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# I-Mo             # MoI2                                          #  541943 #
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data_541943
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Mo I~2~'
_chemical_formula_sum                    'I2 Mo'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            MoCl₂,oS72,64
_chemical_formula_weight                 349.7

# Bibliographic data

_publ_section_title
'Preparation and Structure of Molybdenum Di-iodide'                           
_journal_coden_ASTM                      RJICAQ
_journal_name_full                       'Russ. J. Inorg. Chem.'
_journal_year                            1981
_journal_volume                          26
_journal_page_first                      1060
_journal_page_last                       1062
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Aliev Z.G.'
;
Russian Academy of Sciences (RAS)
Moscow
Russia
;
'Klinkova L.A.'
;
Russian Academy of Sciences (RAS)
Institute of Solid State Physics
Moscow-Chernogolovka
Russia
;
'Dubrovin I.V.'
;
National Academy of Sciences of Ukraine (NASU)
Kiev
Ukraine
;
'Atovmyan L.O.'
;
Russian Academy of Sciences (RAS)
Moscow
Russia
;

# Standardized crystallographic data

_cell_length_a                           15.803
_cell_length_b                           12.562
_cell_length_c                           12.562
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             2493.77
_cell_formula_units_Z                    24
_space_group_IT_number                   64
_space_group_name_H-M_alt                'C m c e'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, 1/2-y, 1/2+z'
 3 '-x, -y, -z'
 4 '-x, 1/2+y, 1/2-z'
 5 '-x, y, z'
 6 'x, 1/2-y, 1/2+z'
 7 'x, -y, -z'
 8 'x, 1/2+y, 1/2-z'
 9 '1/2+x, 1/2+y, z'
 10 '1/2-x, 1-y, 1/2+z'
 11 '1/2-x, 1/2-y, -z'
 12 '1/2-x, 1+y, 1/2-z'
 13 '1/2-x, 1/2+y, z'
 14 '1/2+x, 1-y, 1/2+z'
 15 '1/2+x, 1/2-y, -z'
 16 '1/2+x, 1+y, 1/2-z'
loop_
 _atom_type_symbol
 I
 Mo
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(2) I 16 g 0.1233 0.0736 0.2085 1
 I(1) I 16 g 0.3763 0.2914 0.0733 1
 Mo(1) Mo 8 f 0 0.1357 0.0653 1
 I(3) I 8 f 0 0.3495 0.1508 1
 Mo(2) Mo 8 f 0 0.4346 0.3644 1
 Mo(3) Mo 8 d 0.1193 0 0 1
 I(4) I 8 d 0.2968 0 0 1


_exptl_crystal_colour                    'brown, dark'
_exptl_crystal_density_meas              5.55
_exptl_crystal_density_diffrn            5.59
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Mo Ka'
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            1.19
_exptl_absorpt_correction_type           no
_computing_structure_solution            'direct methods'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   0.076
_refine_ls_wR_factor_gt                  ?

# End of data set 541943

