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_4336052
_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            'B14 Ba2 H16 K4 O33'
_chemical_formula_weight         1126.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.889(6)
_cell_angle_beta                 95.075(4)
_cell_angle_gamma                105.890(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0768(3)
_cell_length_b                   12.9220(8)
_cell_length_c                   13.3452(9)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.2
_cell_volume                     1416.32(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11608
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    3.484
_exptl_absorpt_correction_T_max  0.6412
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0247P)^2^+0.2076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                4304
_reflns_number_total             5089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4015465_si_002_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1416.32(14)
_cod_original_formula_sum        ' B14  Ba2 H16 K4  O33 '
_cod_database_code               4336052