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#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/61/2016172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016172
loop_
_publ_author_name
'Kurakevych, Oleksandr O.'
'Solozhenko, Vladimir L.'
_publ_section_title
;
 Rhombohedral boron subnitride, B₁₃N₂, by X-ray powder diffraction
;
_journal_coeditor_code           SQ3084
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i80
_journal_page_last               i82
_journal_paper_doi               10.1107/S0108270107037353
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'H3 B O3'
_chemical_formula_structural     'H3 B O3'
_chemical_formula_sum            'B H3 O3'
_chemical_formula_weight         58.81
_chemical_name_common            'boric acid'
_chemical_name_systematic        ' boric acid'
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   7.0453
_cell_length_b                   7.0453
_cell_length_c                   9.600(10)
_cell_measurement_temperature    297
_cell_volume                     412.7(4)
_diffrn_ambient_temperature      297
_diffrn_measurement_device_type  'G3000 TEXT Inel'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_F_000             174
_refine_ls_goodness_of_fit_all   3.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.21
_refine_ls_shift/su_mean         0.07
_reflns_number_total             310
_cod_data_source_file            sq3084.cif
_cod_data_source_block           phase_5
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_cell_volume        412.66806
_cod_original_formula_sum        'H3 B O3'
_cod_database_code               2016172
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z+2/3
3 y-x,-x,+z+1/3
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_attached_hydrogens
B B1 0.1837 0.6403 0.2849 0.025 Uiso 1.0 0
B B2 0.518 0.3069 0.2964 0.025 Uiso 1.0 0
O O3 0.0621 0.7393 0.2805 0.025 Uiso 1.0 1
O O4 0.0864 0.4195 0.2808 0.025 Uiso 1.0 1
O O5 0.409 0.765 0.2869 0.025 Uiso 1.0 1
O O6 0.6437 0.2103 0.2929 0.025 Uiso 1.0 1
O O7 0.295 0.1832 0.2998 0.025 Uiso 1.0 1
O O8 0.6136 0.5294 0.2904 0.025 Uiso 1.0 1
loop_
_atom_type_symbol
B
O
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 7346
2 PubChem 139058818
