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# Cl-Mo            # MoCl2                                         # 1250482 #
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data_1250482
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Mo Cl~2~'
_chemical_formula_sum                    'Cl2 Mo'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            MoCl₂,oS72,64
_chemical_formula_weight                 166.8

# Bibliographic data

_publ_section_title
'Crystal structure of dodecachlorooctahedro-hexamolybdenum, Mo₆Cl₁₂'      
_journal_coden_ASTM                      ZEKRDZ
_journal_name_full                       'Z. Kristallogr.'
_journal_year                            1993
_journal_volume                          208
_journal_page_first                      368
_journal_page_last                       369
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Von Schnering H.G.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Festkorperforschung
Stuttgart
Germany
;
'May W.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Festkorperforschung
Stuttgart
Germany
;
'Peters K.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Festkorperforschung
Stuttgart
Germany
;

# Standardized crystallographic data

_cell_length_a                           14.054
_cell_length_b                           11.244
_cell_length_c                           11.267
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             1780.45
_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
 Cl
 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
 Cl1 Cl 16 g 0.12374 0.08084 0.20378 1
 Cl2 Cl 16 g 0.37610 0.29578 0.08040 1
 Mo2 Mo 8 f 0 0.15000 0.06507 1
 Cl4 Cl 8 f 0 0.3572 0.1432 1
 Mo3 Mo 8 f 0 0.43475 0.35031 1
 Mo1 Mo 8 d 0.13131 0 0 1
 Cl3 Cl 8 d 0.3005 0 0 1


_exptl_crystal_colour                    yellow
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            3.73
_cell_measurement_temperature            ?
_cell_measurement_radiation              ?
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              293
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          Nicolet-Siemens
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_radiation_wavelength             0.7107
_diffrn_reflns_number                    ?
_exptl_absorpt_coefficient_mu            5.79
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             48
_refine_ls_number_reflns                 889
_refine_ls_R_factor_gt                   0.022
_refine_ls_wR_factor_gt                  ?

# End of data set 1250482

