Refinement of the crystal structures of trinickel boron, Ni~3~B, and tripalladium boron, Pd~3~B
Gumeniuk, R.; Borrmann, H.; Leithe-Jasper, A.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 425–426; doi:

data_8102955
_publ_section_title
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Refinement of the crystal structures of trinickel boron, Ni~3~B, and 
tripalladium boron, Pd~3~B
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              425
_journal_page_last               426
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'B Ni3'
_chemical_formula_weight         186.94
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-11-16T12:21:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2219(2)
_cell_length_b                   6.6171(2)
_cell_length_c                   4.39180(10)
_cell_measurement_temperature    293(2)
_cell_volume                     151.754(8)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Atoms 5.1 (E. Dowty, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_details
;
scan:
 Number of images: 80
            Slice: 86.0000 - 206.0000
      Image width: 1.5000
         Exp time: 720.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 5.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: 0.0000
scan:
 Number of images: 80
            Slice: 86.0000 - 206.0000
      Image width: 1.5000
         Exp time: 720.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 35.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: 0.0000
scan:
 Number of images: 80
            Slice: 86.0000 - 206.0000
      Image width: 1.5000
         Exp time: 720.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 35.0000
              Phi: 120.0000
              XTD: 127.4000
           2theta: 0.0000
;
_diffrn_measurement_device       'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       oscillation
_diffrn_radiation_detector       'IP detector'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9768
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         52.48
_diffrn_reflns_theta_min         4.39
_diffrn_source_current           20.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           60.0000
_exptl_absorpt_coefficient_mu    18.833
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7216
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            metalic
_exptl_crystal_density_diffrn    8.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.459
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         1622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+0.0307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                1404
_reflns_number_total             1622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409893.cff
_cod_data_source_block           0000b_Ni3B
_cod_depositor_comments
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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 
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_cod_database_code               8102955