Formation of Multinary Intermetallics from Reduction of Perovskites by Aluminum Flux: M3Au6+xAl26Ti (M = Ca, Sr, Yb), a Stuffed Variant of the BaHg11 Type
Susan E. Latturner; Mercouri G. Kanatzidis; Inorganic Chemistry 43 (2004) 2–4; doi:10.1021/ic034967q

data_4310337
_publ_contact_author_address
;
Department of Chemistry
Michigan State University
East Lansing, MI 48824
;
_publ_contact_author_email       kanatzid@cem.msu.edu
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_contact_author_phone       '517 355 9715'
_publ_section_title
;
 Formation of Multinary Intermetallics from Reduction of Perovskites by
 Aluminum Flux: M3Au6+xAl26Ti (M = Ca, Sr, Yb), a Stuffed Variant of the
 BaHg11 Type
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2
_journal_page_last               4
_journal_paper_doi               10.1021/ic034967q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Al26 Au6.8 Ca3 Ti'
_chemical_formula_weight         2208.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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            1
_cell_length_a                   8.6631(5)
_cell_length_b                   8.6631(5)
_cell_length_c                   8.6631(5)
_cell_measurement_temperature    293(2)
_cell_volume                     650.16(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10328
_diffrn_reflns_theta_full        36.88
_diffrn_reflns_theta_max         36.88
_diffrn_reflns_theta_min         11.59
_exptl_absorpt_coefficient_mu    39.972
_exptl_crystal_density_diffrn    5.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             957
_refine_diff_density_max         2.239
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.0088(10)
_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   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0405P)^2^+1.9236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                310
_reflns_number_total             364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034967qsi20030814_073342_2.cif
_cod_data_source_block           3sl165f
_cod_original_formula_sum        'Al26 Au6.80 Ca3 Ti'
_cod_database_code               4310337