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_4314515
_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_sum            'Er4 Fe Ga12'
_chemical_formula_weight         1561.53
_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_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                   8.4720(4)
_cell_length_b                   8.4720(4)
_cell_length_c                   8.4720(4)
_cell_measurement_reflns_used    189
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      1.018
_cell_volume                     608.08(5)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 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 0.605
_diffrn_measured_fraction_theta_max 0.605
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostram)'
_diffrn_measurement_method       ' \w scans \k offsets'
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            164
_diffrn_reflns_theta_full        30.45
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    54.431
_exptl_absorpt_correction_T_max  0.195
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cubic fragment'
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.241
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       0.00157(18)
_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   1.989
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         72
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.989
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+8.3309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                101
_reflns_number_total             109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9013202_si_002_5.cif
_cod_data_source_block           Er4FeGa12
_cod_database_code               4314515