Crystal Growth, Transport, and the Structural and Magnetic Properties of Ln4FeGa12 with Ln = Y, Tb, Dy, Ho, and Er
Brenton L. Drake; Fernande Grandjean; Michael J. Kangas; Edem K. Okudzeto; Amar B. Karki; Moulay T. Sougrati; David P. Young; Gary J. Long; Julia Y. Chan; Inorganic Chemistry 49 (2010) 445–456; doi:10.1021/ic9013202

data_4314516
_publ_section_title
;
 Crystal Growth, Transport, and the Structural and Magnetic Properties of
 Ln4FeGa12 with Ln = Y, Tb, Dy, Ho, and Er
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              445
_journal_page_last               456
_journal_paper_doi               10.1021/ic9013202
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Er4 Fe0.67 Ga12'
_chemical_formula_sum            'Er4 Fe0.67 Ga12'
_chemical_formula_weight         1543.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   none
_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            2
_cell_length_a                   8.4760(3)
_cell_length_b                   8.4760(3)
_cell_length_c                   8.4760(3)
_cell_measurement_reflns_used    2130
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.546
_cell_volume                     608.94(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3766
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.88
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    53.981
_exptl_absorpt_correction_T_max  0.2943
_exptl_absorpt_correction_T_min  0.2213
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1323
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.998
_refine_diff_density_min         -4.102
_refine_diff_density_rms         0.363
_refine_ls_extinction_coef       0.00075(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   1.161
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0000P)^2^+39.2741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                126
_reflns_number_total             159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9013202_si_003.cif
_cod_data_source_block           shelxl
_cod_database_code               4314516