KMB4O6F3 (M = Co, Fe): Two-Dimensional Magnetic Fluorooxoborates with Triangular Lattice Directed by Triangular BO3 Unit
Wang, Yanhong; Li, Shuang; Dou, Yalin; Li, Hui; Lu, Hongcheng; Dalton Transactions  (2023) –; doi:10.1039/D3DT02394J

data_7713917
_publ_section_title
;
 KMB4O6F3 (M = Co, Fe): Two-Dimensional Magnetic Fluorooxoborates with
 Triangular Lattice Directed by Triangular BO3 Unit
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02394J
_journal_year                    2023
_chemical_formula_moiety         'B4 Co F3 K O6'
_chemical_formula_sum            'B4 Co F3 K O6'
_chemical_formula_weight         294.27
_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_date             2022-09-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-12 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.08540(10)
_cell_length_b                   7.57390(10)
_cell_length_c                   8.75250(10)
_cell_measurement_reflns_used    5158
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.6730
_cell_measurement_theta_min      4.8830
_cell_volume                     602.276(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -62.00 -15.00   0.50    0.50    --    0.00 -20.00 114.00   94
  2  \w    107.00 132.00   0.50    0.50    --   95.20  20.00 -78.00   50
  3  \w     73.00 104.00   0.50    0.50    --   95.20 -20.00 114.00   62
  4  \w     38.00  66.00   0.50    0.50    --   95.20 -20.00 114.00   56
  5  \w    -30.00  31.00   0.50    0.50    --    0.00 -82.00 150.00  122
  6  \w     33.00  59.00   0.50    0.50    --    0.00  20.00 -78.00   52
  7  \w     -9.00  29.00   0.50    0.50    --    0.00 -77.00  30.00   76
  8  \w    -33.00  29.00   0.50    0.50    --    0.00 -82.00 120.00  124
  9  \w      2.00  27.00   0.50    0.50    --    0.00  19.00 120.00   50
 10  \w    -39.00 -14.00   0.50    0.50    --    0.00 -77.00  30.00   50
 11  \w      6.00 125.00   0.50    0.50    --   95.20 -77.00 -30.00  238
 12  \w    149.00 181.00   0.50    0.50    --   95.20  56.00  20.46   64
 13  \w     73.00  99.00   0.50    0.50    --   95.20  61.00  60.00   52
 14  \w     76.00 101.00   0.50    0.50    --   95.20  61.00  30.00   50
 15  \w     79.00 109.00   0.50    0.50    --   95.20  30.00  90.00   60
 16  \w    129.00 155.00   0.50    0.50    --   95.20  45.00 -30.00   52
 17  \w      6.00 112.00   0.50    0.50    --   95.20 -45.00 150.00  212
 18  \w     72.00  98.00   0.50    0.50    --   95.20  61.00 -30.00   52
 19  \w    111.00 173.00   0.50    0.50    --   95.20  61.00  90.00  124
 20  \w     73.00 140.00   0.50    0.50    --   95.20  56.00  20.46  134
 21  \w     72.00  99.00   0.50    0.50    --   95.20  61.00 -60.00   54
 22  \w     73.00 102.00   0.50    0.50    --   95.20  61.00  90.00   58
 23  \w    131.00 157.00   0.50    0.50    --   95.20  61.00 -60.00   52
 24  \w     83.00 128.00   0.50    0.50    --   95.20  30.00   0.00   90
 25  \w     79.00 104.00   0.50    0.50    --   95.20  45.00  60.00   50
 26  \w     72.00  97.00   0.50    0.50    --   95.20  61.00 -16.45   50
 27  \w     73.00  99.00   0.50    0.50    --   95.20  61.00   0.00   52
 28  \w     81.00 106.00   0.50    0.50    --   95.20  45.00 -30.00   50
 29  \w    138.00 185.00   0.50    0.50    --   95.20  61.00  60.00   94
 30  \w     80.00 105.00   0.50    0.50    --   95.20  45.00  90.00   50
 31  \w     10.00 119.00   0.50    0.50    --   95.20 -61.00 -30.00  218
 32  \w    -13.00  26.00   0.50    0.50    --    0.00 -77.00  60.00   78
 33  \w      6.00  75.00   0.50    0.50    --   95.20 -82.00 150.00  138
 34  \w     90.00 126.00   0.50    0.50    --   95.20 -82.00   0.00   72
 35  \w     82.00 121.00   0.50    0.50    --   95.20  77.00-120.00   78
 36  \w    127.00 156.00   0.50    0.50    --   95.20  77.00-120.00   58
 37  \w     52.00 116.00   0.50    0.50    --   95.20 -82.00-150.00  128
 38  \w    101.00 127.00   0.50    0.50    --   95.20 -82.00 150.00   52
 39  \w     79.00 104.00   0.50    0.50    --   95.20 -82.00 -90.00   50
 40  \w     80.00 105.00   0.50    0.50    --   95.20 -82.00 -60.00   50
 41  \w     46.00 126.00   0.50    0.50    --   95.20 -82.00 120.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1630862000
_diffrn_orient_matrix_UB_12      0.0181122000
_diffrn_orient_matrix_UB_13      0.0451909000
_diffrn_orient_matrix_UB_21      -0.0118903000
_diffrn_orient_matrix_UB_22      -0.2022192000
_diffrn_orient_matrix_UB_23      0.0141831000
_diffrn_orient_matrix_UB_31      0.0447205000
_diffrn_orient_matrix_UB_32      0.0120512000
_diffrn_orient_matrix_UB_33      0.1695810000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7789
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.843
_diffrn_reflns_theta_min         4.868
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    29.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    3.245
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_preparation       'Magnetic properties'
_refine_diff_density_max         0.513
_refine_diff_density_min         -2.567
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0622P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1184
_reflns_number_total             1213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02394j2.cif
_cod_data_source_block           KCoB4O6F3
_cod_database_code               7713917
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.648
_oxdiff_exptl_absorpt_empirical_full_min 0.496