MAδSb2-δ (M = Zr, Hf; A = Si, Ge): A New Series of Ternary Antimonides and Not "β-ZrSb2"
Navid Soheilnia; Abdeljalil Assoud; Holger Kleinke; Inorganic Chemistry 42 (2003) 7319–7325; doi:10.1021/ic0347440

data_4312434
_publ_section_title
;
 MA\dSb2-\d (M = Zr, Hf; A = Si, Ge): A New Series of Ternary Antimonides
 and Not "\b-ZrSb2"
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7319
_journal_page_last               7325
_journal_paper_doi               10.1021/ic0347440
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Sb1.93 Si0.06 Zr'
_chemical_formula_weight         328.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           1
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   7.401(2)
_cell_length_b                   3.9898(9)
_cell_length_c                   9.610(2)
_cell_measurement_temperature    293(2)
_cell_volume                     283.77(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1088
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    21.567
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    7.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             558
_refine_diff_density_max         2.946
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.618
_refine_ls_extinction_coef       0.0000(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   1.387
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.387
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                358
_reflns_number_total             390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0347440si20030630_103059_1.cif
_cod_data_source_block           zrsi0.66sb1.934
_cod_original_cell_volume        283.8(1)
_cod_database_code               4312434