New Barium Cobaltite Series Ban+1ConO3n+3(Co8O8): Intergrowth Structure Containing Perovskite and CdI2-Type Layers
Sun, Junliang; Yang, Min; Li, Guobao; Yang, Tao; Liao, Fuhui; Wang, Yingxia; Xiong, Ming; Lin, Jianhua; Inorganic Chemistry 45 (2006) 9151–9153; doi:10.1021/ic060992v

data_4332876
_publ_section_title
;
 New Barium Cobaltite Series Ban+1ConO3n+3(Co8O8):&#x00A0; Intergrowth
 Structure Containing Perovskite and CdI2-Type Layers
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9151
_journal_page_last               9153
_journal_paper_doi               10.1021/ic060992v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Ba3 Co10 O17'
_chemical_formula_weight         1273.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_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                   5.6901(4)
_cell_length_b                   5.6901(4)
_cell_length_c                   35.937(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1007.66(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0434
_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       54
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            2859
_diffrn_reflns_theta_full        33.36
_diffrn_reflns_theta_max         33.36
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    20.722
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.095
_refine_diff_density_min         -3.291
_refine_diff_density_rms         0.541
_refine_ls_extinction_coef       0.00056(15)
_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   1.006
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0698P)^2^+36.1768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                485
_reflns_number_total             532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060992vsup2.cif
_cod_data_source_block           r-3mlast
_cod_original_cell_volume        1007.65(18)
_cod_original_sg_symbol_H-M      R-3m:H
_cod_database_code               4332876