#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/17/1001789.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_1001789
_chemical_name_systematic
;
Thallium chromium strontium copper carbonate nitrate oxide
(0.85/0.15/4/2/0.5/0.5/7)
;
_chemical_formula_structural
;
(Tl0.85 Cr0.15) Sr4 Cu2 (C O3)0.5 (N O3)0.5 O7
;
_chemical_formula_sum            'Cr0.15 Cu2 N0.5 O10 Sr4 Tl0.85'
_[local]_cod_chemical_formula_sum_orig 'Cr.15 Cu2 N.5 O10 Sr4 Tl.85'
_publ_section_title
;
A new superconducting oxycarbonitrate: (Tl5/6 Cr1/6) Sr4 Cu2 (C O3)1/2
(N O3)1/2 O7
;
loop_
_publ_author_name
  'Barnabe, A'
  'Letouze, F'
  'Pelloquin, D'
  'Maignan, A'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Chemistry of Materials (1,1989-'
_journal_coden_ASTM                CMATEX
_journal_volume                    9
_journal_year                      1997
_journal_page_first                2205
_journal_page_last                 2211
_cell_length_a                     3.8320(1)
_cell_length_b                     3.8320(1)
_cell_length_c                     16.41119(50)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       241.0
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl3+   3.000
  Cr6+   6.000
  Sr2+   2.000
  Cu2+   2.025
  C4+    4.000
  N5+    5.000
  O2-   -2.000
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
  Tl1   Tl3+   4 l 0.102(2) 0. 0. 0.2125(25)  0 d
  Cr1   Cr6+   4 l 0.102(2) 0. 0. 0.0375(25)  0 d
  Sr1   Sr2+   2 h 0.5 0.5 0.1592(2) 1.  0 d
  Sr2   Sr2+   2 h 0.5 0.5 0.3723(2) 1.  0 d
  Cu1   Cu2+   2 g 0. 0. 0.2630(3) 1.  0 d
  C1    C4+    1 b 0. 0. 0.5 0.5  0 d
  N1    N5+    1 b 0. 0. 0.5 0.5  0 d
  O1    O2-    1 c 0.5 0.5 0. 1.  0 d
  O2    O2-    2 g 0. 0. 0.1226(12) 1.  0 d
  O3    O2-    8 s 0.141(8) 0. 0.4306(12) 0.25  0 d
  O4    O2-    4 m 0.332(8) 0. 0.5 0.25  0 d
  O5    O2-    4 i 0.5 0. 0.2719(8) 1.  0 d
_refine_ls_R_factor_all            0.052
_cod_database_code 1001789
_journal_paper_doi 10.1021/cm970370v