Atomic structure solution of the complex quasicrystal approximant Al~77~Rh~15~Ru~8~ from electron diffraction data
Samuha, Shmuel; Mugnaioli, Enrico; Grushko, Benjamin; Kolb, Ute; Meshi, Louisa; Acta Crystallographica Section B 70 (2014) 999–1005; doi:10.1107/S2052520614022033

data_2105987
_publ_section_title
;
 Atomic structure solution of the complex quasicrystal approximant
 Al~77~Rh~15~Ru~8~ from electron diffraction data
;
_journal_coeditor_code           WF5113
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              999
_journal_page_last               1005
_journal_paper_doi               10.1107/S2052520614022033
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'Al46 Ru14'
_chemical_formula_weight         2656.11
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2a 2ab'
_symmetry_space_group_name_H-M   'P b m a'
_atom_type_scat_source           'L.-M. Peng, Micron 1999, 30, 625-648'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.40(5)
_cell_length_b                   16.20(4)
_cell_length_c                   20.00(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7582(3)
_computing_cell_refinement       ADT3D
_computing_data_collection       'ADT module'
_computing_data_reduction        'own developed routines'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'MDM inplemented in SIR2014'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.541
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'FEI Tecnai F30 ST'
_diffrn_measurement_method       'electron precession and ADT'
_diffrn_radiation_wavelength     0.0197
_diffrn_reflns_theta_full        0.677
_diffrn_reflns_theta_max         0.564
_diffrn_reflns_theta_min         0.037
_exptl_absorpt_coefficient_mu    0.016
_exptl_crystal_density_diffrn    4.654
_exptl_crystal_description       nanocrystal
_exptl_crystal_F_000             3233
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.108
_refine_ls_R_factor_all          0.3270
_refine_ls_R_factor_gt           0.3215
_refine_ls_shift/su_max          0.217
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6269
_refine_ls_wR_factor_ref         0.6338
_reflns_number_gt                3433
_reflns_number_total             3851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wf5113sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        758E1(3)
_cod_database_code               2105987
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