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_4325891
_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            'B2 Ni3 Zn'
_chemical_formula_weight         263.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 101.096(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5101(4)
_cell_length_b                   2.8921(4)
_cell_length_c                   8.4366(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.60
_cell_measurement_theta_min      2.46
_cell_volume                     227.70(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            960
_diffrn_reflns_theta_full        35.60
_diffrn_reflns_theta_max         35.60
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    34.402
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    7.674
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_refine_diff_density_max         1.593
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       0.0129(7)
_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   0.692
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.692
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0323P)^2^+9.8215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                527
_reflns_number_total             613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007167_si_002_3.cif
_cod_data_source_block           niznb4
_cod_original_cell_volume        227.7(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4325891