##############################################################################
#                                                                            #
# Cl-Mo            # MoCl3 rt                                      # 1252419 #
#                                                                            #
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data_1252419
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Mo Cl~3~'
_chemical_formula_sum                    'Cl3 Mo'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            MoCl₃,mS36,12
_chemical_formula_weight                 202.3

# Bibliographic data

_publ_section_title
;
Structural and scanning microscopy studies of layered compounds MCl₃ (M= Mo, Ru, Cr) and MOCl₂ (M= V, Nb, Mo, Ru, Os)
;
_journal_coden_ASTM                      JALCEU
_journal_name_full                       'J. Alloys Compd.'
_journal_year                            1997
_journal_volume                          246
_journal_page_first                      70
_journal_page_last                       79
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Hillebrecht H.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;
'Schmidt P.J.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;
'Rotter H.W.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;
'Thiele G.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;
'Zonnchen P.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;
'Bengel H.'
;
Freiburg Albert Ludwig University
Materialforschungszentrum
Freiburg im Breisgau
Germany
;
'Cantow H.J.'
;
Freiburg Albert Ludwig University
Materialforschungszentrum
Freiburg im Breisgau
Germany
;
'Magonov S.N.'
;
Freiburg Albert Ludwig University
Materialforschungszentrum
Freiburg im Breisgau
Germany
;
'Whangbo M.H.'
;
North Carolina State University (NCSU)
Department of Chemistry
Raleigh
U.S.A. North Carolina
;

# Standardized crystallographic data

_cell_length_a                           6.094
_cell_length_b                           9.801
_cell_length_c                           12.026
_cell_angle_alpha                        90
_cell_angle_beta                         92.79
_cell_angle_gamma                        90
_cell_volume                             717.43
_cell_formula_units_Z                    8
_space_group_IT_number                   12
_space_group_name_H-M_alt                'C 1 2/m 1'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'
 3 '-x, y, -z'
 4 'x, -y, z'
 5 '1/2+x, 1/2+y, z'
 6 '1/2-x, 1/2-y, -z'
 7 '1/2-x, 1/2+y, -z'
 8 '1/2+x, 1/2-y, 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
 Cl2 Cl 8 j 0.1599 0.1688 0.3887 1
 Cl4 Cl 8 j 0.3375 0.3346 0.1234 1
 Cl3 Cl 4 i 0.3339 0 0.1136 1
 Cl1 Cl 4 i 0.3418 0 0.6331 1
 Mo1 Mo 4 h 0 0.358 0.5 1
 Mo2b Mo 4 g 0 0.0322 0 0.5
 Mo2a Mo 4 g 0 0.3188 0 0.5


_exptl_crystal_colour                    black
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            3.75
_cell_measurement_temperature            ?
_cell_measurement_radiation              X-rays
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          ?
_diffrn_radiation_type                   X-rays
_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                   0.17
_refine_ls_wR_factor_gt                  ?

# End of data set 1252419

