#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300002.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_2300002
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2004
_journal_volume  37
_journal_page_first  823
_journal_page_last  831
_publ_section_title
;
Contribution of powder diffraction for structure refinements of
 aperiodic misfit cobalt oxides
;
loop_
_publ_author_name
  'Dominique Grebille'
  'Sebastien Lambert'
  'Francoise Bouree'
  'Vaclav Petricek'
_chemical_formula_sum  'Ca0.816 Co0.28 Cu0.72 O2'
_chemical_formula_weight  127
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  '?P?'
_cell_length_a  2.7954
_cell_length_b  6.3078
_cell_length_c  10.6017
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  186.9367
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  4.5095
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu1 0 0 0 0.0073(3) Uani d . 1 . . Cu
  Co1a 0 0 0 0.0073(3) Uani d . 0.503(11) . . Co
  Cu2 0 0 0 0.0073(3) Uani d . 1 . . Cu
  Co2a 0 0 0 0.0073(3) Uani d . 0.503(11) . . Co
  O1 0.5 0 -0.12013(6) 0.0078(3) Uani d . 1 . . O
  Ca 0 0.25 0.25 0.0107(5) Uani d . 1 . . Ca
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
  Cu1 0.0063(5) 0.0105(6) 0.0051(6) 0 0 -0.0023(11) Cu
  Co1a 0.0063(5) 0.0105(6) 0.0051(6) 0 0 -0.0023(11) Co
  Cu2 0.0063(5) 0.0105(6) 0.0051(6) 0 0 -0.0023(11) Cu
  Co2a 0.0063(5) 0.0105(6) 0.0051(6) 0 0 -0.0023(11) Co
  O1 0.0052(4) 0.0130(5) 0.0052(4) 0 0 0 O
  Ca 0.0191(11) 0.0042(7) 0.0087(8) 0 0 0 Ca
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
  Cu1 O1 . 1_455 yes
  Cu1 O1 . . yes
  Cu1 O1 . 5_555 yes
  Cu1 O1 . 5_655 yes
  Co1a O1 . 1_455 yes
  Co1a O1 . . yes
  Co1a O1 . 5_555 yes
  Co1a O1 . 5_655 yes
  Cu2 O1 . 1_455 yes
  Cu2 O1 . . yes
  Cu2 O1 . 5_555 yes
  Cu2 O1 . 5_655 yes
  Co2a O1 . 1_455 yes
  Co2a O1 . . yes
  Co2a O1 . 5_555 yes
  Co2a O1 . 5_655 yes
  Ca O1 . 17_455 yes
  Ca O1 . 17_555 yes
  Ca O1 . 25_455 yes
  Ca O1 . 25_555 yes
  Ca O1 . 25_655 yes
  Ca O1 . 5_555 yes
  Ca O1 . 5_655 yes
  Ca O1 . 5_755 yes
  Ca O1 . 13_555 yes
  Ca O1 . 13_655 yes
_cod_database_code 2300002