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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000344.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_1000344
loop_
_publ_author_name
'Laligant, Y'
_publ_section_title
;
On the first palladium chromate: crystal structure of
Pd(NH~3~)~4~(CrO~4~)
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              681
_journal_page_last               688
_journal_volume                  30
_journal_year                    1993
_chemical_formula_structural     '(Pd (N H3)4) (Cr O4)'
_chemical_formula_sum            'Cr H12 N4 O4 Pd'
_chemical_name_systematic        'Tetraamminepalladium chromate'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3177(11)
_cell_length_b                   7.3177(11)
_cell_length_c                   15.289(3)
_cell_volume                     818.7
_refine_ls_R_factor_all          0.03
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_original_formula_sum        'H12 Cr N4 O4 Pd'
_cod_database_code               1000344
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_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 0.0144(3) 0. 0. 0.0144(3) 0. 0.0224(4)
Cr1 0.0183(5) 0. 0. 0.0183(5) 0. 0.0231(8)
O1 0.0635(29) 0. 0. 0.0278(23) 0.0069(18) 0.0378(24)
N1 0.0330(24) 0. 0. 0.0170(19) 0.0013(20) 0.0432(26)
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
Cr1 Cr6+ 4 a 0. 0.75 0.125 1. 0 d
O1 O2- 16 h 0. 0.4346(6) 0.8135(3) 1. 0 d
N1 N3- 16 h 0. 0.4713(6) 0.6268(3) 1. 0 d
H1 H1+ 16 h 0. 0.435(11) 0.694(9) 1. 0 d
H2 H1+ 32 i 0.126(7) 0.419(11) 0.595(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pd2+ 2.000
Cr6+ 6.000
O2- -2.000
N3- -3.000
H1+ 1.000