#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/61/2016169.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_2016169
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         'B Nx'
_chemical_formula_structural     'B Nx'
_chemical_formula_sum            B
_chemical_formula_weight         10.81
_chemical_name_common            'boron-rich nitride'
_chemical_name_systematic        ' boron nitride'
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            50
_cell_length_a                   8.7979(18)
_cell_length_b                   8.7979
_cell_length_c                   5.037(3)
_cell_measurement_temperature    297
_cell_volume                     389.9(2)
_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    2.21
_exptl_crystal_F_000             240
_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_2
_cod_original_cell_volume        389.9101
_cod_database_code               2016169
_cod_database_fobs_code          2016169
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +y,-x,-z
3 -x,-y,+z
4 -y,+x,-z
5 -x+1/2,+y+1/2,+z+1/2
6 +y+1/2,+x+1/2,-z+1/2
7 +x+1/2,-y+1/2,+z+1/2
8 -y+1/2,-x+1/2,-z+1/2
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
B B3 0.328 0.095 0.395 0.025 Uiso 1.0
B B4 0.095 0.328 0.395 0.025 Uiso 1.0
B B5 0.223 0.078 0.105 0.025 Uiso 1.0
B B6 0.078 0.223 0.105 0.025 Uiso 1.0
B B7 0.127 0.127 0.395 0.025 Uiso 1.0
B B8 0.25 0.25 -0.078 0.025 Uiso 1.0
loop_
_atom_type_symbol
B
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21535653
