#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005051.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_1005051
_chemical_name_systematic          'Barium copper nitride (16/13/15)'
_chemical_formula_structural       'Ba16 (Cu N)8 (Cu2 N3) (Cu3 N4)'
_chemical_formula_sum              'Ba16 Cu13 N15'
_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
;
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                     9.5611(4)
_cell_length_b                     7.2731(2)
_cell_length_c                     13.5225(5)
_cell_angle_alpha                  90
_cell_angle_beta                   93.115(2)
_cell_angle_gamma                  90
_cell_volume                       938.9
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  N3-   -3.000
  Cu1+   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
  Ba1   Ba2+   4 e 0.0967(2) 0.4785(3) 0.2138(3) 1.  0 d
  Ba2   Ba2+   4 e 0.2490(2) 0.0214(2) 0.1684(1) 1.  0 d
  Ba3   Ba2+   4 e 0.4107(2) 0.3124(2) 0.4122(1) 1.  0 d
  Ba4   Ba2+   4 e 0.7677(2) 0.3380(3) 0.0447(1) 1.  0 d
  N1    N3-    4 e 0.029(6) 0.218(9) 0.079(5) 0.50(2)  0 d
  N2    N3-    4 e 0.152(3) 0.141(4) 0.335(2) 1.  0 d
  N3    N3-    4 e 0.332(3) 0.648(4) 0.144(2) 1.  0 d
  N4    N3-    4 e 0.497(3) 0.186(3) 0.101(2) 1.  0 d
  Cu1   Cu1+   4 e 0.4218(4) 0.4167(4) 0.1284(3) 1.  0 d
  Cu2   Cu1+   4 e 0.5849(3) 0.1686(4) 0.2285(2) 1.  0 d
  Cu3   Cu1+   4 e 0.0770(8) 0.324(2) 0.4265(6) 0.50(2)  0 d
  Cu4   Cu1+   4 e 0.0869(8) 0.1972(1) 0.4570(6) 0.50(2)  0 d
  Cu5   Cu1+   2 a 0. 0. 0. 0.50(2)  0 d
  N5    N3-    2 a 0. 0. 0. 0.50(2)  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   0.015(1) -0.0080(9) -0.021(1) 0.027(1) 0.054(2) 0.156(3)
  Ba2   0.023(1) 0.0007(7) 0.0054(7) 0.004(1) -0.0003(7) 0.018(1)
  Ba3   0.016(1) 0.0004(6) -0.0052(7) 0.008(1) 0.0024(6) 0.011(1)
  Ba4   0.020(1) -0.007(1) -0.0063(8) 0.063(2) -0.012(1) 0.014(1)
  Cu1   0.018(2) 0.001(1) -0.004(2) 0.005(2) -0.003(1) 0.019(2)
  Cu2   0.017(2) .000(1) -0.006(1) 0.007(2) .000(1) 0.010(2)
  Cu3   0.015(4) -0.003(4) -0.004(3) 0.035(8) -0.015(5) 0.021(5)
  Cu4   0.018(4) 0.002(3) -0.002(3) 0.012(6) -0.004(4) 0.018(4)
  Cu5   0.028(5) -0.007(4) -0.006(4) 0.017(5) 0.004(4) 0.018(5)
  N5    0.028(5) -0.007(4) -0.006(4) 0.017(5) 0.004(4) 0.018(5)
_refine_ls_R_factor_all            0.072