Anion-Vacancy-Induced Magneto-Crystalline Anisotropy in Fluorine-Doped hexagonal Cobaltites
Olivier Mentré; Houria Kabbour; Ghislaine Ehora; Grégory Tricot; Sylvie Daviero-Minaud; Myung-Hwan Whangbo; Journal of the American Chemical Society 132 (2010) 4865–4875; doi:10.1021/ja100170m

data_4102185
_publ_section_title
;
 Anion-Vacancy-Induced Magneto-Crystalline Anisotropy in Fluorine-Doped
 hexagonal Cobaltites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4865
_journal_page_last               4875
_journal_paper_doi               10.1021/ja100170m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Ba0.417 Co0.417 F0.083 O1.083'
_chemical_formula_weight         100.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   5.710(2)
_cell_length_b                   5.710(2)
_cell_length_c                   23.925(10)
_cell_volume                     675.5(4)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.97
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4718
_diffrn_reflns_theta_full        28.60
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    20.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.941
_exptl_crystal_F_000             1051
_refine_diff_density_max         1.71
_refine_diff_density_min         -1.25
_refine_ls_extinction_coef       0.0489(29)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.94
_refine_ls_goodness_of_fit_ref   2.74
_refine_ls_number_parameters     38
_refine_ls_number_reflns         379
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.0152
_refine_ls_shift/su_mean         0.0035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0221
_refine_ls_wR_factor_ref         0.0230
_reflns_number_gt                312
_reflns_number_total             379
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja100170m_si_003.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        675.6(5)
_cod_original_sg_symbol_Hall     '-P 6c;-2c'
_cod_database_code               4102185