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_4334703
_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            'Al0.63 Ge2.37 Tm2'
_chemical_formula_weight         526.90
_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                   4.0148(8)
_cell_length_b                   6.0467(11)
_cell_length_c                   8.3818(16)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      4.16
_cell_volume                     203.48(7)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0235
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1535
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    60.384
_exptl_absorpt_correction_T_max  0.0617
_exptl_absorpt_correction_T_min  0.0552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.600
_exptl_crystal_description       irregular
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.639
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.428
_refine_ls_extinction_coef       0.0079(8)
_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   1.245
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         203
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0207P)^2^+6.1921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                195
_reflns_number_total             203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400254v_si_002_5.cif
_cod_data_source_block           TmAlGe
_cod_database_code               4334703