# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_boricacid
_database_code_depnum_ccdc_archive 'CCDC 2392298'
loop_
_audit_author_name
_audit_author_address
'SUSOBHAN DAS'
;Universite Libre de Bruxelles (ULB), Belgium
Belgium
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Boric
_chemical_name_systematic        Orthoboric
_chemical_formula_moiety         'B H3 O3'
_chemical_formula_sum            'B H3 O3'
_chemical_formula_weight         61.83
_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'
H H 0.0000 0.0000 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.3573(3)
_cell_length_b                   7.0201(4)
_cell_length_c                   7.0339(4)
_cell_angle_alpha                119.810(5)
_cell_angle_beta                 92.530(4)
_cell_angle_gamma                101.447(4)
_cell_volume                     263.17(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20154
_cell_measurement_temperature    167(90)
_cell_measurement_theta_max      26.3560
_cell_measurement_theta_min      3.3220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             128
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            34998
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.317
_diffrn_ambient_temperature      167(90)
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00 104.00   1.00    1.00    --   27.17  57.00-120.00  115
  2  ω    -11.00 104.00   1.00    1.00    --   27.17  57.00   0.00  115
  3  ω     35.00 124.00   1.00    1.00    --   27.17 178.00  30.00   89
  4  ω    -11.00 104.00   1.00    1.00    --   27.17  57.00 120.00  115
  5  ω    -64.00  51.00   1.00    1.00    --  -25.76  57.00-120.00  115
  6  ω   -102.00  13.00   1.00    1.00    --  -25.76 -57.00 -60.00  115
  7  ω    -20.00  30.00   1.00    1.00    --  -25.76 -99.00-150.00   50
  8  ω    -50.00  66.00   1.00    1.00    --   27.17 -57.00 -30.00  116
  9  ω    -50.00  66.00   1.00    1.00    --   27.17 -57.00   0.00  116
 10  ω     35.00 124.00   1.00    1.00    --   27.17 178.00-150.00   89
 11  ω    -20.00  30.00   1.00    1.00    --  -25.76 -99.00  30.00   50
 12  ω    -17.00 114.00   1.00    1.00    --   27.17  77.00-150.00  131
 13  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00-180.00  184
 14  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00-150.00  184
 15  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00-120.00  184
 16  ω    -11.00 104.00   1.00    1.00    --   27.17  57.00 -30.00  115
 17  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 -60.00  184
 18  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 -30.00  184
 19  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00   0.00  184
 20  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00  30.00  184
 21  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00  60.00  184
 22  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 -90.00  184
 23  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 120.00  184
 24  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 150.00  184
 25  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00-180.00  184
 26  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00-150.00  184
 27  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00-120.00  184
 28  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00  90.00  184
 29  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 -60.00  184
 30  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 -30.00  184
 31  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00   0.00  184
 32  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00  30.00  184
 33  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00  60.00  184
 34  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 -90.00  184
 35  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00-120.00  184
 36  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00-150.00  184
 37  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00-180.00  184
 38  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 150.00  184
 39  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00 120.00  184
 40  ω    -65.00 119.00   1.00    1.00    --   27.17   0.00  90.00  184
 41  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -60.00  184
 42  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -30.00  184
 43  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00   0.00  184
 44  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00  30.00  184
 45  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00  60.00  184
 46  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -90.00  184
 47  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00 120.00  184
 48  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00 150.00  184
 49  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00-180.00  184
 50  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00-150.00  184
 51  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00-120.00  184
 52  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00  90.00  184
 53  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -60.00  184
 54  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -30.00  184
 55  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00   0.00  184
 56  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00  30.00  184
 57  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00  60.00  184
 58  ω   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -90.00  184
 59  ω   -118.00 -63.00   1.00    1.00    --  -25.76   0.00  90.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                962
_reflns_number_total             1060
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.082
_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)+(0.1357P)²+0.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2.a Idealised tetrahedral OH refined with riding coordinates and stretchable
bonds:
 O1(H1), O4(H4), O5(H5), O2(H2), O6(H6), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_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 0.7436(2) 0.2135(2) 0.03541(19) 0.0170(4) Uani 1 1 d . . . . .
H1 H 0.7392(2) 0.075(4) -0.0212(17) 0.025 Uiso 1 1 calc R U . . .
O4 O 0.7518(2) 0.7729(2) 0.8267(2) 0.0171(4) Uani 1 1 d . . . . .
H4 H 0.7466(3) 0.692(3) 0.693(5) 0.026 Uiso 1 1 calc R U . . .
O5 O 0.7634(2) 0.42583(19) 0.8009(2) 0.0183(4) Uani 1 1 d . . . . .
H5 H 0.7566(3) 0.371(2) 0.876(3) 0.027 Uiso 1 1 calc R U . . .
O2 O 0.74851(19) 0.53520(18) 0.3856(2) 0.0181(5) Uani 1 1 d . . . . .
H2 H 0.7535(3) 0.592(2) 0.305(3) 0.027 Uiso 1 1 calc R U . . .
O6 O 0.7630(2) 0.7464(2) 1.15001(19) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.7416(7) 0.879(4) 1.2026(17) 0.029 Uiso 1 1 calc R U . . .
O3 O 0.7292(2) 0.1796(2) 0.3539(2) 0.0185(5) Uani 1 1 d . . . . .
H3 H 0.7384(4) 0.259(3) 0.487(6) 0.028 Uiso 1 1 calc R U . . .
B1 B 0.7389(3) 0.3091(3) 0.2581(3) 0.0144(5) Uani 1 1 d . . . . .
B2 B 0.7603(3) 0.6486(3) 0.9267(3) 0.0148(5) Uani 1 1 d . . . . .


_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 0.84(3) . ?
O1 B1 1.368(2) . ?
O4 H4 0.82(3) . ?
O4 B2 1.374(2) . ?
O5 H5 0.79(3) . ?
O5 B2 1.366(2) . ?
O2 H2 0.83(3) . ?
O2 B1 1.367(2) . ?
O6 H6 0.86(3) . ?
O6 B2 1.364(2) . ?
O3 H3 0.81(3) . ?
O3 B1 1.370(2) . ?

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 109.5 . . ?
B2 O4 H4 109.5 . . ?
B2 O5 H5 109.5 . . ?
B1 O2 H2 109.5 . . ?
B2 O6 H6 109.5 . . ?
B1 O3 H3 109.5 . . ?
O1 B1 O3 120.05(14) . . ?
O2 B1 O1 119.87(15) . . ?
O2 B1 O3 120.06(15) . . ?
O5 B2 O4 119.66(15) . . ?
O6 B2 O4 120.10(14) . . ?
O6 B2 O5 120.23(15) . . ?

_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
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Water or DMSO'
