A new ternary aluminide, CePt~3~Al~5~
Tursina, Anna I.; Bukhan'ko, Natalia G.; Gribanov, Alexandr V.; Shchelkunov, Viktor A.; Nelyubina, Yuliya V.; Acta Crystallographica Section E 61 (2005) i285–i286; doi:10.1107/S1600536805038122

data_2207461
_publ_section_title
;
 A new ternary aluminide, CePt~3~Al~5~
;
_journal_coeditor_code           BT6790
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i285
_journal_page_last               i286
_journal_paper_doi               10.1107/S1600536805038122
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ce1 Pt3 Al5'
_chemical_formula_moiety         'Al5 Ce Pt3'
_chemical_formula_sum            'Al5 Ce Pt3'
_chemical_formula_weight         860.29
_chemical_name_common            'cerium triplatinum pentaaluminium'
_chemical_name_systematic
;
cerium triplatinum pentaaluminium
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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                   20.651(4)
_cell_length_b                   4.1381(8)
_cell_length_c                   7.2842(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      15.5
_cell_volume                     622.5(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1998) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2062
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    74.955
_exptl_absorpt_correction_T_max  0.073
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    9.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.035
_refine_diff_density_max         3.950
_refine_diff_density_min         -5.874
_refine_ls_extinction_coef       0.00169(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0516P)^2^+2.6515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                1041
_reflns_number_total             1259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6790.cif
_cod_data_source_block           I
_cod_database_code               2207461
_cod_database_fobs_code          2207461