##############################################################################
#                                                                            #
# Cl-Pt            # PtCl3                                         # 1708916 #
#                                                                            #
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data_1708916
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Pt Cl~3~'
_chemical_formula_sum                    'Cl3 Pt'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            PtBr₃,hR144,148
_chemical_formula_weight                 301.4

# Bibliographic data

_publ_section_title
;
Structure and Bonding of the Mixed-Valent Platinum Trihalides, PtCl₃ and PtBr₃
;
_journal_coden_ASTM                      ZAACAB
_journal_name_full                       'Z. Anorg. Allg. Chem.'
_journal_year                            2004
_journal_volume                          630
_journal_page_first                      109
_journal_page_last                       116
_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
;
'Chang J.H.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Festkorperforschung
Stuttgart
Germany
;
'Freiberg M.'
;
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
;
'Peters E.M.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Festkorperforschung
Stuttgart
Germany
;
'Ormeci A.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Chemische Physik Fester Stoffe
Dresden
Germany
;
'Schroder L.'
;
Max Planck Society (MPG)
Max Planck Institut (MPI) fur Chemische Physik Fester Stoffe
Dresden
Germany
;
'Thiele G.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;
'Rohr C.'
;
Freiburg Albert Ludwig University
Institut fur Anorganische und Analytische Chemie
Freiburg im Breisgau
Germany
;

# Standardized crystallographic data

_cell_length_a                           21.213
_cell_length_b                           21.213
_cell_length_c                           8.6
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             3351.5
_cell_formula_units_Z                    36
_space_group_IT_number                   148
_space_group_name_H-M_alt                'R -3 h'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x, -y, -z'
 4 '-y, x-y, z'
 5 'x-y, x, -z'
 6 'y, -x+y, -z'
 7 '2/3+x, 1/3+y, 1/3+z'
 8 '2/3-x+y, 1/3-x, 1/3+z'
 9 '2/3-x, 1/3-y, 1/3-z'
 10 '2/3-y, 1/3+x-y, 1/3+z'
 11 '2/3+x-y, 1/3+x, 1/3-z'
 12 '2/3+y, 1/3-x+y, 1/3-z'
 13 '1/3+x, 2/3+y, 2/3+z'
 14 '1/3-x+y, 2/3-x, 2/3+z'
 15 '1/3-x, 2/3-y, 2/3-z'
 16 '1/3-y, 2/3+x-y, 2/3+z'
 17 '1/3+x-y, 2/3+x, 2/3-z'
 18 '1/3+y, 2/3-x+y, 2/3-z'
loop_
 _atom_type_symbol
 Pt
 Cl
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
 Pt1 Pt 18 f 0.00606 0.09352 0.15895 1
 Cl24 Cl 18 f 0.0202 0.2061 0.3604 1
 Cl22 Cl 18 f 0.02837 0.30203 0.01143 1
 Pt2 Pt 18 f 0.03344 0.3943 0.17646 1
 Cl12 Cl 18 f 0.0916 0.0857 0.3118 1
 Cl11 Cl 18 f 0.1776 0.0801 0.0004 1
 Cl23 Cl 18 f 0.21753 0.36907 0.00867 1
 Cl21 Cl 18 f 0.44863 0.05207 0.00947 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            5.38
_cell_measurement_temperature            ?
_cell_measurement_radiation              'X-rays, Mo Ka'
_cell_measurement_wavelength             0.71073
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              ?
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          'STOE STADI'
_diffrn_radiation_type                   'X-rays, Mo Ka'
_diffrn_radiation_wavelength             0.71073
_diffrn_reflns_number                    2091
_diffrn_reflns_theta_min                 1.5
_diffrn_reflns_theta_max                 27.5
_exptl_absorpt_coefficient_mu            41.53
_exptl_absorpt_correction_type           empirical
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             74
_refine_ls_number_reflns                 1679
_refine_ls_R_factor_gt                   0.035
_refine_ls_wR_factor_gt                  0.090

# End of data set 1708916

