#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:47:34 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303550 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/41/7134159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134159
loop_
_publ_author_name
'Das, Susobhan'
'Yadava, Khushboo'
'Reddy, C. Malla'
'Saha, Subhankar'
_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  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_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/[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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                962
_reflns_number_total             1060
_reflns_threshold_expression     'I > 2σ(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
_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.
;
_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)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . . .
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'
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) . . ?
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) . ?
