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#                                                                            #
# Cl-Cr            # CrCl3 rt                                      # 1300742 #
#                                                                            #
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data_1300742
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Cr Cl~3~'
_chemical_formula_sum                    'Cl3 Cr'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            AlCl₃,mS16,12
_chemical_formula_weight                 158.4

# Bibliographic data

_publ_section_title
;
X-Ray Diffraction and Nuclear Quadrupole Resonance Studies of Chromium Trichloride
;
_journal_coden_ASTM                      JCPSA6
_journal_name_full                       'J. Chem. Phys.'
_journal_year                            1964
_journal_volume                          40
_journal_page_first                      1958
_journal_page_last                       1967
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Morosin B.'
;
Sandia National Laboratories (SNL)
Albuquerque
U.S.A. New Mexico
;
'Narath A.'
;
Sandia National Laboratories (SNL)
Albuquerque
U.S.A. New Mexico
;

# Standardized crystallographic data

_cell_length_a                           5.9588
_cell_length_b                           10.3206
_cell_length_c                           6.1138
_cell_angle_alpha                        90
_cell_angle_beta                         108.495
_cell_angle_gamma                        90
_cell_volume                             356.6
_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
 Cl
 Cr
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
 Cl2 Cl 8 j 0.25115 0.32311 0.22891 1
 Cl1 Cl 4 i 0.22048 0 0.23158 1
 Cr Cr 4 g 0 0.1667 0 1


_exptl_crystal_colour                    'red violet'
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            2.95
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Mo Ka1'
_cell_measurement_wavelength             0.70926
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              298
_diffrn_measurement_device               diffractometer
_diffrn_measurement_device_type          Picker
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           empirical
_computing_structure_solution
'starting values derived from related structure'                              
_refine_ls_number_parameters             21
_refine_ls_number_reflns                 249
_refine_ls_R_factor_gt                   0.086
_refine_ls_wR_factor_gt                  ?

# End of data set 1300742

