BaCoO2.22: the most oxygen-deficient certified cubic perovskite.
Mentré, Olivier; Iorgulescu, Mihaela; Huvé, Marielle; Kabbour, Houria; Renaut, Nicolas; Daviero-Minaud, Sylvie; Colis, Silviu; Roussel, Pascal; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10728–10737; doi:10.1039/c4dt03874f

data_7033669
_publ_section_title
;
 BaCoO2.22: the most oxygen-deficient certified cubic perovskite.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10728
_journal_page_last               10737
_journal_paper_doi               10.1039/c4dt03874f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'Ba Co O2.22'
_chemical_formula_weight         231.72
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0868(4)
_cell_length_b                   4.0868(4)
_cell_length_c                   4.0868(4)
_cell_measurement_temperature    293
_cell_volume                     68.257(12)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0097
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6543
_diffrn_reflns_theta_full        47.55
_diffrn_reflns_theta_max         47.55
_diffrn_reflns_theta_min         4.99
_exptl_absorpt_coefficient_mu    20.740
_exptl_crystal_density_diffrn    5.639
_exptl_crystal_description       cube
_exptl_crystal_F_000             101
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.05
_refine_ls_extinction_coef       130(60)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.14
_refine_ls_goodness_of_fit_ref   2.04
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_reflns         93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000225F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                85
_reflns_number_total             93
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4dt03874f1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033669.cif.
;
_cod_original_sg_symbol_Hall     '-P 4;2;3'
_cod_original_formula_sum        'Ba1 Co1 O2.22'
_cod_database_code               7033669