Crystal structure of discandium triruthenium tetrasilicide, Sc2Ru3Si4
Ibuka, Soshi; Matsushita, Yoshitaka; Imai, Motoharu; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 1199–1200; doi:10.1515/ncrs-2019-0324

data_8105977
_publ_section_title
;
 Crystal structure of discandium triruthenium tetrasilicide, Sc2Ru3Si4
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1199
_journal_page_last               1200
_journal_paper_doi               10.1515/ncrs-2019-0324
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'Ru3 Sc2 Si4'
_chemical_formula_sum            'Ru3 Sc2 Si4'
_chemical_formula_weight         505.49
_chemical_name_structure_type    Hf2Ru3Si4
_chemical_name_systematic        'Discandium triruthenium tetrasilicide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 127.7710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0663(5)
_cell_length_b                   5.27810(10)
_cell_length_c                   13.3458(4)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.28
_cell_measurement_theta_min      2.70
_cell_volume                     1061.63(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_molecular_graphics    'Diamond 4.5.3 (Crystal Impact, 2018) [9]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [8]'
_computing_structure_solution    'SHELXT (Sheldrick, 2014) [7]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13813
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.266
_diffrn_reflns_theta_min         3.071
_exptl_absorpt_coefficient_mu    11.514
_exptl_absorpt_correction_T_max  0.2389
_exptl_absorpt_correction_T_min  0.1330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.325
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.856
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.420
_refine_ls_extinction_coef       0.00110(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018) [8]'
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0092P)^2^+1.2444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4439
_reflns_number_total             4518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0324_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1061.62(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8105977
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.161
_shelx_estimated_absorpt_t_max   0.739