Structure and physical properties of single crystal PrCr2Al20 and CeM2Al20 (M=V, Cr): A comparison of compounds adopting the CeCr2Al20 structure type
Kangas, Michael J.; Schmitt, Devin C.; Sakai, Akito; Nakatsuji, Satoru; Chan, Julia Y.; Journal of Solid State Chemistry 196 (2012) 274–281; doi:10.1016/j.jssc.2012.06.035

data_1562867
_publ_section_title
;
 Structure and physical properties of single crystal PrCr2Al20 and
 CeM2Al20 (M=V, Cr): A comparison of compounds adopting the CeCr2Al20
 structure type
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              274
_journal_page_last               281
_journal_paper_doi               10.1016/j.jssc.2012.06.035
_journal_volume                  196
_journal_year                    2012
_chemical_formula_moiety         'Al20 La V2'
_chemical_formula_sum            'Al20 La V2'
_chemical_formula_weight         780.39
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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            8
_cell_length_a                   14.623(5)
_cell_length_b                   14.623(5)
_cell_length_c                   14.623(5)
_cell_measurement_reflns_used    344
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3126.9(19)
_computing_cell_refinement       'Denzo and HKL scalepack'
_computing_data_collection       'Collect (Nonius 1999)'
_computing_data_reduction        'Denzo and HKL scalepack'
_computing_molecular_graphics    crystalmaker
_computing_publication_material  publcif
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Direct Methods, SIR 97)'
_diffrn_ambient_temperature      293(1)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            654
_diffrn_reflns_theta_full        29.87
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    4.958
_exptl_absorpt_correction_T_max  0.7896
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL scalepack'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    3.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0368
_reflns_number_gt                234
_reflns_number_total             252
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            JSSC-2012-196-274.cif
_cod_data_source_block           LaV2Al20
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      ' F d -3 m'
_cod_database_code               1562867