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_4330469
_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         'Al4.53 Cu6.33 Ga1.97 La'
_chemical_formula_sum            'Al4.53 Cu6.33 Ga1.97 La'
_chemical_formula_weight         800.51
_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
_audit_update_record
;
2012-01-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.897(4)
_cell_length_b                   11.897(4)
_cell_length_c                   11.897(4)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      77.91
_cell_measurement_theta_min      8.56
_cell_volume                     1683.9(10)
_computing_cell_refinement       ISAW
_computing_data_collection       'SNS PyDAS'
_computing_data_reduction        'ISAW and ANVRED2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.184
_diffrn_measurement_device_type  'SNS TOPAZ'
_diffrn_measurement_method       'wavelength resolved Laue'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ORNL Spallation Neutron Source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.60 - 3.5'
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1949
_diffrn_reflns_theta_full        22.75
_diffrn_reflns_theta_max         77.14
_diffrn_reflns_theta_min         9.03
_exptl_absorpt_coefficient_mu    '0.353 + 0.173 * lamada cm^-1^'
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_correction_T_min  0.8925
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ANVRED2
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.316
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          2.75
_exptl_crystal_size_mid          2.10
_exptl_crystal_size_min          0.76
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.00347(19)
_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   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0571
_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^)+(0.1050P)^2^+37.0650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                1940
_reflns_number_total             1949
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301024t_si_002_12.cif
_cod_data_source_block           ipts3945la
_cod_original_cell_volume        1683.7(10)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               4330469