Ba~3~Y~2~B~6~O~15~, a novel cubic borate
Zhao, Sangen; Yao, Jiyong; Zhang, Guochun; Fu, Peizhen; Wu, Yicheng; Acta Crystallographica Section C 67 (2011) i39–i41; doi:10.1107/S010827011102052X

data_2018151
_publ_section_title
;
 Ba~3~Y~2~B~6~O~15~, a novel cubic borate
;
_journal_coeditor_code           OV3004
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i39
_journal_page_last               i41
_journal_paper_doi               10.1107/S010827011102052X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ba3 Y2 B6 O15'
_chemical_formula_moiety         'B6 Ba3 O15 Y2'
_chemical_formula_sum            'B6 Ba3 O15 Y2'
_chemical_formula_weight         894.70
_chemical_name_systematic
;
tribarium biyttrium hexaborate
;
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.253(6)
_cell_length_b                   14.253(6)
_cell_length_c                   14.253(6)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.9945
_cell_measurement_theta_min      2.8584
_cell_volume                     2895(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC10'
_diffrn_measurement_method       dtprofit.ref
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12264
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.86
_diffrn_standards_number         790
_exptl_absorpt_coefficient_mu    16.046
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1700
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.616
_refine_ls_extinction_coef       0.00075(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   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0200P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                704
_reflns_number_total             712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3004.cif
_cod_data_source_block           I
_cod_database_code               2018151
_cod_database_fobs_code          2018151