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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000133
_chemical_name_systematic          'Palladium nitrate(V) dihydrate'
_chemical_formula_structural       'Pd (N O3)2 (H2 O)2'
_chemical_formula_sum              'H4 N2 O8 Pd'
_publ_section_title                'Crystal structure of Pd (N O3)2 (H2 O)2'
loop_
_publ_author_name
  'Laligant, Y'
  'Ferey, G'
  'Le Bail, A'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    26
_journal_year                      1991
_journal_page_first                269
_journal_page_last                 275
_cell_length_a                     5.0036(3)
_cell_length_b                     10.6073(7)
_cell_length_c                     11.7223(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       622.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pd2+   2.000
  O2-   -2.000
  N5+    5.000
  H1+    1.000
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
_atom_site_calc_flag
  Pd1   Pd2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 c 0.307(1) 0.4436(5) 0.1502(5) 1.  2 d
  O2    O2-    8 c 0.323(1) 0.5444(6) 0.4138(6) 1.  0 d
  O3    O2-    8 c 0.053(1) 0.6990(5) 0.1728(6) 1.  0 d
  O4    O2-    8 c 0.689(1) 0.7444(6) 0.0842(5) 1.  0 d
  N1    N5+    8 c 0.150(2) 0.3343(8) 0.8810(7) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Pd1   0.0247(8) -0.0046(13) 0.0095(15) 0.0171(6) -0.0025(13) 0.0251(3)
_refine_ls_R_factor_all            0.031
_cod_database_code 1000133
_journal_paper_doi 10.1016/0025-5408(91)90021-D