data_404624-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                404624
_audit_creation_date               1997/11/10
_audit_update_record               2006/04/01
_chemical_name_systematic          'Palladium Chloride'
_chemical_formula_structural       'Pd Cl2'
_chemical_formula_sum              'Cl2 Pd1'
_publ_section_title
;
Molecular structure of Pd6 Cl12 on single crystals chemically grown 
at room temperature
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Angewandte Chemie (Edition international)' 1996 35 1331 1333 ACIEAY
2 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name
;
Belli Dell'Amico, D.;Calderazzo, F.;Marchetti, F.;Ramello, S.
;
_cell_length_a                     8.0600(9)
_cell_length_b                     8.0600(9)
_cell_length_c                     8.0600(9)
_cell_angle_alpha                  108.07(2)
_cell_angle_beta                   108.07(2)
_cell_angle_gamma                  108.07(2)
_cell_volume                       422.69
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 R'
_symmetry_Int_Tables_number        148
_refine_ls_R_factor_all            0.0252
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-z, -x, -y'
  2	'-y, -z, -x'
  3	'-x, -y, -z'
  4	'z, x, y'
  5	'y, z, x'
  6	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl1-	-1
Pd2+	2
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
_atom_site_attached_hydrogens
Pd1 Pd2+ 6 f 0.06386(4) 0.08714(4) 0.32630(3) 1. 0 
Cl1 Cl1- 6 f 0.38404(13) 0.14609(15) 0.40783(13) 1. 0 
Cl2 Cl1- 6 f -.0238(2) -.23685(13) 0.25930(13) 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 Pd2+ 0.0320(2) 0.0333(2) 0.02438(14) 0.01200(11) 0.0119(1) 0.01118(10)
Cl1 Cl1- 0.0318(4) 0.0442(4) 0.0316(4) 0.0149(3) 0.0056(3) 0.0144(3)
Cl2 Cl1- 0.0533(5) 0.0379(4) 0.0361(4) 0.0156(4) 0.0179(4) 0.0218(4)
#End of data_404624-ICSD


