y,-z
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z,x,y
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z+1/2,y+1/2,x
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z+1/2,-y+1/2,-x
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
N1 N-3 0.199 0 0 1 0.0
S1 S-2 0.49 0 0 0.166 0.0
Ir1 Ir+3 0 0 0 1 0.0
Cl1 Cl-1 0.25 0.25 0.25 1 0.0
C1 C+4 0.32 0 0 0.166 0.0
