####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_strucutre
_database_code_depnum_ccdc_archive 'CCDC 1834797'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_strucutre           
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: Powder sample
;
_vrf_ATOM007_strucutre           
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: No anistropic parameters were refined
;
_vrf_GEOM001_strucutre           
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Ionic Crystals, no bonds given
;
_vrf_GEOM003_strucutre           
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Ionic crystals, no bonds given
;
_vrf_GEOM006_strucutre           
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Ionic crystals, no bonds given
;
_vrf_GEOM007_strucutre           
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Ionic crystals, no bonds given
;
_vrf_PLAT029_strucutre           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: Coupled high reolution neutron and lab quality XRD powder diffraction analysis, value belongs to XRD part of the analysis
;
_vrf_PLAT183_strucutre           
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: Coupled high reolution neutron and lab quality XRD powder diffraction analysis, not meaningful to give  XRD part of the analysis
;
_vrf_PLAT197_strucutre           
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: 298 K
;
_vrf_PLAT880_strucutre           
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !
RESPONSE: Coupled high reolution neutron and lab quality XRD powder diffraction analysis, value belongs to XRD part of the analysis
;
_vrf_PLAT881_strucutre           
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: Coupled high reolution neutron and lab quality XRD powder diffraction analysis, value belongs to XRD part of the analysis
;
_vrf_CHEMS01_strucutre           
;
PROBLEM: The sum formula contains elements in the wrong order.
RESPONSE: Similar ordering reported in previous articles
;
# Added during the CSD deposition process: Wednesday 04 April 2018 01:18 PM
# end Validation Reply Form

_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2018-03-02



_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_radiation_wavelength     1.54176
_diffrn_radiation_type           'Cu K\a'


_diffrn_ambient_temperature      298
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      260

_chemical_formula_weight         240.552
_chemical_formula_sum            'Ba1 Co1 O1.80 OD0.86'
_cell_formula_units_Z            24

_cell_length_a                   24.2965(8)
_cell_length_b                   11.9436(4)
_cell_length_c                   5.7693(2)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1674.2(1)
_symmetry_int_tables_number      63
_symmetry_space_group_name_H-M   'C m c m'
_symmetry_space_group_name_Hall  -C_2c_2
_space_group_crystal_system      orthorhombic

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,-y,-z
4 -x,y,1/2-z
5 -x,-y,-z
6 x,y,1/2-z
7 -x,y,z
8 x,-y,1/2+z
9 1/2+x,1/2+y,z
10 1/2-x,1/2-y,1/2+z
11 1/2+x,1/2-y,-z
12 1/2-x,1/2+y,1/2-z
13 1/2-x,1/2-y,-z
14 1/2+x,1/2+y,1/2-z
15 1/2-x,1/2+y,z
16 1/2+x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number

Ba +2
Co +3
O -2
D +1


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
Ba1b Ba 0.0000 0.6030(8) 0.2500 1.000 4 c
Ba2a Ba 0.0000 0.1611(8) 0.2500 1.000 4 c
Ba3b Ba 0.8292(3) 0.1371(6) 0.2500 1.000 8 g
Ba4a Ba 0.3417(3) 0.1317(6) 0.2500 1.000 8 g
Co1a Co 0.7519(6) 0.3956(12) 0.2500 1.000 8 g
Co2a Co 0.5713(5) 0.3364(10) 0.2500 1.000 8 g
Co3a Co 0.0779(6) 0.3764(13) 0.2500 1.000 8 g
O1a O 0.0000 0.8620(14) 0.2500 1.000 4 c
O2a O 0.0000 0.3808(15) 0.2500 1.000 4 c
O3b O 0.7429(5) 0.5000 0.5000 1.000 8 e
O4a O 0.3343(5) 0.3751(11) 0.2500 1.000 8 g
O5b O 0.2500 0.2500 0.5000 1.000 8 d
O6a O 0.4147(6) 0.0000 0.0000 1.000 8 e
O7b O 0.9247(5) 0.0000 0.0000 1.000 8 e
O8b O 0.0809(5) 0.2601(6) -0.0113(14) 1.000 16 h
D1 D 0.2740(3) 0.2629(9) 0.293(3) 0.747(18) 16 h
D2 D 0.5507(8) 0.5443(11) 0.700(5) 0.398(18) 16 h



_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Electronic
