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# Cl-Co            # CoCl2 rt                                      # 1720169 #
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data_1720169
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Co Cl~2~'
_chemical_formula_sum                    'Cl2 Co'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            CdCl₂,hR9,166
_chemical_formula_weight                 129.8

# Bibliographic data

_publ_section_title
;
The Structure and Colour of Anhydrous Cobalt Chloride, CoCl₂, at Room and very Low Temperatures
;
_journal_coden_ASTM                      ZKKKAJ
_journal_name_full                       'Z. Kristallogr.'
_journal_year                            1934
_journal_volume                          88
_journal_page_first                      136
_journal_page_last                       141
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Grime H.'
;
Manchester University
Manchester
United Kingdom
;
'Santos J.A.'
;
Manchester University
Manchester
United Kingdom
;

# Standardized crystallographic data

_cell_length_a                           3.5434
_cell_length_b                           3.5434
_cell_length_c                           17.4311
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             189.5
_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
 Cl
 Co
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 6 c 0 0 0.25 1
 Co Co 3 a 0 0 0 1


_exptl_crystal_colour                    blue
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            3.41
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Cu Ka, Ni Ka'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               film
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   'X-rays, Cu Ka, Ni Ka'
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'crystal chemical considerations'
_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
 2 1 1 2.515 7
 2 2 1 2.309 2
 3 3 3 1.941 2
 3 2 2 1.938 ?
 3 3 2 1.781 7
 1 -1 0 1.776 ?
 2 1 0 1.698 3
 1 1 -1 1.532 1
 4 4 4 1.456 5
 2 2 0 1.451 ?
 4 4 3 1.411 2
 3 1 1 1.407 ?
 4 3 2 1.31 2
 3 3 1 1.309 ?
 4 2 2 1.257 3
 2 -1 0 1.16 2
 5 4 3 1.126 3
 3 1 0 1.123 ?
 5 3 3 1.105 1
 3 2 0 1.103 ?
 4 2 1 1.054 1
 6 5 5 1.029 7
 4 3 1 1.026 ?
 -2 1 1 1.025 ?
 5 5 3 1.012 2
 2 2 -1 1.01 ?
 6 5 4 0.974 2

# End of data set 1720169

