Refinement of the crystal structures of scandium nickel boride, Sc2Ni21B6 and zirconium nickel boride, Zr2Ni21B6
Roman Gumeniuk; Yurii Prots; Walter Schnelle; Andreas Leithe-Jasper; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 327–; doi:

data_8102995
_publ_section_title
;
 Refinement of the crystal structures of scandium nickel boride,
 Sc2Ni21B6 and zirconium nickel boride, Zr2Ni21B6
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              327
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'B24 Ni84 Sc8'
_chemical_formula_weight         5550.76
_chemical_name_systematic
; 
scandium nickel boride
Sc~2~Ni~21~B~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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5940(3)
_cell_length_b                   10.5940(3)
_cell_length_c                   10.5940(3)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.27
_cell_measurement_theta_min      3.33
_cell_volume                     1188.99(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measurement_device_type  'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3146
_diffrn_reflns_theta_max         33.80
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    33.349
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    7.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.065
_refine_ls_extinction_coef       0.00102(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0186P)^2^+13.6486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                153
_reflns_number_total             154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409959.cff
_cod_data_source_block           0000b_Sc2Ni21B6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     ???
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               8102995
_diffrn_reflns_av_sigmai/deti    0.0488