Ba3B10O17F2·0.1KF: The First Mixed Alkali/Alkaline-Earth Metal Fluorooxoborate with Unprecedented Double-layered B-O/F Anionic Arrangement
Li, Yahui; Yu, Hongwei; Han, Guopeng; Li, Hao; Yang, Zhihua; Pan, Shilie; Chemical Communications  (2019) –; doi:10.1039/C9CC02808K

data_7123776
_publ_section_title
;
 Ba3B10O17F2&#x00B7;0.1KF: The First Mixed Alkali/Alkaline-Earth Metal
 Fluorooxoborate with Unprecedented Double-layered B-O/F Anionic
 Arrangement
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02808K
_journal_year                    2019
_chemical_formula_moiety         'B10 Ba3 F2.09 K0.09 O17'
_chemical_formula_sum            'B10 Ba3 F2.09 K0.09 O17'
_chemical_formula_weight         835.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-02-26 deposited with the CCDC.    2019-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                108.909(4)
_cell_angle_beta                 94.499(4)
_cell_angle_gamma                90.543(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6187(3)
_cell_length_b                   11.2123(6)
_cell_length_c                   11.3236(6)
_cell_measurement_reflns_used    3030
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.49
_cell_volume                     791.99(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         1.921
_exptl_absorpt_coefficient_mu    7.517
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0633 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.8294.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             749
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0169P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3021
_reflns_number_total             3626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02808k2.cif
_cod_data_source_block           112121222
_cod_database_code               7123776
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(K1) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
2. Others
 Fixed Sof: K1(0.08524) F3(0.08524)
;
_shelx_res_checksum              5113
_olex2_submission_special_instructions 'No special instructions were received'