Ba<sub>2.5</sub>Pb<sub>1.5</sub>B<sub>12</sub>O<sub>22</sub>: structural transformation from a centrosymmetric to a noncentrosymmetric space group by introducing Pb into Ba<sub>2</sub>B<sub>6</sub>O<sub>11</sub>.
Liu, Kaitong; Han, Jian; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 50 (2021) 13031–13036; doi:10.1039/d1dt01368h

data_7708135
_publ_section_title
;
 Ba<sub>2.5</sub>Pb<sub>1.5</sub>B<sub>12</sub>O<sub>22</sub>: structural
 transformation from a centrosymmetric to a noncentrosymmetric space group
 by introducing Pb into Ba<sub>2</sub>B<sub>6</sub>O<sub>11</sub>.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13031
_journal_page_last               13036
_journal_paper_doi               10.1039/d1dt01368h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'B6 Ba1.25 O11 Pb0.75'
_chemical_formula_sum            'B6 Ba1.25 O11 Pb0.75'
_chemical_formula_weight         567.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_audit_creation_date             2021-07-22
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-08-10 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.051(8)
_cell_length_b                   10.726(3)
_cell_length_c                   8.612(3)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.21
_cell_volume                     1759.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            44016
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.620
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    19.950
_exptl_absorpt_correction_T_max  0.0873
_exptl_absorpt_correction_T_min  0.0499
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(10)
_refine_ls_extinction_coef       0.00014(5)
_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   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2098
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0290P)^2^+12.0812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1985
_reflns_number_total             2098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01368h2.cif
_cod_data_source_block           mo_lkt20210707002_0m_a
_cod_depositor_comments          'Adding full bibliography for 7708135.cif.'
_cod_database_code               7708135
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details   face-index
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.981(10)
 0.019(10)
2. Shared sites
{Ba1B, Pb1B}
3. Restrained distances
 O11-O13 \\sim O13-O12
 with sigma of 0.001
 B7-O13 \\sim B7-O12 \\sim B7-O11
 with sigma of 0.001
 O12-O13 \\sim O13-O11
 with sigma of 0.001
 O12-O11 \\sim O11-O13
 with sigma of 0.001
 O10_$1-B6 \\sim O12-B6 \\sim O14-B6
 with sigma of 0.001
 O4A-B4 \\sim O4B-B4
 with sigma of 0.001
4. Restrained planarity
 O13, B7, O11, O12
 with sigma of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(O4B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4B) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Ba1B) = Uanis(Pb1B)
6. Rigid body (RIGU) restrains
 B6, B1, O1, O5, O6, O8, B2, B3, B4, O2, O3, O9, O4B, B5, O7, O13, B7, O12,
 O11, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: Ba1B(0.25) Pb2B(0.5) O4B(0.5) O13(0.5) O12(0.5) B7(0.5) O11(0.5)
 O14(0.5) O4A(0.5) Pb1B(0.25)
;
_shelx_res_checksum              90407
_olex2_submission_special_instructions 'No special instructions were received'