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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000356.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_1000356
_chemical_name_systematic          'Tetraamminepalladium molybdate'
_chemical_formula_structural       '(Pd (N H3)4) (Mo O4)'
_chemical_formula_sum              'H12 Mo N4 O4 Pd'
_publ_section_title
;
Crystal structure of the first palladium ammine molybdate:
Pd(NH~3~)~4~(MoO~4~)
;
_publ_author_name                  'Laligant, Y'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                1017
_journal_page_last                 1023
_cell_length_a                     7.4618(4)
_cell_length_b                     7.4618(4)
_cell_length_c                     15.5565(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       866.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I 41/a m d Z'
_symmetry_Int_Tables_number        141
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '1/4+y,1/4+x,3/4+z'
  '1/4+y,1/4-x,3/4+z'
  '-x,y,z'
  '-x,1/2-y,z'
  '3/4-y,1/4+x,3/4+z'
  '3/4-y,1/4-x,3/4+z'
  '-x,-y,-z'
  '-x,1/2+y,-z'
  '3/4-y,3/4-x,1/4-z'
  '3/4-y,3/4+x,1/4-z'
  'x,-y,-z'
  'x,1/2+y,-z'
  '1/4+y,3/4-x,1/4-z'
  '1/4+y,3/4+x,1/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '3/4+y,3/4+x,1/4+z'
  '3/4+y,3/4-x,1/4+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/4-y,3/4+x,1/4+z'
  '1/4-y,3/4-x,1/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/4-y,1/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '3/4+y,1/4-x,3/4-z'
  '3/4+y,1/4+x,3/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pd2+   2.000
  Mo6+   6.000
  O2-   -2.000
  N3-   -3.000
  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 b 0. 0.25 0.375 1.  0 d
  Mo1   Mo6+   4 a 0. 0.75 0.125 1.  0 d
  O1    O2-   16 h 0. 0.4340(7) 0.8108(4) 1.  0 d
  N1    N3-   16 h 0. 0.4769(7) 0.6257(6) 1.  0 d
  H1    H1+   16 h 0. 0.366(9) 0.670(5) 1.  0 d
  H2    H1+   32 i 0.137(3) 0.447(9) 0.609(5) 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   0.0136(3) 0. 0. 0.0136(3) 0. 0.0169(6)
  Mo1   0.0184(4) 0. 0. 0.0184(4) 0. 0.0222(7)
  O1    0.0576(40) 0. 0. 0.0187(24) 0.0045(23) 0.0358(25)
  N1    0.0278(24) 0. 0. 0.0178(23) -0.0118(40) 0.0372(24)
_refine_ls_R_factor_all            0.02