Boron carbide, B~13-<i>x~</i>C~2-<i>y~</i> (<i>x</i> = 0.12, <i>y</i> = 0.01)
Sologub, Oksana; Michiue, Yuichi; Mori, Takao; Acta Crystallographica Section E 68 (2012) i67–; doi:10.1107/S1600536812033132

data_2235962
_publ_section_title
;
 Boron carbide, B~13-<i>x~</i>C~2-<i>y~</i> (<i>x</i> = 0.12, <i>y</i> =
 0.01)
;
_journal_coeditor_code           RU2039
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i67
_journal_paper_doi               10.1107/S1600536812033132
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C1.99 B12.88'
_chemical_formula_moiety         'C1.99 B12.88'
_chemical_formula_sum            'C1.99 B12.88'
_chemical_formula_weight         163.137
_chemical_name_systematic
;
Boron carbide
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.6530(8)
_cell_length_b                   5.6530(8)
_cell_length_c                   12.156(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      50
_cell_measurement_theta_min      8
_cell_volume                     336.42(13)
_computing_cell_refinement
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1998)'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1998)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and <i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Rigaku AFC 7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1489
_diffrn_reflns_theta_full        39.83
_diffrn_reflns_theta_max         39.83
_diffrn_reflns_theta_min         4.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  105
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             229
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.374
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         284
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.3407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                184
_reflns_number_total             284
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2039.cif
_cod_data_source_block           I
_cod_original_cell_volume        336.42(17)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2235962
_cod_database_fobs_code          2235962