La3.65Mg30Sb1.07 as a disordered derivative of Th2Ni17-type structure
Nytka, Vitalii; Kordan, Vasyl; Pavlyuk, Volodymyr; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 1147–1149; doi:10.1515/ncrs-2022-0411

data_8107319
_publ_section_title
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 La3.65Mg30Sb1.07 as a disordered derivative of Th2Ni17-type structure
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_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1147
_journal_page_last               1149
_journal_paper_doi               10.1515/ncrs-2022-0411
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         '0.001(Sb4), 0.122(La), 0.03(Sb), Mg'
_chemical_formula_sum            'La0.12 Mg Sb0.04'
_chemical_formula_weight         45.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            30
_cell_length_a                   10.3895(2)
_cell_length_b                   10.3895(2)
_cell_length_c                   10.2547(3)
_cell_measurement_reflns_used    339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.264
_cell_volume                     958.61(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5875
_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         26.357
_diffrn_reflns_theta_min         2.264
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.215
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_description       plate
_exptl_crystal_F_000             622.6
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0010(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   1.241
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0166
_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^)+(0.0188P)^2^+1.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0484
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                339
_reflns_number_total             407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0411_suppl.cif
_cod_data_source_block           La2Mg17-xSbx
_cod_original_cell_volume        958.61(5)
_cod_database_code               8107319
_publcif_info_exptl_table_max_cols 4
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_publcif_funding_html
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