Ce~20~Mg~19~Zn~81~: a new structure type with a giant cubic cell
Pavlyuk, Volodymyr; Solokha, Pavlo; Zelinska, Oksana; Paul-Boncour, Valerie; Nowik-Zajac, Anna; Acta Crystallographica Section C 64 (2008) i50–i52; doi:10.1107/S0108270108015862

data_2016696
_publ_section_title
;
 Ce~20~Mg~19~Zn~81~: a new structure type with a giant cubic cell
;
_journal_coeditor_code           SQ3145
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i50
_journal_page_last               i52
_journal_paper_doi               10.1107/S0108270108015862
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Ce20 Mg19 Zn81'
_chemical_formula_moiety         'Ce20 Zn81 , 19Mg'
_chemical_formula_sum            'Ce20 Mg19 Zn81'
_chemical_formula_weight         8559.26
_chemical_name_common
'Icosa Cerium nonadeca Magnesium henoctaconta Zinc'
_chemical_name_systematic
;
Icosacerium nonadecamagnesium henoctacontazinc
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1979(8)
_cell_length_b                   21.1979(8)
_cell_length_c                   21.1979(8)
_cell_measurement_reflns_used    544
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      3.84
_cell_volume                     9525.3(6)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       3
_diffrn_reflns_number            1009
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.387
_exptl_absorpt_correction_T_max  0.122
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    5.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             15272
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.893
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_coef       0.000081(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0544P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                388
_reflns_number_total             544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3145.cif
_cod_data_source_block           I
_cod_database_code               2016696
_cod_database_fobs_code          2016696