Pb2Al2B3O8F3: Structure and Properties of a New Fluoroaluminoborate with Non-traditional Chain-like B3O8 Group
Jiang, Bao; Shu, Shan; Yang, Zhihua; Zhang, Fangfang; Zhang, Min; Pan, Shilie; Dalton Transactions  (2022) –; doi:10.1039/D1DT04312A

data_7709412
_publ_section_title
;
 Pb2Al2B3O8F3: Structure and Properties of a New Fluoroaluminoborate with
 Non-traditional Chain-like B3O8 Group
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04312A
_journal_year                    2022
_chemical_formula_moiety         '0.25(Al8 B12 F12 O32 Pb8)'
_chemical_formula_sum            'Al2 B3 F3 O8 Pb2'
_chemical_formula_weight         685.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-08-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-22 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8591(4)
_cell_length_b                   8.6238(4)
_cell_length_c                   9.3131(3)
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      4.13
_cell_volume                     791.83(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0575
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7001
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.138
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    42.783
_exptl_absorpt_correction_T_max  0.4692
_exptl_absorpt_correction_T_min  0.2308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1558 before and 0.0663 after correction. The Ratio of minimum to maximum transmission is 0.4919. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.753
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.00044(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         912
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0197
_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^)+(0.0054P)^2^+2.2713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                789
_reflns_number_total             912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04312a2.cif
_cod_data_source_block           11111
_cod_database_code               7709412
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(B2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_shelx_res_checksum              69664
_shelx_hkl_checksum              42398
_olex2_submission_special_instructions 'No special instructions were received'