##############################################################################
#                                                                            #
# Br-Ru            # RuBr3 rt                                      # 1709082 #
#                                                                            #
##############################################################################

data_1709082
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Ru Br~3~'
_chemical_formula_sum                    'Br3 Ru'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            RuBr₃,oP16,59
_chemical_formula_weight                 340.8

# Bibliographic data

_publ_section_title
;
About Trihalides with TiI₃ Chain Structure: Proof of Pair Forming of Cations in β-RuCl₃ and RuBr₃ by Temperature Dependent Single Crystal X-ray Analyses
;
_journal_coden_ASTM                      ZAACAB
_journal_name_full                       'Z. Anorg. Allg. Chem.'
_journal_year                            2004
_journal_volume                          630
_journal_page_first                      2199
_journal_page_last                       2204
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Hillebrecht H.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;
'Ludwig T.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;
'Thiele G.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;

# Standardized crystallographic data

_cell_length_a                           5.8725
_cell_length_b                           11.2561
_cell_length_c                           6.4987
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             429.6
_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
 Ru
 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
 Ru Ru 4 f 0.0146 0.25 0.2539 1
 Br1 Br 4 e 0.25 0.0919 0.0966 1
 Br2 Br 4 e 0.25 0.5972 0.5932 1
 Br4 Br 2 b 0.25 0.75 0.0522 1
 Br3 Br 2 a 0.25 0.25 0.5694 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            5.27
_cell_measurement_temperature            ?
_cell_measurement_radiation              X-rays
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              423(3)
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          'Bruker AXS SMART'
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_radiation_wavelength             0.71073
_diffrn_reflns_number                    2989
_diffrn_reflns_theta_min                 3.13
_diffrn_reflns_theta_max                 28.36
_exptl_absorpt_coefficient_mu            31.324
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'Patterson and Fourier synthesis'
_refine_ls_number_parameters             34
_refine_ls_number_reflns                 624
_refine_ls_R_factor_gt                   0.0419
_refine_ls_wR_factor_gt                  0.0905

# End of data set 1709082

