Boric acid as supramolecular graphite.
Das, Susobhan; Yadava, Khushboo; Reddy, C. Malla; Saha, Subhankar; Chemical communications (Cambridge, England) 61 (2025) 17649–17652; doi:10.1039/d4cc05586a

data_7134159
_publ_section_title
;
 Boric acid as supramolecular graphite.
;
_journal_issue                   90
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              17649
_journal_page_last               17652
_journal_paper_doi               10.1039/d4cc05586a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'B H3 O3'
_chemical_formula_sum            'B H3 O3'
_chemical_formula_weight         61.83
_chemical_name_common            Boric
_chemical_name_systematic        Orthoboric
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-31 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                119.810(5)
_cell_angle_beta                 92.530(4)
_cell_angle_gamma                101.447(4)
_cell_formula_units_Z            4
_cell_length_a                   6.3573(3)
_cell_length_b                   7.0201(4)
_cell_length_c                   7.0339(4)
_cell_measurement_reflns_used    20154
_cell_measurement_temperature    167(90)
_cell_measurement_theta_max      26.3560
_cell_measurement_theta_min      3.3220
_cell_volume                     263.17(3)
_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)'
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -11.00 104.00   1.00    1.00    --   27.17  57.00-120.00  115
  2  \w    -11.00 104.00   1.00    1.00    --   27.17  57.00   0.00  115
  3  \w     35.00 124.00   1.00    1.00    --   27.17 178.00  30.00   89
  4  \w    -11.00 104.00   1.00    1.00    --   27.17  57.00 120.00  115
  5  \w    -64.00  51.00   1.00    1.00    --  -25.76  57.00-120.00  115
  6  \w   -102.00  13.00   1.00    1.00    --  -25.76 -57.00 -60.00  115
  7  \w    -20.00  30.00   1.00    1.00    --  -25.76 -99.00-150.00   50
  8  \w    -50.00  66.00   1.00    1.00    --   27.17 -57.00 -30.00  116
  9  \w    -50.00  66.00   1.00    1.00    --   27.17 -57.00   0.00  116
 10  \w     35.00 124.00   1.00    1.00    --   27.17 178.00-150.00   89
 11  \w    -20.00  30.00   1.00    1.00    --  -25.76 -99.00  30.00   50
 12  \w    -17.00 114.00   1.00    1.00    --   27.17  77.00-150.00  131
 13  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00-180.00  184
 14  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00-150.00  184
 15  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00-120.00  184
 16  \w    -11.00 104.00   1.00    1.00    --   27.17  57.00 -30.00  115
 17  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 -60.00  184
 18  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 -30.00  184
 19  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00   0.00  184
 20  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00  30.00  184
 21  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00  60.00  184
 22  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 -90.00  184
 23  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 120.00  184
 24  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 150.00  184
 25  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00-180.00  184
 26  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00-150.00  184
 27  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00-120.00  184
 28  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00  90.00  184
 29  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 -60.00  184
 30  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 -30.00  184
 31  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00   0.00  184
 32  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00  30.00  184
 33  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00  60.00  184
 34  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 -90.00  184
 35  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00-120.00  184
 36  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00-150.00  184
 37  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00-180.00  184
 38  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 150.00  184
 39  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00 120.00  184
 40  \w    -65.00 119.00   1.00    1.00    --   27.17   0.00  90.00  184
 41  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -60.00  184
 42  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -30.00  184
 43  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00   0.00  184
 44  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00  30.00  184
 45  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00  60.00  184
 46  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -90.00  184
 47  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00 120.00  184
 48  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00 150.00  184
 49  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00-180.00  184
 50  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00-150.00  184
 51  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00-120.00  184
 52  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00  90.00  184
 53  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -60.00  184
 54  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -30.00  184
 55  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00   0.00  184
 56  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00  30.00  184
 57  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00  60.00  184
 58  \w   -118.00  66.00   1.00    1.00    --  -25.76   0.00 -90.00  184
 59  \w   -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       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_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_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_description       hexagonal
_exptl_crystal_F_000             128
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water or DMSO'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.111
_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_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0578
_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^)+(0.1357P)^2^+0.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                962
_reflns_number_total             1060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05586a2.cif
_cod_data_source_block           boricacid
_cod_depositor_comments          'Adding full bibliography for 7134159.cif.'
_cod_database_code               7134159
_shelx_shelxl_version_number     2018/3
_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)
;
_shelx_res_checksum              53383
_shelx_hkl_checksum              61829
_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
;