Factors governing Yb magnetism in Yb0.95PtIn2 and other MgCuAl2-type structures
Malingowski, Andrew C.; Kim, Moosung; Liu, Jue; Wu, Liusuo; Aronson, Meigan C.; Khalifah, Peter G.; Journal of Solid State Chemistry 198 (2013) 308–315; doi:10.1016/j.jssc.2012.04.007

data_1562760
_publ_section_title
;
 Factors governing Yb magnetism in Yb0.95PtIn2 and other MgCuAl2-type
 structures
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              308
_journal_page_last               315
_journal_paper_doi               10.1016/j.jssc.2012.04.007
_journal_volume                  198
_journal_year                    2013
_chemical_formula_moiety         'In2 Pt Yb0.95'
_chemical_formula_sum            'In2 Pt Yb0.95'
_chemical_formula_weight         589.12
_chemical_name_systematic
;
 Yb0.95PtIn2
;
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.34100(10)
_cell_length_b                   10.3230(2)
_cell_length_c                   7.85100(19)
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.8591
_cell_measurement_theta_min      3.94
_cell_volume                     351.820(14)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4962
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0508927
_diffrn_orient_matrix_UB_12      0.0648343
_diffrn_orient_matrix_UB_13      0.0102006
_diffrn_orient_matrix_UB_21      -0.1000234
_diffrn_orient_matrix_UB_22      0.0074273
_diffrn_orient_matrix_UB_23      0.0708002
_diffrn_orient_matrix_UB_31      0.1187101
_diffrn_orient_matrix_UB_32      -0.0214866
_diffrn_orient_matrix_UB_33      0.0552314
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5693
_diffrn_reflns_theta_full        36.31
_diffrn_reflns_theta_max         36.31
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    77.32
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_correction_T_min  0.018
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
        (compiled Aug 27 2010,11:50:40)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    11.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.1339
_exptl_crystal_size_mid          0.0901
_exptl_crystal_size_min          0.0527
_refine_diff_density_max         2.771
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.437
_refine_ls_extinction_coef       0.0066(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   1.146
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+3.3797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                478
_reflns_number_total             497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-308.cif
_cod_data_source_block           exp_2308
_cod_database_code               1562760