High-temperature, high-pressure hydrothermal synthesis, crystal structure, and infrared and NMR spectroscopy of a barium lead borate with a 2D layer structure: [Ba<sub>3</sub>Pb(H<sub>2</sub>O)][B<sub>11</sub>O<sub>19</sub>(OH)<sub>3</sub>].
Kuo, Yu-Chen; Liu, Hsin-Kuan; Wang, Sue-Lein; Lii, Kwang-Hwa; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6220–6226; doi:10.1039/d0dt01172j

data_7704081
_publ_section_title
;
 High-temperature, high-pressure hydrothermal synthesis, crystal
 structure, and infrared and NMR spectroscopy of a barium lead borate with
 a 2D layer structure:
 [Ba<sub>3</sub>Pb(H<sub>2</sub>O)][B<sub>11</sub>O<sub>19</sub>(OH)<sub>3</sub>].
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6220
_journal_page_last               6226
_journal_paper_doi               10.1039/d0dt01172j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'B11 Ba3 H5 O23 Pb'
_chemical_formula_weight         1111.16
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-03-22 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6580(2)
_cell_length_b                   30.3359(8)
_cell_length_c                   8.7411(2)
_cell_measurement_reflns_used    817
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.6985
_cell_measurement_theta_min      2.6713
_cell_volume                     1765.25(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            110199
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    16.241
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.007
_refine_diff_density_max         5.167
_refine_diff_density_min         -6.903
_refine_diff_density_rms         0.336
_refine_ls_extinction_coef       0.00181(12)
_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   1.072
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0343P)^2^+44.7345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                4326
_reflns_number_total             4405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt01172j2.cif
_cod_data_source_block           bapbbo
_cod_depositor_comments          'Adding full bibliography for 7704081.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H5 B11 Ba3 O23 Pb'
_cod_database_code               7704081
_shelx_res_checksum              5284