##############################################################################
#                                                                            #
# Br-Mo            # MoBr3 rt                                      # 1300416 #
#                                                                            #
##############################################################################

data_1300416
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Mo Br~3~'
_chemical_formula_sum                    'Br3 Mo'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            RuBr₃,oP16,59
_chemical_formula_weight                 335.7

# Bibliographic data

_publ_section_title
'Die Verfeinerung der MoBr₃-Struktur'                                       
_journal_coden_ASTM                      JSSCBI
_journal_name_full                       'J. Solid State Chem.'
_journal_year                            1972
_journal_volume                          4
_journal_page_first                      410
_journal_page_last                       416
_journal_language                        German
loop_
 _publ_author_name
 _publ_author_address
'Babel D.'
;
Marburg Philipps University
Institut fur Anorganische Chemie
Marburg
Germany
;

# Standardized crystallographic data

_cell_length_a                           6.06
_cell_length_b                           11.423
_cell_length_c                           6.595
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             456.5
_cell_formula_units_Z                    4
_space_group_IT_number                   59
_space_group_name_H-M_alt                'P m m n (origin choice 2)'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '1/2-x, 1/2-y, z'
 3 '1/2-x, y, z'
 4 '-x, -y, -z'
 5 '-x, 1/2+y, -z'
 6 '1/2+x, -y, -z'
 7 '1/2+x, 1/2+y, -z'
 8 'x, 1/2-y, z'
loop_
 _atom_type_symbol
 Mo
 Br
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
 Mo Mo 4 f 0.0092 0.25 0.2524 1
 Br4 Br 4 e 0.25 0.0946 0.092 1
 Br3 Br 4 e 0.25 0.5984 0.5917 1
 Br2 Br 2 b 0.25 0.75 0.0554 1
 Br1 Br 2 a 0.25 0.25 0.569 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            4.88
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Cu Ka'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'Weissenberg photographs'
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   'X-rays, Cu Ka'
_diffrn_reflns_number                    393
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           yes
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 66
_refine_ls_R_factor_gt                   0.112
_refine_ls_wR_factor_gt                  ?

# End of data set 1300416

