##############################################################################
#                                                                            #
# Cl-Pd            # PdCl2 rt                                      # 1126624 #
#                                                                            #
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data_1126624
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Pd Cl~2~'
_chemical_formula_sum                    'Cl2 Pd'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            PdCl₂,mP8,14
_chemical_formula_weight                 177.3

# Bibliographic data

_publ_section_title
;
The structures of δ-PdCl₂ and γ-PdCl₂: Phases with negative thermal expansion in one direction
;
_journal_coden_ASTM                      ACIEF5
_journal_name_full                       'Angew. Chem. Int. Ed.'
_journal_year                            2010
_journal_volume                          49
_journal_page_first                      5677
_journal_page_last                       5682
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Evers J.'
;
Munich Ludwig Maximilian University (LMU)
Department fur Chemie
Munich
Germany
;
'Beck W.'
;
Munich Ludwig Maximilian University (LMU)
Department fur Chemie
Munich
Germany
;
'Gobel M.'
;
Munich Ludwig Maximilian University (LMU)
Department fur Chemie
Munich
Germany
;
'Jakob S.'
;
Munich Ludwig Maximilian University (LMU)
Department fur Chemie
Munich
Germany
;
'Mayer P.'
;
Munich Ludwig Maximilian University (LMU)
Department fur Chemie
Munich
Germany
;
'Oehlinger G.'
;
Munich Ludwig Maximilian University (LMU)
Department fur Chemie
Munich
Germany
;
'Rotter M.'
;
Munich Ludwig Maximilian University (LMU)
Department fur Chemie
Munich
Germany
;
'Klapotke T.M.'
;
Munich Ludwig Maximilian University (LMU)
Department fur Chemie
Munich
Germany
;

# Standardized crystallographic data

_cell_length_a                           5.5496
_cell_length_b                           3.8608
_cell_length_c                           6.4105
_cell_angle_alpha                        90
_cell_angle_beta                         107.151
_cell_angle_gamma                        90
_cell_volume                             131.2
_cell_formula_units_Z                    2
_space_group_IT_number                   14
_space_group_name_H-M_alt                'P 1 21/c 1'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'
 3 '-x, 1/2+y, 1/2-z'
 4 'x, 1/2-y, 1/2+z'
loop_
 _atom_type_symbol
 Cl
 Pd
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
 Cl Cl 4 e 0.255 0.2427 0.3141 1
 Pd1 Pd 2 c 0 0 0.5 0.7
 Pd2 Pd 2 a 0 0 0 0.3


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              4.44(5)
_exptl_crystal_density_diffrn            4.49
_cell_measurement_temperature            300(2)
_cell_measurement_radiation              'X-rays, Cu Ka1'
_cell_measurement_wavelength             1.54056
_pd_proc_wavelength                      1.54056
_cell_measurement_reflns_used            ?
_diffrn_ambient_temperature              300(2)
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type          'Huber G670'
_diffrn_radiation_type                   'X-rays, Cu Ka1'
_diffrn_radiation_wavelength             1.54056
_diffrn_reflns_number                    ?
_diffrn_reflns_theta_min                 7
_diffrn_reflns_theta_max                 50
_pd_proc_2theta_range_min                14
_pd_proc_2theta_range_max                100
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'Patterson and Fourier synthesis'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?
_pd_proc_ls_proof_R_factor               0.0818
_pd_proc_ls_proof_wR_factor              ?
_refine_ls_R_I_factor                    ?

# End of data set 1126624

