Single crystal growth and magnetic properties of the mixed valent Yb containing Zintl phase, Yb14MgSb11
Kunz Wille, Elizabeth L.; Jo, Na Hyun; Fettinger, James C.; Canfield, Paul; Kauzlarich, Susan M.; Chemical Communications  (2018) –; doi:10.1039/C8CC05471A

data_7122505
_publ_section_title
;
 Single crystal growth and magnetic properties of the mixed valent Yb
 containing Zintl phase, Yb14MgSb11
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC05471A
_journal_year                    2018
_chemical_formula_sum            'Mg Sb11 Yb13.82'
_chemical_formula_weight         3754.97
_chemical_name_systematic        'ytterbium magnesium antimonide'
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-12 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5530(7)
_cell_length_b                   16.5530(7)
_cell_length_c                   22.1368(10)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      2.46
_cell_volume                     6065.5(5)
_computing_cell_refinement       'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_data_collection       'APEX2. Ver. 2014.11-0.  (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         2.461
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    51.732
_exptl_absorpt_correction_T_max  0.0541
_exptl_absorpt_correction_T_min  0.0122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5(Krause et al., 2015)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.224
_exptl_crystal_description       block
_exptl_crystal_F_000             12323
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.102
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.348
_refine_ls_extinction_coef       0.0000378(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+239.0132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2507
_reflns_number_total             2534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05471a2.cif
_cod_data_source_block           xtal
_cod_original_cell_volume        6065.5(6)
_cod_database_code               7122505
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70228