Approaching the structure of REBaB9O16 (RE = rare earth) by characterization of a new analogue Ba6Bi9B79O138
Rihong Cong; Zhengyang Zhou; Qiaoqi Li; Junliang Sun; Jianhua Lin; Tao Yang; Journal of Materials Chemistry C 3 (2015) 4431–4437; doi:10.1039/C5TC00560D

data_7234200
_publ_section_title
;
 Approaching the structure of REBaB9O16 (RE = rare earth) by
 characterization of a new analogue Ba6Bi9B79O138
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4431
_journal_page_last               4437
_journal_paper_doi               10.1039/C5TC00560D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'B79 Ba6 Bi9 O138'
_chemical_formula_sum            'B79 Ba6 Bi9 O138'
_chemical_formula_weight         5766.85
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.8406(11)
_cell_length_b                   7.8406(11)
_cell_length_c                   46.557(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2478.6(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            7268
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.593
_diffrn_reflns_theta_min         2.625
_exptl_absorpt_coefficient_mu    18.442
_exptl_crystal_density_diffrn    3.863
_exptl_crystal_description       ' '
_exptl_crystal_F_000             2582
_refine_diff_density_max         3.060
_refine_diff_density_min         -5.419
_refine_diff_density_rms         0.493
_refine_ls_abs_structure_details
;
 Flack x determined using 1510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.53(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+8.3513P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                3487
_reflns_number_total             3905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-4431.cif
_cod_data_source_block           28
_cod_original_cell_volume        2478.6(9)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7234200
_olex2_refinement_description
;
1. Others
 Fixed Sof: B9(0.77777)
 Fixed Z: Bi1(0.166)
;
_shelx_res_checksum              78183