Correlations between Chemical Bonding and Magnetic Exchange Interactions: Synthesis, Crystal Structures, and Magnetic Properties of the New Family RE2AlGe2 (RE = Tb-Tm, Lu)
Jiliang Zhang; Svilen Bobev; Inorganic Chemistry 52 (2013) 5307–5315; doi:10.1021/ic400254v

data_4334699
_publ_section_title
;
 Correlations between Chemical Bonding and Magnetic Exchange Interactions:
 Synthesis, Crystal Structures, and Magnetic Properties of the New Family
 RE2AlGe2 (RE = Tb-Tm, Lu)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5307
_journal_page_last               5315
_journal_paper_doi               10.1021/ic400254v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Al0.87 Ge2.13 Tb2'
_chemical_formula_weight         495.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m 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                   4.0998(11)
_cell_length_b                   6.0034(16)
_cell_length_c                   8.692(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      4.13
_cell_volume                     213.93(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1643
_diffrn_reflns_theta_full        30.31
_diffrn_reflns_theta_max         30.31
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    47.417
_exptl_absorpt_correction_T_max  0.0622
_exptl_absorpt_correction_T_min  0.0510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.699
_exptl_crystal_description       irregular
_exptl_crystal_F_000             419
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       0.0361(16)
_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   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                195
_reflns_number_total             207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400254v_si_002_1.cif
_cod_data_source_block           TbAlGe
_cod_original_cell_volume        213.92(10)
_cod_database_code               4334699