Crystal chemistry and magnetic properties of the solid solutions Ca14−xRExMnBi11 (RE = La‒Nd, Sm, and Gd‒Ho; x ≈ 0.6‒0.8)
Ovchinnikov, Alexander; Prakash, Jai; Bobev, Svilen; Dalton Transactions  (2017) –; doi:10.1039/C7DT03715E

data_7044805
_publ_section_title
;
 Crystal chemistry and magnetic properties of the solid solutions
 Ca14&#x2212;xRExMnBi11 (RE = La--Nd, Sm, and Gd--Ho; x &#x2248; 0.6--0.8)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03715E
_journal_year                    2017
_chemical_formula_sum            'Bi11 Ca13.36 Mn Nd0.64'
_chemical_formula_weight         2981.24
_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
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0378(11)
_cell_length_b                   17.0378(11)
_cell_length_c                   22.5400(15)
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      3.38
_cell_volume                     6543.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.561
_diffrn_reflns_theta_min         2.391
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    62.375
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.1190
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.053
_exptl_crystal_description       block
_exptl_crystal_F_000             9948
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         3.819
_refine_diff_density_min         -4.713
_refine_diff_density_rms         0.613
_refine_ls_extinction_coef       0.000011(3)
_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   1.016
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2063
_reflns_number_total             2522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03715e2.cif
_cod_data_source_block           shelx_CCDC5
_cod_original_cell_volume        6543.1(10)
_cod_database_code               7044805
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.038
_shelx_estimated_absorpt_t_max   0.071
_shelx_res_checksum              69705