##############################################################################
#                                                                            #
# Br-Ti            # TiBr3 ht                                      #  541944 #
#                                                                            #
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data_541944
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Ti Br~3~'
_chemical_formula_sum                    'Br3 Ti'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            BiI₃,hR24,148
_chemical_formula_weight                 287.6

# Bibliographic data

_publ_section_title
'The synthesis and crystal structures of TiBr₄, TiBr₃, and Ti(AlBr₄)₂'
_journal_coden_ASTM                      RJICAQ
_journal_name_full                       'Russ. J. Inorg. Chem.'
_journal_year                            1990
_journal_volume                          35
_journal_page_first                      494
_journal_page_last                       498
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Troyanov S.I.'
;
Moscow M.V. Lomonosov State University (MSU)
Moscow
Russia
;
'Rybakov V.B.'
;
Moscow M.V. Lomonosov State University (MSU)
Department of Chemistry
Moscow
Russia
;
'Ionov V.M.'
;
Moscow M.V. Lomonosov State University (MSU)
Moscow
Russia
;

# Standardized crystallographic data

_cell_length_a                           6.478
_cell_length_b                           6.478
_cell_length_c                           18.632
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             677.13
_cell_formula_units_Z                    6
_space_group_IT_number                   148
_space_group_name_H-M_alt                'R -3 h'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x, -y, -z'
 4 '-y, x-y, z'
 5 'x-y, x, -z'
 6 'y, -x+y, -z'
 7 '2/3+x, 1/3+y, 1/3+z'
 8 '2/3-x+y, 1/3-x, 1/3+z'
 9 '2/3-x, 1/3-y, 1/3-z'
 10 '2/3-y, 1/3+x-y, 1/3+z'
 11 '2/3+x-y, 1/3+x, 1/3-z'
 12 '2/3+y, 1/3-x+y, 1/3-z'
 13 '1/3+x, 2/3+y, 2/3+z'
 14 '1/3-x+y, 2/3-x, 2/3+z'
 15 '1/3-x, 2/3-y, 2/3-z'
 16 '1/3-y, 2/3+x-y, 2/3+z'
 17 '1/3+x-y, 2/3+x, 2/3-z'
 18 '1/3+y, 2/3-x+y, 2/3-z'
loop_
 _atom_type_symbol
 Br
 Ti
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
 Br Br 18 f 0.33393 0.01487 0.08697 1
 Ti Ti 6 c 0 0 0.1664 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            4.23
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Mo Ka'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          'Enraf-Nonius CAD4'
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           no
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             15
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   0.065
_refine_ls_wR_factor_gt                  ?

# End of data set 541944

