Synthesis, Structure, and Physical Properties of Ln(Cu,Al,Ga)13-x (Ln = La-Pr, and Eu) and Eu(Cu,Al)13-x
W. Adam Phelan; Michael J. Kangas; Gregory T. McCandless; Brenton L. Drake; Neel Haldolaarachchige; Liang L. Zhao; Jiakui K. Wang; Xiaoping P. Wang; David P. Young; Emilia Morosan; Christina Hoffmann; Julia Y. Chan; Inorganic Chemistry 51 (2012) 10193–10202; doi:10.1021/ic301024t

data_4330463
_publ_section_title
;
 Synthesis, Structure, and Physical Properties of Ln(Cu,Al,Ga)13-x (Ln =
 La-Pr, and Eu) and Eu(Cu,Al)13-x
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10193
_journal_page_last               10202
_journal_paper_doi               10.1021/ic301024t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Al3.95 Ce Cu6.62 Ga2.28'
_chemical_formula_sum            'Al3.95 Ce Cu6.62 Ga2.28'
_chemical_formula_weight         826.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.87(2)
_cell_length_b                   11.87(2)
_cell_length_c                   11.87(2)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1672(5)
_computing_cell_refinement
'Denzo and Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius 1999)'
_computing_data_reduction
'Denzo and Scalepack (Otwinski & Minor, 1997)'
_computing_molecular_graphics    'Crystal Maker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'direct methods, SIR 97'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            346
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.82
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    29.302
_exptl_absorpt_correction_T_max  0.5278
_exptl_absorpt_correction_T_min  0.1207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL scalepack (Otwinski & Minor 1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.555
_exptl_crystal_description       cube
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.00168(17)
_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   1.162
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         123
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0253P)^2^+27.1300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                115
_reflns_number_total             123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic301024t_si_002_06.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1674(5)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               4330463