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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005038.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_1005038
_chemical_name_systematic          'Strontium copper(I) nitride'
_chemical_formula_structural       'Sr Cu N'
_chemical_formula_sum              'Cu N Sr'
_publ_section_title
;
The crystal structure of Sr6 Cu3 N5 with isolated, bent (Cu(I)2 N3)(7-)
anions and the single crystal structural determination of Sr Cu N
;
loop_
_publ_author_name
  'DiSalvo, F J'
  'Trail, S S'
  'Yamane, H'
  'Brese, N E'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    255
_journal_year                      1997
_journal_page_first                122
_journal_page_last                 129
_cell_length_a                     9.045(2)
_cell_length_b                     13.234(3)
_cell_length_c                     5.388(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       645.0
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cu1+   1.000
  Sr2+   2.000
  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
  Cu1   Cu1+   8 d 0.1796(2) 0.1564(1) 0.5129(4) 1.  0 d
  Sr1   Sr2+   8 d 0.3403(2) 0.0866(1) 0.0157(3) 1.  0 d
  N1    N3-    8 d 0.0871(16) 0.0799(9) 0.7566(25) 1.  0 d
  Sr2   Sr2+   4 c 0.0226(2) 0.25 0.0020(4) 1.  0 d
  N2    N3-    4 c 0.2576(21) 0.25 0.2844(32) 1.  0 d
  Cu2   Cu1+   4 a 0. 0. 0. 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
  Cu1   0.007(1) -0.001(1) 0.002(1) 0.004(1) 0.002(1) 0.004(1)
  Sr1   0.004(1) 0.001(1) -0.002(1) 0.005(1) -0.001(1) 0.005(1)
  N1    0.007(7) 0.002(6) 0.007(5) 0.009(7) 0.007(6) 0.010(6)
  Sr2   0.002(1) 0. 0.001(1) 0.005(1) 0. 0.004(1)
  N2    0.005(9) 0. 0.003(8) 0.002(9) 0. 0.004(8)
  Cu2   0.007(1) -0.003(1) 0.001(2) 0.008(2) 0.001(1) 0.005(2)
_refine_ls_R_factor_all            0.046
_cod_database_code 1005038