#------------------------------------------------------------------------------
#$Date: 2025-08-18 14:21:50 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301771 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/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
loop_
_publ_author_name
'Laligant, Y'
'Ferey, G'
'Le Bail, A'
_publ_section_title              'Crystal structure of Pd (N O3)2 (H2 O)2'
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              269
_journal_page_last               275
_journal_paper_doi               10.1016/0025-5408(91)90021-D
_journal_volume                  26
_journal_year                    1991
_chemical_formula_structural     'Pd (N O3)2 (H2 O)2'
_chemical_formula_sum            'H4 N2 O8 Pd'
_chemical_name_systematic        'Palladium nitrate(V) dihydrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0036(3)
_cell_length_b                   10.6073(7)
_cell_length_c                   11.7223(8)
_cell_volume                     622.2
_refine_ls_R_factor_all          0.031
_cod_database_code               1000133
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_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)
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_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
O2- -2.000
N5+ 5.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 131885587
