##############################################################################
#                                                                            #
# I-Ni             # NiI2 rt                                       # 1300943 #
#                                                                            #
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data_1300943
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Ni I~2~'
_chemical_formula_sum                    'I2 Ni'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            CdCl₂,hR9,166
_chemical_formula_weight                 312.5

# Bibliographic data

_publ_section_title
'Die Kristallstruktur des Nickelbromids und -jodids'                          
_journal_coden_ASTM                      ZKKKAJ
_journal_name_full                       'Z. Kristallogr.'
_journal_year                            1934
_journal_volume                          88
_journal_page_first                      26
_journal_page_last                       34
_journal_language                        German
loop_
 _publ_author_name
 _publ_author_address
'Ketelaar J.A.A.'
;
Amsterdam University
Laboratorium voor Algemene en Anorganische Chemie
Amsterdam
Netherlands
;

# Standardized crystallographic data

_cell_length_a                           3.895
_cell_length_b                           3.895
_cell_length_c                           19.63
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             257.9
_cell_formula_units_Z                    3
_space_group_IT_number                   166
_space_group_name_H-M_alt                'R -3 m h'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x+y, y, z'
 4 '-x, -x+y, -z'
 5 '-x, -y, -z'
 6 '-y, -x, z'
 7 '-y, x-y, z'
 8 'x, x-y, z'
 9 'x-y, -y, -z'
 10 'x-y, x, -z'
 11 'y, -x+y, -z'
 12 'y, x, -z'
 13 '2/3+x, 1/3+y, 1/3+z'
 14 '2/3-x+y, 1/3-x, 1/3+z'
 15 '2/3-x+y, 1/3+y, 1/3+z'
 16 '2/3-x, 1/3-x+y, 1/3-z'
 17 '2/3-x, 1/3-y, 1/3-z'
 18 '2/3-y, 1/3-x, 1/3+z'
 19 '2/3-y, 1/3+x-y, 1/3+z'
 20 '2/3+x, 1/3+x-y, 1/3+z'
 21 '2/3+x-y, 1/3-y, 1/3-z'
 22 '2/3+x-y, 1/3+x, 1/3-z'
 23 '2/3+y, 1/3-x+y, 1/3-z'
 24 '2/3+y, 1/3+x, 1/3-z'
 25 '1/3+x, 2/3+y, 2/3+z'
 26 '1/3-x+y, 2/3-x, 2/3+z'
 27 '1/3-x+y, 2/3+y, 2/3+z'
 28 '1/3-x, 2/3-x+y, 2/3-z'
 29 '1/3-x, 2/3-y, 2/3-z'
 30 '1/3-y, 2/3-x, 2/3+z'
 31 '1/3-y, 2/3+x-y, 2/3+z'
 32 '1/3+x, 2/3+x-y, 2/3+z'
 33 '1/3+x-y, 2/3-y, 2/3-z'
 34 '1/3+x-y, 2/3+x, 2/3-z'
 35 '1/3+y, 2/3-x+y, 2/3-z'
 36 '1/3+y, 2/3+x, 2/3-z'
loop_
 _atom_type_symbol
 I
 Ni
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
 I I 6 c 0 0 0.25 1
 Ni Ni 3 a 0 0 0 1


_exptl_crystal_colour                    black
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            6.04
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Cu Ka'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               film
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   'X-rays, Cu Ka'
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?
_pd_proc_ls_proof_R_factor               ?
_pd_proc_ls_proof_wR_factor              ?
_refine_ls_R_I_factor                    ?

# Published diffraction lines

loop_
 _refln_index_h
 _refln_index_k
 _refln_index_l
 _refln_d_spacing
 _refln_intensity_meas
 0 0 3 6.295 6
 0 0 6 3.258 8
 0 1 2 3.174 3
 1 0 4 2.778 8
 0 0 9 2.172 3
 0 1 8 1.991 7
 1 1 0 1.946 7
 1 0 10 1.703 3
 1 1 6 1.67 4
 0 0 12 1.64 5
 0 2 4 1.597 4
 2 0 8 1.391 4
 0 0 15 1.309 2.5
 0 1 14 1.288 3
 1 2 2 1.264 3.5
 1 1 12 1.254 6
 2 1 4 1.234 6
 1 0 16 1.153 4
 3 0 0 1.128 4
 0 0 18 1.09 4
 2 0 14 1.08 3
 2 1 10 1.067 4
 0 2 16 0.995 3
 2 2 0 0.976 3
 1 1 18 0.953 3
 1 2 14 0.945 4
 0 0 21 0.934 5
 3 0 12 0.927 4
 1 3 4 0.921 5
 2 1 16 0.887 5
 3 1 8 0.877 5

# End of data set 1300943

