Three New Mixed-Alkali- and Alkaline-Earth-Metal Borates: From 1D Chain to 2D Layer to 3D Framework
Han-Qing Wu; Ping Ju; Huan He; Bai-Feng Yang; Guo-Yu Yang; Inorganic Chemistry 52 (2013) 10566–10570; doi:10.1021/ic4015465

data_4336051
_publ_contact_author_email       ygy@bit.edu.cn
_publ_contact_author_name        'Prof. Guo-Yu Yang'
_publ_section_title
;
 Three New Mixed-Alkali- and Alkaline-Earth-Metal Borates: From 1D Chain
 to 2D Layer to 3D Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10566
_journal_page_last               10570
_journal_paper_doi               10.1021/ic4015465
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B9 Ba Li O15'
_chemical_formula_weight         482.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   none
_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            6
_cell_length_a                   10.9642(3)
_cell_length_b                   10.9642(3)
_cell_length_c                   17.0330(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      0
_cell_volume                     1773.27(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1370
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    3.451
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.81059
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.711
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0145
_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^)+(0.0137P)^2^+3.8275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0351
_reflns_number_gt                386
_reflns_number_total             446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4015465_si_002_1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        ' B9 Ba Li O15'
_cod_database_code               4336051