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#                                                                            #
# Cr-I             # CrI2 orth                                     #  308013 #
#                                                                            #
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data_308013
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Cr I~2~'
_chemical_formula_sum                    'Cr I2'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            CrI₂,oS12,36
_chemical_formula_weight                 305.8
_chemical_melting_point                  1140

# Bibliographic data

_publ_section_title                      'Etude du systeme chrome-iode'
_journal_coden_ASTM                      CHDCAQ
_journal_name_full                       'C. R. Seances Acad. Sci., Ser. C'
_journal_year                            1972
_journal_volume                          275
_journal_page_first                      111
_journal_page_last                       114
_journal_language                        French
loop_
 _publ_author_name
 _publ_author_address
'Guen L.'
;
Paris Descartes University
Laboratoire de Chimie Minerale Structurale
Paris
France
;
'Alleaume M.'
;
Paris Descartes University
Laboratoire de Chimie Minerale Structurale
Paris
France
;
'Eholie R.'
;
Abobo-Adjame University (UAA)
Laboratoire de Chimie Minerale
Abidjan
Cote d'Ivoire
;
'Flahaut J.'
;
Paris Descartes University
Laboratoire de Chimie Minerale Structurale
Paris
France
;

# Standardized crystallographic data

_cell_length_a                           3.9
_cell_length_b                           7.57
_cell_length_c                           13.54
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             399.7
_cell_formula_units_Z                    4
_space_group_IT_number                   36
_space_group_name_H-M_alt                'C m c 21'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, 1/2+z'
 3 '-x, y, z'
 4 'x, -y, 1/2+z'
 5 '1/2+x, 1/2+y, z'
 6 '1/2-x, 1/2-y, 1/2+z'
 7 '1/2-x, 1/2+y, z'
 8 '1/2+x, 1/2-y, 1/2+z'

# Atomic positions taken from type-defining entry

loop_
 _atom_type_symbol
 I
 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
 I1 I 4 a 0 0.030 0.000 1
 I2 I 4 a 0 0.293 0.241 1
 Cr1 Cr 4 a 0 0.664 0.121 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              4.92
_exptl_crystal_density_diffrn            5.08
_cell_measurement_temperature            ?
_cell_measurement_radiation              X-rays
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'Weissenberg photographs'
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   ?
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            ?
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?

# Published diffraction lines

loop_
 _refln_index_h
 _refln_index_k
 _refln_index_l
 _refln_d_spacing
 _refln_intensity_meas
 0 2 1 3.644 9
 1 1 0 3.388 100
 0 2 2 3.323 65
 1 1 2 3.093 45
 0 2 3 2.9 13
 1 1 3 2.75 15
 1 1 4 2.414 12
 0 0 6 2.265 3
 0 2 5 2.204 2
 1 1 5 2.135 17
 1 3 0 2.121 40
 1 3 1 2.094 16
 1 3 2 2.021 3
 2 0 0 1.958 18

# End of data set 308013

