# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_pl
_database_code_depnum_ccdc_archive 'CCDC 2173326'
loop_
_audit_author_name
_audit_author_address
'Yang Li'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B H3 O3. F. K'
_chemical_formula_sum            'B F H3 K O3'
_chemical_formula_weight         119.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.4454(3)
_cell_length_b                   10.6284(7)
_cell_length_c                   7.0024(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     405.27(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7511
_cell_measurement_temperature    297.15
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      3.74
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_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    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15066
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.381
_diffrn_reflns_theta_min         3.742
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                511
_reflns_number_total             547
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.297
_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/[σ²(Fo²)+(0.0201P)²+0.1742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0556
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 O1(H1), O3(H3), O2(H2)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4576(2) 0.42825(12) 0.250000 0.0239(3) Uani 1 2 d S T P . .
H1 H 0.528877 0.495604 0.250000 0.049(8) Uiso 1 2 d R . P . .
O3 O 0.0570(2) 0.34343(12) 0.250000 0.0262(3) Uani 1 2 d S T P . .
H3 H 0.133694 0.286304 0.250000 0.047(9) Uiso 1 2 d R . P . .
O2 O 0.1208(2) 0.56537(12) 0.250000 0.0292(4) Uani 1 2 d S T P . .
H2 H -0.019720 0.579342 0.250000 0.055(9) Uiso 1 2 d R . P . .
B1 B 0.2087(4) 0.4450(2) 0.250000 0.0197(4) Uani 1 2 d S T P . .
F1 F 0.32773(19) 0.14199(10) 0.250000 0.0295(3) Uani 1 2 d S T P . .
K1 K 0.66251(7) 0.250000 0.000000 0.02272(14) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8143 . ?
O1 B1 1.367(2) . ?
O1 K1 2.8106(10) 6_556 ?
O1 K1 2.8106(10) . ?
O3 H3 0.7371 . ?
O3 B1 1.360(2) . ?
O3 K1 2.9436(11) 6_456 ?
O3 K1 2.9436(11) 1_455 ?
O2 H2 0.7792 . ?
O2 B1 1.366(2) . ?
O2 K1 2.8824(11) 2_665 ?
O2 K1 2.8824(11) 5_665 ?
F1 K1 2.7759(9) 6_556 ?
F1 K1 2.7759(9) . ?
K1 K1 3.5012(2) 6_556 ?
K1 K1 3.5012(2) 6 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 H1 111.0 . . ?
B1 O1 K1 118.79(8) . 6_556 ?
B1 O1 K1 118.79(8) . . ?
K1 O1 H1 113.8 6_556 . ?
K1 O1 H1 113.8 . . ?
K1 O1 K1 77.05(3) 6_556 . ?
B1 O3 H3 108.0 . . ?
B1 O3 K1 135.34(6) . 6_456 ?
B1 O3 K1 135.34(6) . 1_455 ?
K1 O3 H3 97.8 1_455 . ?
K1 O3 H3 97.8 6_456 . ?
K1 O3 K1 72.99(3) 1_455 6_456 ?
B1 O2 H2 121.5 . . ?
B1 O2 K1 119.60(8) . 5_665 ?
B1 O2 K1 119.60(8) . 2_665 ?
K1 O2 H2 105.8 2_665 . ?
K1 O2 H2 105.8 5_665 . ?
K1 O2 K1 74.79(3) 2_665 5_665 ?
O3 B1 O1 119.92(17) . . ?
O3 B1 O2 122.05(17) . . ?
O2 B1 O1 118.03(17) . . ?
K1 F1 K1 78.19(3) 6_556 . ?
O1 K1 O1 133.21(5) . 3 ?
O1 K1 O3 72.05(3) . 1_655 ?
O1 K1 O3 72.05(3) 3 3_655 ?
O1 K1 O3 152.57(4) . 3_655 ?
O1 K1 O3 152.57(4) 3 1_655 ?
O1 K1 O2 94.70(3) 3 7_655 ?
O1 K1 O2 104.08(2) . 7_655 ?
O1 K1 O2 94.70(3) . 5_665 ?
O1 K1 O2 104.08(2) 3 5_665 ?
O1 K1 K1 51.474(16) . 6_556 ?
O1 K1 K1 51.475(16) 3 6 ?
O1 K1 K1 128.525(16) . 6 ?
O1 K1 K1 128.525(16) 3 6_556 ?
O3 K1 O3 86.27(4) 1_655 3_655 ?
O3 K1 K1 126.493(16) 1_655 6 ?
O3 K1 K1 53.508(16) 1_655 6_556 ?
O3 K1 K1 126.493(15) 3_655 6_556 ?
O3 K1 K1 53.508(15) 3_655 6 ?
O2 K1 O3 80.37(3) 7_655 3_655 ?
O2 K1 O3 64.51(3) 7_655 1_655 ?
O2 K1 O3 64.51(3) 5_665 3_655 ?
O2 K1 O3 80.37(3) 5_665 1_655 ?
O2 K1 O2 131.66(5) 5_665 7_655 ?
O2 K1 K1 127.398(16) 5_665 6_556 ?
O2 K1 K1 52.603(16) 5_665 6 ?
O2 K1 K1 52.603(16) 7_655 6_556 ?
O2 K1 K1 127.398(16) 7_655 6 ?
F1 K1 O1 81.56(2) 3 . ?
F1 K1 O1 67.99(3) . . ?
F1 K1 O1 81.56(2) . 3 ?
F1 K1 O1 67.99(3) 3 3 ?
F1 K1 O3 104.10(2) . 1_655 ?
F1 K1 O3 135.62(3) . 3_655 ?
F1 K1 O3 104.10(2) 3 3_655 ?
F1 K1 O3 135.62(3) 3 1_655 ?
F1 K1 O2 158.98(4) 3 7_655 ?
F1 K1 O2 66.69(3) 3 5_665 ?
F1 K1 O2 66.69(3) . 7_655 ?
F1 K1 O2 158.98(4) . 5_665 ?
F1 K1 F1 97.90(4) . 3 ?
F1 K1 K1 129.097(15) . 6 ?
F1 K1 K1 129.097(15) 3 6_556 ?
F1 K1 K1 50.903(15) . 6_556 ?
F1 K1 K1 50.903(15) 3 6 ?
K1 K1 K1 180.0 6_556 6 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 F1 0.81 1.74 2.5549(17) 178.2 4_655 yes
O3 H3 F1 0.74 1.86 2.5995(17) 180.0 . yes
O2 H2 F1 0.78 1.80 2.5743(17) 169.3 4 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 B1 O3 45.30(6) . . . . ?
K1 O1 B1 O3 -45.30(6) 6_556 . . . ?
K1 O1 B1 O2 -134.70(6) . . . . ?
K1 O1 B1 O2 134.70(6) 6_556 . . . ?
K1 O3 B1 O1 -122.20(11) 1_455 . . . ?
K1 O3 B1 O1 122.20(11) 6_456 . . . ?
K1 O3 B1 O2 -57.80(11) 6_456 . . . ?
K1 O3 B1 O2 57.80(11) 1_455 . . . ?
K1 O2 B1 O1 -44.31(5) 2_665 . . . ?
K1 O2 B1 O1 44.31(5) 5_665 . . . ?
K1 O2 B1 O3 135.69(5) 2_665 . . . ?
K1 O2 B1 O3 -135.69(5) 5_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
