Influence of the La/M Network on Magnetic Properties of Mn4Tetrahedra in Intermetallic Compounds La21−δMn8M7C12(M = Ge, Sn, Sb, Te, Bi)
Zaikina, Julia V.; Schellenberg, Inga; Benbow, Evan M.; Pöttgen, Rainer; Latturner, Susan E.; Chemistry of Materials 23 (2011) 1768–; doi:10.1021/cm1028595

data_4000721
_publ_section_title
;
 Influence of the La/M Network on Magnetic Properties of Mn4Tetrahedra in
 Intermetallic Compounds La21&#x2212;\dMn8M7C12(M = Ge, Sn, Sb, Te, Bi)
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1768
_journal_paper_doi               10.1021/cm1028595
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'La21 Mn8 Bi7 C12'
_chemical_formula_sum            'C12 Bi7 La21 Mn8'
_chemical_formula_weight         4963.61
_chemical_name_common            'lanthanum-bismuth-manganese carbide'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-02-22
_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                   16.6072(5)
_cell_length_b                   16.6072(5)
_cell_length_c                   16.6072(5)
_cell_measurement_reflns_used    2060
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      81.788
_cell_measurement_theta_min      8.502
_cell_volume                     4580.3(2)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and  \w 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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11166
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    47.971
_exptl_absorpt_correction_T_max  0.5744
_exptl_absorpt_correction_T_min  0.1465
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    7.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             8200
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.0000290(19)
_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   1.243
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0037P)^2^+105.1632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                527
_reflns_number_total             566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1028595_si_002.cif
_cod_data_source_block           LA21Mn8Bi7C12_CSD_422154
_cod_database_code               4000721