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_7126432
_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 Cl7 O4 Pb6'
_chemical_formula_weight         1566
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-12 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                89.522(13)
_cell_angle_beta                 89.663(14)
_cell_angle_gamma                69.942(12)
_cell_formula_units_Z            2
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_cell_length_b                   8.054(3)
_cell_length_c                   13.116(5)
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      3.10
_cell_volume                     793.9(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0734
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10851
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.692
_exptl_absorpt_coefficient_mu    64.562
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.551
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.142
_refine_diff_density_min         -2.991
_refine_diff_density_rms         0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2798
_reflns_number_total             3944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01927e2.cif
_cod_data_source_block           gh_a
_cod_depositor_comments
'Adding full bibliography for 7126431--7126432.cif.'
_cod_database_code               7126432
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              58476
_shelx_hkl_checksum              9109