NaKB6O9F2: a new complex alkali metal fluorooxoborate with puckered layers
Chen, Zilong; Feng, Junwei; Dai, Bin; Yu, Feng; New Journal of Chemistry 45 (2021) 2974–2980; doi:10.1039/D0NJ05124A

data_7060261
_publ_section_title
;
 NaKB6O9F2: a new complex alkali metal fluorooxoborate with puckered
 layers
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2974
_journal_page_last               2980
_journal_paper_doi               10.1039/D0NJ05124A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'B6 F2 K Na O9'
_chemical_formula_weight         308.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-09-16 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.274(5)
_cell_length_b                   10.062(6)
_cell_length_c                   11.598(5)
_cell_measurement_reflns_used    1417
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.73
_cell_volume                     869.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.842
_diffrn_reflns_theta_min         2.734
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0348P)^2^+0.4054P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1573
_reflns_number_total             2049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05124a2.cif
_cod_data_source_block           aaa
_cod_depositor_comments          'Adding full bibliography for 7060261.cif.'
_cod_original_cell_volume        869.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060261
_shelxl_version_number           2013-2
_shelx_res_checksum              82297
_shelx_hkl_checksum              62736