#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005052.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_1005052
_chemical_name_systematic          'Tetracalcium barium bis(dinitrocuprate(I))'
_chemical_formula_structural       'Ca4 Ba (Cu N2)2'
_chemical_formula_sum              'Ba Ca4 Cu2 N4'
_publ_section_title
;
Breaking up chains: the nitridocuprates(I) Ba (Cu N), Ba16 ((Cu
N)8)(Cu2 N3) (Cu3 N4) and Ca4 Ba (Cu N2)2
;
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n c c Z'
loop_
_publ_author_name
  'Niewa, R'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    279
_journal_year                      1998
_journal_page_first                153
_journal_page_last                 160
_cell_length_a                     8.2366(4)
_cell_length_b                     8.2366(4)
_cell_length_c                     12.5731(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       853.0
_cell_formula_units_Z              4
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,1/2+z'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2-y,z'
  'y,x,1/2+z'
  '1/2-y,x,z'
  'y,1/2-x,z'
  '1/2-y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2+x,-y,1/2-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2+y,-z'
  '-y,-x,1/2-z'
  '1/2+y,-x,-z'
  '-y,1/2+x,-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ca2+   2.000
  Cu1+   1.000
  N3-   -3.000
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
  Ba1   Ba2+   4 c 0.25 0.25 0.15455(5) 1.  0 d
  Ca1   Ca2+  16 g 0.0829(1) 0.6310(2) 0.08758(8) 1.  0 d
  Cu1   Cu1+   8 f 0.40360(8) 0.59640(8) 0.25 1.  0 d
  N1    N3-   16 g 0.5695(6) 0.1242(6) 0.1039(4) 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
  Ba1   0.0075(4) 0. 0. 0.0075(4) 0. 0.0183(6)
  Ca1   0.0060(7) -0.0011(5) -0.0002(4) 0.0052(7) 0.0001(4) 0.0062(7)
  Cu1   0.0076(5) -0.0004(4) -0.0001(3) 0.0076(5) -0.0001(3) 0.0040(6)
  N1    0.004(2) -0.001(2) -0.002(2) 0.009(3) -0.001(2) 0.006(2)
_refine_ls_R_factor_all            0.025
_cod_database_code 1005052