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# Cl-Sc            # ScCl3                                         # 1301554 #
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data_1301554
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Sc Cl~3~'
_chemical_formula_sum                    'Cl3 Sc'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            BiI₃,hR24,148
_chemical_formula_weight                 151.3

# Bibliographic data

_publ_section_title
'Crystal Structure of ScCl₃ Refined from Powder Neutron Diffraction Data'   
_journal_coden_ASTM                      ACHSE7
_journal_name_full                       'Acta Chem. Scand.'
_journal_year                            1994
_journal_volume                          48
_journal_page_first                      294
_journal_page_last                       297
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Fjellvag H.'
;
Oslo University (UiO)
Department of Chemistry
Oslo
Norway
;
'Karen P.'
;
Oslo University (UiO)
Department of Chemistry
Oslo
Norway
;

# Standardized crystallographic data

_cell_length_a                           6.3775
_cell_length_b                           6.3775
_cell_length_c                           17.79
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             626.6
_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
 Cl
 Sc
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
 Cl Cl 18 f 0.33233 0.01137 0.08767 1
 Sc Sc 6 c 0 0 0.16667 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            2.41
_cell_measurement_temperature            ?
_cell_measurement_radiation              neutrons
_cell_measurement_wavelength             1.5938
_pd_proc_wavelength                      1.5938
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type
'France, Grenoble, Institut Laue-Langevin ILL, D2B'                           
_diffrn_radiation_type                   neutrons
_diffrn_radiation_wavelength             1.5938
_diffrn_reflns_number                    237
_diffrn_reflns_theta_min                 3
_diffrn_reflns_theta_max                 77
_pd_proc_2theta_range_min                6
_pd_proc_2theta_range_max                154
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             20
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?
_pd_proc_ls_proof_R_factor               0.328
_pd_proc_ls_proof_wR_factor              ?
_refine_ls_R_I_factor                    0.174

# End of data set 1301554

