M3Ni3Sb4 (M = Zr, Hf) and Zr3Pt3Sb4. Ternary Antimonides with the Y3Au3Sb4 Structure
Meitian Wang; Robert McDonald; Arthur Mar; Inorganic Chemistry 38 (1999) 3435–3438; doi:10.1021/ic990144i

data_4322144
_publ_section_title
;
 M3Ni3Sb4 (M = Zr, Hf) and Zr3Pt3Sb4. Ternary Antimonides with the
 Y3Au3Sb4 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3435
_journal_page_last               3438
_journal_paper_doi               10.1021/ic990144i
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Ni3 Sb4 Zr3'
_chemical_formula_weight         936.79
_chemical_name_common            'zirconium nickel antimonide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                   9.0617(6)
_cell_length_b                   9.0617(6)
_cell_length_c                   9.0617(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      8.4
_cell_volume                     744.10(9)
_computing_cell_refinement       'CAD/PC (Enraf-Nonius)'
_computing_data_collection       'CAD/PC (Enraf-Nonius)'
_computing_data_reduction        XCAD4
_computing_molecular_graphics    'Siemens SHELXTL 5.1'
_computing_publication_material  'Siemens SHELXTL 5.1'
_computing_structure_refinement  'Siemens SHELXTL 5.1'
_computing_structure_solution    'Siemens SHELXTL 5.1'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'theta-two theta'
_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  0.2458
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5878
_diffrn_reflns_theta_full        34.82
_diffrn_reflns_theta_max         34.82
_diffrn_reflns_theta_min         5.51
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.588
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   'Gaussian face-indexed empirical'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.332
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_coef       0.0167(13)
_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   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0000P)^2^+6.7215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                251
_reflns_number_total             276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990144i.cif
_cod_data_source_block           Zr3Ni3Sb4
_cod_database_code               4322144