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# I-Ir             # IrI3                                          # 1300478 #
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data_1300478
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Ir I~3~'
_chemical_formula_sum                    'I3 Ir'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            AlCl₃,mS16,12
_chemical_formula_weight                 572.9

# Bibliographic data

_publ_section_title
'Zur Struktur von β-RuCl₃, RuJ₃, IrBr₃ und IrJ₃'                     
_journal_coden_ASTM                      ANCEAD
_journal_name_full                       'Angew. Chem.'
_journal_year                            1968
_journal_volume                          80
_journal_page_first                      155b
_journal_page_last                       ?
_journal_language                        German
loop_
 _publ_author_name
 _publ_author_address
'Brodersen K.'
;
Erlangen-Nurnberg Friedrich Alexander University (FAU)
Institut fur Anorganische Chemie
Erlangen
Germany
;

# Standardized crystallographic data

_cell_length_a                           6.74
_cell_length_b                           11.75
_cell_length_c                           6.8
_cell_angle_alpha                        90
_cell_angle_beta                         108.
_cell_angle_gamma                        90
_cell_volume                             512.2
_cell_formula_units_Z                    4
_space_group_IT_number                   12
_space_group_name_H-M_alt                'C 1 2/m 1'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'
 3 '-x, y, -z'
 4 'x, -y, z'
 5 '1/2+x, 1/2+y, z'
 6 '1/2-x, 1/2-y, -z'
 7 '1/2-x, 1/2+y, -z'
 8 '1/2+x, 1/2-y, z'

# Atomic positions taken from type-defining entry

loop_
 _atom_type_symbol
 I
 Ir
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
 I1 I 8 j 0.2518 0.32131 0.2248 1
 I2 I 4 i 0.2147 0 0.2263 1
 Ir1 Ir 4 g 0 0.1662 0 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            7.43
_cell_measurement_temperature            ?
_cell_measurement_radiation              ?
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   ?
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            ?
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?

# End of data set 1300478

