Crystal growth and magnetic properties of Ln-Mn-Al (Ln=Gd, Yb) compounds of the CaCr2Al10 and ThMn12 structure types
Fulfer, Bradford W.; Haldolaarachchige, Neel; Young, David P.; Chan, Julia Y.; Journal of Solid State Chemistry 194 (2012) 143–150; doi:10.1016/j.jssc.2012.05.002

data_1562923
_publ_section_title
;
 Crystal growth and magnetic properties of Ln-Mn-Al (Ln=Gd, Yb) compounds
 of the CaCr2Al10 and ThMn12 structure types
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              143
_journal_page_last               150
_journal_paper_doi               10.1016/j.jssc.2012.05.002
_journal_volume                  194
_journal_year                    2012
_chemical_formula_sum            'Al9.79 Gd Mn2.21'
_chemical_formula_weight         542.73
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7730(10)
_cell_length_b                   12.7730(10)
_cell_length_c                   5.1280(10)
_cell_measurement_reflns_used    1212
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.999
_cell_measurement_theta_min      0.679
_cell_volume                     836.63(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_method       CCD
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2027
_diffrn_reflns_theta_full        30.96
_diffrn_reflns_theta_max         30.96
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    12.053
_exptl_absorpt_correction_T_max  0.7946
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_density_diffrn    4.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       0.0156(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   1.070
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0379P)^2^+0.0598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                590
_reflns_number_total             751
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            JSSC-2012-194-143.cif
_cod_data_source_block           bwf23
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1562923