New BaCoO3-δPolytypes by Rational Substitution of O2-for F-
Ehora, Ghislaine; Renard, Catherine; Daviero-Minaud, Sylvie; Mentré, Olivier; Chemistry of Materials 19 (2007) 2924–; doi:10.1021/cm070576o

data_4001369
_publ_section_title
;
 New BaCoO3-\dPolytypes by Rational Substitution of O2-for F-
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2924
_journal_paper_doi               10.1021/cm070576o
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         Ba6Co6FO16
_chemical_formula_sum            'Ba6 Co6 F O16'
_chemical_formula_weight         1452.62
_chemical_name_common            'barium cobalt oxyfluorure'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_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            1
_cell_length_a                   5.6683(5)
_cell_length_b                   5.6683(5)
_cell_length_c                   14.277(3)
_cell_measurement_temperature    293(2)
_cell_volume                     397.26(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2137
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    20.776
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             635
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(10)
_refine_ls_extinction_coef       0.0074(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   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         415
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+0.4052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0348
_reflns_number_gt                410
_reflns_number_total             415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm070576osi20070301_112145.cif
_cod_data_source_block           ba6co6f
_cod_original_cell_volume        397.25(9)
_cod_original_sg_symbol_H-M      P-6m2
_cod_database_code               4001369