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_4108496
_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            'Gd1.6 Ge4 Y3.4'
_chemical_formula_weight         844.25
_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                   7.645(2)
_cell_length_b                   14.720(4)
_cell_length_c                   7.720(2)
_cell_measurement_temperature    293(2)
_cell_volume                     868.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_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  0.1249
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6898
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    47.986
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.455
_exptl_crystal_F_000             1452
_refine_diff_density_max         3.593
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.608
_refine_ls_extinction_coef       0.0015(2)
_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   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0556P)^2^+13.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                750
_reflns_number_total             1061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802848r_si_002_GdYGe_3_4.cif
_cod_data_source_block           sm19103x
_cod_original_cell_volume        868.7(4)
_cod_original_formula_sum        'Gd1.60 Ge4 Y3.40'
_cod_database_code               4108496