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#                                                                            #
# Br-Ir            # IrBr3                                         #  541774 #
#                                                                            #
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data_541774
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Ir Br~3~'
_chemical_formula_sum                    'Br3 Ir'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            AlCl₃,mS16,12
_chemical_formula_weight                 431.9

# Bibliographic data

_publ_section_title
;
Die Struktur des IrBr₃ und uber die Ursachen der Fehlordnungserscheinungen bei den in Schichtenstrukturen kristallisierenden Edelmetalltrihalogeniden
;
_journal_coden_ASTM                      JCOMAH
_journal_name_full                       'J. Less-Common Met.'
_journal_year                            1968
_journal_volume                          15
_journal_page_first                      347
_journal_page_last                       354
_journal_language                        German
loop_
 _publ_author_name
 _publ_author_address
'Brodersen K.'
;
Erlangen-Nurnberg Friedrich Alexander University (FAU)
Institut fur Anorganische Chemie
Erlangen
Germany
;
'Thiele G.'
;
Erlangen-Nurnberg Friedrich Alexander University (FAU)
Institut fur Anorganische Chemie
Erlangen
Germany
;
'Ohnsorge H.'
;
Erlangen-Nurnberg Friedrich Alexander University (FAU)
Institut fur Anorganische Chemie
Erlangen
Germany
;
'Recke I.'
;
Erlangen-Nurnberg Friedrich Alexander University (FAU)
Institut fur Anorganische Chemie
Erlangen
Germany
;
'Moers F.'
;
Erlangen-Nurnberg Friedrich Alexander University (FAU)
Institut fur Anorganische Chemie
Erlangen
Germany
;

# Standardized crystallographic data

_cell_length_a                           6.3
_cell_length_b                           10.98
_cell_length_c                           6.34
_cell_angle_alpha                        90
_cell_angle_beta                         108.7
_cell_angle_gamma                        90
_cell_volume                             415.41
_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'
loop_
 _atom_type_symbol
 Br
 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
 Br2 Br 8 j 0.253 0.328 0.228 1
 Br1 Br 4 i 0.233 0 0.226 1
 Ir Ir 4 g 0 0.167 0 1


_exptl_crystal_colour                    'green, dark'
_exptl_crystal_density_meas              6.82
_exptl_crystal_density_diffrn            6.91
_cell_measurement_temperature            ?
_cell_measurement_radiation              X-rays
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device
'precession and Weissenberg photographs'                                      
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 28
_refine_ls_R_factor_gt                   0.17
_refine_ls_wR_factor_gt                  ?

# End of data set 541774

