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_4312435
_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            'Sb1.88 Si0.12 Zr'
_chemical_formula_weight         323.95
_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                   7.365(1)
_cell_length_b                   3.9733(8)
_cell_length_c                   9.574(2)
_cell_measurement_temperature    293(2)
_cell_volume                     280.17(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1339
_diffrn_reflns_theta_full        33.17
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    21.396
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    7.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             551
_refine_diff_density_max         2.064
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.491
_refine_ls_extinction_coef       0.0013(4)
_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   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+0.3329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                502
_reflns_number_total             577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0347440si20030630_103059_2.cif
_cod_data_source_block           zrsi012sb1.88
_cod_original_cell_volume        280.14(10)
_cod_database_code               4312435