Ba2Co9O14: New Inorganic Building Blocks with Magnetic Ordering through Super-Super Exchanges Only
Ehora, Ghislaine; Daviero-Minaud, Sylvie; Colmont, Marie; André, Gilles; Mentré, Olivier; Chemistry of Materials 19 (2007) 2180–; doi:10.1021/cm062897q

data_4001332
_publ_section_title
;
 Ba2Co9O14:&#x00A0; New Inorganic Building Blocks with Magnetic Ordering
 through Super-Super Exchanges Only
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2180
_journal_paper_doi               10.1021/cm062897q
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         Ba2Co9O14
_chemical_formula_sum            'Ba6 Co27 O42'
_chemical_formula_weight         3087.15
_chemical_name_common            'barium cobalt oxide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.6963(8)
_cell_length_b                   5.6963(8)
_cell_length_c                   28.924(6)
_cell_measurement_temperature    293(2)
_cell_volume                     812.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            1653
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    20.612
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1401
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.090
_refine_diff_density_min         -2.490
_refine_diff_density_rms         0.452
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                222
_reflns_number_total             251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062897qsi20061207_035759.cif
_cod_data_source_block           ba2co9
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum        'Ba6Co27 O42'
_cod_database_code               4001332