La~4.27~Mg~2.89~Zn~30~, a new structure type with strong positional disorder
Pavlyuk, Volodymyr; Rozycka-Sokolowska, Ewa; Marciniak, Bernard; Acta Crystallographica Section C 67 (2011) i13–i16; doi:10.1107/S0108270111002137

data_2018008
_publ_section_title
;
 La~4.27~Mg~2.89~Zn~30~, a new structure type with strong positional
 disorder
;
_journal_coeditor_code           FN3072
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i13
_journal_page_last               i16
_journal_paper_doi               10.1107/S0108270111002137
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'La4.27 Mg2.89 Zn30'
_chemical_formula_moiety         'La4.27 Zn30, 0.14(Mg4), 2.33(Mg)'
_chemical_formula_sum            'La4.27 Mg2.89 Zn30'
_chemical_formula_weight         2625.71
_chemical_name_systematic
;
Ternary tetralanthanum trimagnesium tricontazinc
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.4415(4)
_cell_length_b                   9.4415(4)
_cell_length_c                   9.1937(8)
_cell_measurement_reflns_used    262
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.49
_cell_volume                     709.75(7)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0109
_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       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3083
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.099
_exptl_absorpt_correction_T_max  0.198
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    6.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             1179.9
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0132
_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^)+(0.0212P)^2^+0.6192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                299
_reflns_number_total             342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3072.cif
_cod_data_source_block           I
_cod_original_formula_sum        La4.27Mg2.89Zn30
_cod_database_code               2018008
_cod_database_fobs_code          2018008