Synthesis and structure determination of Ce~6~Cd~23~Te: a new chalcogen-containing member of the <i>RE</i>~6~Cd~23~T family (<i>RE</i> is a rare-earth metal and T is a late group 14, 15 and 16 element)
Desroches, Griffen; Bobev, Svilen; Acta Crystallographica Section C 73 (2017) 121–125; doi:10.1107/S2053229617001243

data_2020731
_publ_section_title
;
 Synthesis and structure determination of Ce~6~Cd~23~Te: a new
 chalcogen-containing member of the <i>RE</i>~6~Cd~23~T family (<i>RE</i>
 is a rare-earth metal and T is a late group 14, 15 and 16 element)
;
_journal_coeditor_code           FN3229
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              121
_journal_page_last               125
_journal_paper_doi               10.1107/S2053229617001243
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Ce6 Cd23 Te'
_chemical_formula_moiety         'Cd23 Ce6 Te'
_chemical_formula_sum            'Cd23 Ce6 Te'
_chemical_formula_weight         3553.52
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1632(4)
_cell_length_b                   14.1632(4)
_cell_length_c                   14.1632(4)
_cell_measurement_reflns_used    787
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      6.44
_cell_volume                     2841.08(14)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2478
_diffrn_reflns_theta_full        33.15
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         6.28
_exptl_absorpt_coefficient_mu    27.159
_exptl_absorpt_correction_T_max  0.4499
_exptl_absorpt_correction_T_min  0.2972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.188
_refine_ls_extinction_coef       0.000095(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXTL (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+11.5663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                304
_reflns_number_total             322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fn3229sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2841.09(14)
_cod_database_code               2020731
_cod_database_fobs_code 2020731