The crystal structure of aluminum doped β-rhombohedral boron
Bykova, Elena; Parakhonskiy, Gleb; Dubrovinskaia, Natalia; Chernyshov, Dmitry; Dubrovinsky, Leonid; Journal of Solid State Chemistry 194 (2012) 188–193; doi:10.1016/j.jssc.2012.05.011

data_1562931
_publ_section_title
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 The crystal structure of aluminum doped \b-rhombohedral boron
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              188
_journal_page_last               193
_journal_paper_doi               10.1016/j.jssc.2012.05.011
_journal_volume                  194
_journal_year                    2012
_chemical_formula_moiety         'Al7 B313.40'
_chemical_formula_sum            'Al7 B313.4'
_chemical_formula_weight         3576.71
_chemical_name_common            'aluminum boride'
_chemical_name_systematic        'aluminum boride'
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   10.9014(3)
_cell_length_b                   10.9014(3)
_cell_length_c                   23.7225(7)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      35.2623
_cell_measurement_theta_min      2.2802
_cell_volume                     2441.49(12)
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KM6 SNBL, Titan'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69530
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7796
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'ESRF beamline BM01A'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+1.5297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                646
_reflns_number_total             788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-194-188.cif
_cod_data_source_block           AlB45
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Al7 B313.40'
_cod_database_code               1562931