Nickel bismuth boride, Ni~23-<i>x~</i>Bi~<i>x~</i>B~6~ [<i>x</i> = 2.44(1)]
Berthebaud, David; Sato, Akira; Mori, Takao; Acta Crystallographica Section E 67 (2011) i17–; doi:10.1107/S1600536811000894

data_2229147
_publ_section_title
;
 Nickel bismuth boride, Ni~23-<i>x~</i>Bi~<i>x~</i>B~6~ [<i>x</i> =
 2.44(1)]
;
_journal_coeditor_code           MG2107
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i17
_journal_paper_doi               10.1107/S1600536811000894
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'B6 Bi2.44 Ni20.56'
_chemical_formula_sum            'B6 Bi2.44 Ni20.56'
_chemical_formula_weight         1780.35
_chemical_name_systematic
;
nickel bismuth boron (20.56/2.44/6)
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.575(5)
_cell_length_b                   10.575(5)
_cell_length_c                   10.575(5)
_cell_measurement_reflns_used    834
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.4
_cell_measurement_theta_min      3.34
_cell_volume                     1182.6(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6672
_diffrn_reflns_theta_full        40.40
_diffrn_reflns_theta_max         40.40
_diffrn_reflns_theta_min         3.34
_diffrn_standards_number         84
_exptl_absorpt_coefficient_mu    67.809
_exptl_absorpt_correction_T_max  0.066980
_exptl_absorpt_correction_T_min  0.010044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    9.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3231
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.175
_refine_diff_density_min         -2.219
_refine_ls_extinction_coef       0.00047(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+39.3966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                235
_reflns_number_total             236
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2107.cif
_cod_data_source_block           I
_cod_database_code               2229147
_cod_database_fobs_code          2229147