New Quasicrystal Approximant in the Sc‒Pd System: From Topological Data Mining to the Bench
Solokha, Pavlo; Eremin, Roman A.; Leisegang, Tilmann; Proserpio, Davide M.; Akhmetshina, Tatiana; Gurskaya, Albina; Saccone, Adriana; De Negri, Serena; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b03767

data_4003469
_publ_section_title
;
 New Quasicrystal Approximant in the Sc--Pd System: From Topological Data
 Mining to the Bench
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b03767
_journal_year                    2020
_chemical_formula_moiety         'Pd14.52 Sc36.98, 1(Pd), 18(Sc)'
_chemical_formula_sum            'Pd15.52 Sc54.98'
_chemical_formula_weight         4122.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2722(7)
_cell_length_b                   14.3714(7)
_cell_length_c                   14.7878(7)
_cell_measurement_reflns_used    2550
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.795
_cell_measurement_theta_min      1.976
_cell_volume                     3033.1(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\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  0.0320
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36639
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.795
_diffrn_reflns_theta_min         1.976
_exptl_absorpt_coefficient_mu    10.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'metallic luster'
_exptl_crystal_density_diffrn    4.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.7463
_exptl_transmission_factor_min   0.6107
_refine_diff_density_max         1.578
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.229
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+22.1197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2550
_reflns_number_total             2796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b03767_si_005.cif
_cod_data_source_block           shelx_CSD-1874073
_cod_database_code               4003469
_shelx_res_checksum              91482
_shelx_hkl_checksum              21743