#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1005039.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_1005039
_chemical_name_systematic
;
Hexastrontium trinitridodicuprate(I) dinitridocuprate(I)
;
_chemical_formula_structural       'Sr6 (Cu2 N3) (Cu N2)'
_chemical_formula_sum              'Cu3 N5 Sr6'
_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                     8.6570(12)
_cell_length_b                     8.6570(12)
_cell_length_c                     7.334(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       549.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 42 m c'
_symmetry_Int_Tables_number        105
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-y,x,1/2+z'
  'y,-x,1/2+z'
  '-x,y,z'
  'x,-y,z'
  'y,x,1/2+z'
  '-y,-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sr2+   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
  Sr1   Sr2+   8 f 0.2664(1) 0.3033(1) 0.2087(2) 1.  0 d
  Sr2   Sr2+   2 c 0. 0.5 0.5198(4) 1.  0 d
  Sr3   Sr2+   2 a 0. 0. -0.0011(3) 1.  0 d
  Cu1   Cu1+   4 d 0.3586(2) 0. 0.4347(3) 1.  0 d
  Cu2   Cu1+   2 b 0.5 0.5 0.4731(5) 1.  0 d
  N1    N3-    4 e 0.2850(17) 0.5 0.4851(24) 1.  0 d
  N2    N3-    4 d 0.2178(15) 0. 0.2429(24) 1.  0 d
  N3    N3-    2 c 0. 0.5 0.1383(33) 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
  Sr1   0.008(1) -0.001(1) 0.002(1) 0.006(1) -0.001(1) 0.014(1)
  Sr2   0.003(1) 0. 0. 0.010(1) 0. 0.020(1)
  Sr3   0.004(1) 0. 0. 0.006(1) 0. 0.012(1)
  Cu1   0.007(1) 0. .000(1) 0.007(1) 0. 0.017(1)
  Cu2   0.003(1) 0. 0. 0.005(1) 0. 0.016(1)
  N1    0.016(7) 0. 0.004(6) 0.006(6) 0. 0.021(9)
  N2    0.009(6) 0. -0.006(6) 0.011(5) 0. 0.021(10)
  N3    0.010(9) 0. 0. 0.006(9) 0. 0.027(12)
_refine_ls_R_factor_all            0.038