Crystal Structure of Novel Ni-Zn Borides: First Observation of a Boron-Metal Nested Cage Unit: B20Ni6
Zahida P. Malik; Oksana Sologub; Andriy Grytsiv; Gerald Giester; Peter F. Rogl; Inorganic Chemistry 50 (2011) 7669–7675; doi:10.1021/ic2007167

data_4325889
_publ_section_title
;
 Crystal Structure of Novel Ni-Zn Borides: First Observation of a
 Boron-Metal Nested Cage Unit: B20Ni6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7669
_journal_page_last               7675
_journal_paper_doi               10.1021/ic2007167
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'B20 Ni21 Zn2'
_chemical_formula_weight         1579.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-06-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.21030(10)
_cell_length_b                   7.21030(10)
_cell_length_c                   14.2842(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.27
_cell_measurement_theta_min      2.85
_cell_volume                     742.61(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            1753
_diffrn_reflns_theta_full        36.27
_diffrn_reflns_theta_max         36.27
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    29.039
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    7.065
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.00070(5)
_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   0.685
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     34
_refine_ls_number_reflns         561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.685
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0156P)^2^+24.3633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                493
_reflns_number_total             561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007167_si_002_1.cif
_cod_data_source_block           niznb17
_cod_database_code               4325889