Structural Complexity Meets Transport and Magnetic Anisotropy in Single Crystalline Ln30Ru4Sn31 (Ln = Gd, Dy)
Devin C. Schmitt; Neel Haldolaarachchige; Joseph Prestigiacomo; Amar Karki; David P. Young; Shane Stadler; Rongying Jin; Julia Y. Chan; Journal of the American Chemical Society 135 (2013) 2748–2758; doi:10.1021/ja311779t

data_4119362
_publ_section_title
;
 Structural Complexity Meets Transport and Magnetic Anisotropy in Single
 Crystalline Ln30Ru4Sn31 (Ln = Gd, Dy)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2748
_journal_page_last               2758
_journal_paper_doi               10.1021/ja311779t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'Gd60 Ru9.84 Sn61.08'
_chemical_formula_sum            'Gd60 Ru9.84 Sn61.08'
_chemical_formula_weight         17680.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n 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            1
_cell_length_a                   11.7840(10)
_cell_length_b                   24.7170(10)
_cell_length_c                   11.651(2)
_cell_measurement_reflns_used    5976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.999
_cell_measurement_theta_min      4.076
_cell_volume                     3393.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            76592
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    40.872
_exptl_absorpt_correction_T_max  0.2344
_exptl_absorpt_correction_T_min  0.2344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    8.651
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             7326.2
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.524
_refine_diff_density_min         -2.391
_refine_diff_density_rms         0.493
_refine_ls_extinction_coef       0.000111(5)
_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   1.287
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+9.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                4762
_reflns_number_total             5622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja311779t_si_002_1.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P n n m '
_cod_database_code               4119362