Gd5-xYxTt4 (Tt = Si or Ge): Effect of Metal Substitution on Structure, Bonding, and Magnetism
Sumohan Misra; Gordon J. Miller; Journal of the American Chemical Society 130 (2008) 13900–13911; doi:10.1021/ja802848r

data_4108502
_publ_section_title
;
 Gd5-xYxTt4 (Tt = Si or Ge): Effect of Metal Substitution on Structure,
 Bonding, and Magnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13900
_journal_page_last               13911
_journal_paper_doi               10.1021/ja802848r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Gd0.4 Ge4 Y4.6'
_chemical_formula_weight         762.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   7.6365(15)
_cell_length_b                   14.713(3)
_cell_length_c                   7.7051(14)
_cell_measurement_temperature    298(2)
_cell_volume                     865.7(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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  0.1191
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7029
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    47.045
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    5.848
_exptl_crystal_density_meas      0
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.841
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.417
_refine_ls_extinction_coef       0.00030(13)
_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   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                798
_reflns_number_total             1091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802848r_si_002_GdYGe_4_6.cif
_cod_data_source_block           sm27143x
_cod_original_formula_sum        'Gd0.40 Ge4 Y4.60'
_cod_database_code               4108502