#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/68/2006890.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_2006890
loop_
_publ_author_name
'Gainsford, Graeme J.'
'Tallon, J. L.'
'Lin, C.T.'
_publ_section_title
;
YBaCu~1.10~Co~0.90~O~5~, Prepared from
 YBa~2~Cu~3~O~7~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1729
_journal_page_last               1730
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Ba Co0.904 Cu1.096 O5 Y'
_chemical_formula_structural     'Ba Co0.904 Cu1.096 O5 Y'
_chemical_formula_sum            'Ba Co0.9 Cu1.1 O5 Y'
_chemical_formula_weight         429.18
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   3.8827(10)
_cell_length_b                   3.8827(10)
_cell_length_c                   7.546(2)
_cell_measurement_temperature    124(2)
_cell_volume                     113.75(5)
_diffrn_ambient_temperature      124(2)
_exptl_crystal_density_diffrn    6.265
_refine_ls_R_factor_obs          .0280
_refine_ls_wR_factor_obs         .0640
_[local]_cod_chemical_formula_sum_orig 'Ba Co0.90 Cu1.10 O5 Y'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'-x, y, z'
'y, x, z'
'x, -y, z'
'-y, -x, z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'x, -y, -z'
'-y, -x, -z'
'-x, y, -z'
'y, x, -z'
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
Ba .0074(3) .008 .0184(2) .000 .000 .000
Y .0061(4) .007 .0078(2) .000 .000 .000
Cu1 .0069(2) .0069(2) .0263(4) .000 .000 .000
Co1 .0069(2) .0069(2) .0263(4) .000 .000 .000
O1 .0052(19) .016 .018(2) .000 .000 .000
O2 .0072(8) .0089(8) .0144(9) .000 .000 .000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ba .5000 .5000 .0000 .01124(15) Uani d S 1 . Ba
Y .5000 .5000 .5000 .00696(15) Uani d S 1 . Y
Cu1 .0000 .0000 .73395(12) .0134(2) Uani d SP .55(3) . Cu
Co1 .0000 .0000 .73395(12) .0134(2) Uani d SP .45(3) . Co
O1 .0000 .0000 .0000 .0132(8) Uani d S 1 . O
O2 .5000 .0000 .6871(4) .0101(4) Uani d S 1 . O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba O1 1_665 2.7455(7) n
Ba O1 . 2.7455(7) y
Ba O1 1_565 2.7455(7) n
Ba O1 1_655 2.7455(7) n
Ba O2 10_666 3.057(2) n
Ba O2 2_554 3.057(2) n
Ba O2 9_666 3.057(2) n
Ba O2 1_554 3.057(2) n
Ba O2 10_566 3.057(2) n
Ba O2 2_654 3.057(2) n
Ba O2 9_656 3.057(2) n
Ba O2 1_564 3.057(2) y
Y O2 10_566 2.4002(16) n
Y O2 2_655 2.4002(16) n
Y O2 9_656 2.4002(16) n
Y O2 1_565 2.4002(16) n
Y O2 . 2.4002(16) y
Y O2 2 2.4002(16) n
Y O2 10_666 2.4002(16) n
Y O2 9_666 2.4002(16) n
Y Cu1 9_556 3.2641(8) n
Y Cu1 1_665 3.2641(8) n
Y Cu1 9_666 3.2641(8) n
Y Cu1 1_565 3.2641(8) n
Cu1 O2 1_455 1.9733(7) n
Cu1 O2 2_545 1.9733(7) n
Cu1 O2 2 1.9733(7) n
Cu1 O2 . 1.9733(7) y
Cu1 O1 1_556 2.0075(10) y
Cu1 Y 1_445 3.2641(8) n
Cu1 Y 1_455 3.2641(8) n
Cu1 Y 1_545 3.2641(8) n
Cu1 Ba 1_556 3.4012(8) n
Cu1 Ba 1_546 3.4012(8) n
Cu1 Ba 1_446 3.4012(8) n
O1 Cu1 9_556 2.0075(10) n
O1 Cu1 1_554 2.0075(10) n
O1 Ba 1_445 2.7455(7) n
O1 Ba 1_545 2.7455(7) n
O1 Ba 1_455 2.7455(7) n
O2 Cu1 1_655 1.9733(7) n
O2 Y 1_545 2.4002(16) n
O2 Ba 1_556 3.057(2) n
O2 Ba 1_546 3.057(2) n