Ba<sub>6</sub>BO<sub>3</sub>Cl<sub>9</sub> and Pb<sub>6</sub>BO<sub>4</sub>Cl<sub>7</sub>: structural insights into ortho-borates with uncondensed BO<sub>4</sub> tetrahedra.
Li, Wei; Wu, Hongping; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Chemical communications (Cambridge, England) 56 (2020) 6086–6089; doi:10.1039/d0cc01927e

data_7126431
_publ_section_title
;
 Ba<sub>6</sub>BO<sub>3</sub>Cl<sub>9</sub> and
 Pb<sub>6</sub>BO<sub>4</sub>Cl<sub>7</sub>: structural insights into
 ortho-borates with uncondensed BO<sub>4</sub> tetrahedra.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6086
_journal_page_last               6089
_journal_paper_doi               10.1039/d0cc01927e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'B Ba6 Cl9 O3'
_chemical_formula_weight         1201.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.203(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.229(2)
_cell_length_b                   12.2589(17)
_cell_length_c                   19.080(4)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.69
_cell_volume                     1924.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.692
_exptl_absorpt_coefficient_mu    13.322
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5337
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.148
_exptl_crystal_description       bulk
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.00036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+11.1515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3716
_reflns_number_total             4422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01927e2.cif
_cod_data_source_block           bbc-last
_cod_depositor_comments
'Adding full bibliography for 7126431--7126432.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126431
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43697
_shelx_hkl_checksum              28682