Crystal structures of five compounds in the aluminium-ruthenium-silicon system.
Kitahara, Koichi; Takakura, Hiroyuki; Iwasaki, Yutaka; Kimura, Kaoru; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 946–951; doi:10.1107/S2056989023008393

data_2312358
_publ_section_title
;
 Crystal structures of five compounds in the aluminium-ruthenium-silicon
 system.
;
_journal_coeditor_code           WM5690
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              946
_journal_page_last               951
_journal_paper_doi               10.1107/S2056989023008393
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '\\sim Ru16 (Al0.78 Si0.22)47'
_chemical_formula_moiety         'Al36.29 Ru16.10 Si10.46'
_chemical_formula_sum            'Al36.29 Ru16.1 Si10.46'
_chemical_formula_weight         2900.59
_chemical_name_systematic
;
Hexatriacontaaluminium hexadecaruthenium decasilicon
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6217(2)
_cell_length_b                   23.4434(6)
_cell_length_c                   20.6877(6)
_cell_measurement_reflns_used    5906
_cell_measurement_temperature    300.7(2)
_cell_measurement_theta_max      30.8000
_cell_measurement_theta_min      2.6140
_cell_volume                     3696.45(17)
_computing_cell_refinement
;
CrysAlis PRO (Matsumoto <i>et al.</i>, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Matsumoto <i>et al.</i>, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Matsumoto <i>et al.</i>, 2021)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300.7(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.688
_diffrn_reflns_theta_min         1.737
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.594
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Matsumoto <i>et al.</i>, 2021)
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_density_diffrn    5.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5237.80
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.690
_refine_ls_extinction_coef       0.000036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+1.7856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0316
_reflns_number_gt                2280
_reflns_number_total             2616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5690sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3696.46(19)
_cod_original_formula_sum        'Al36.29 Ru16.10 Si10.46'
_cod_database_code               2312358
_shelx_hkl_checksum              18465
_shelx_res_checksum              7027
_cod_database_fobs_code 2312358