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_7044806
_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 Ca13.82 Er0.17 Mn'
_chemical_formula_weight         2937.10
_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                   17.0353(13)
_cell_length_b                   17.0353(13)
_cell_length_c                   22.4637(17)
_cell_measurement_reflns_used    2826
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      3.38
_cell_volume                     6519.0(9)
_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  0.0989
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19189
_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         29.679
_diffrn_reflns_theta_min         2.391
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    62.129
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_correction_T_min  0.1641
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.985
_exptl_crystal_description       block
_exptl_crystal_F_000             9811
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.310
_refine_diff_density_min         -3.013
_refine_diff_density_rms         0.530
_refine_ls_extinction_coef       0.000023(4)
_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   0.979
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1946
_reflns_number_total             2315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03715e2.cif
_cod_data_source_block           shelx_CCDC6
_cod_original_cell_volume        6519.0(11)
_cod_database_code               7044806
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.026
_shelx_estimated_absorpt_t_max   0.063
_shelx_res_checksum              9772