#------------------------------------------------------------------------------
#$Date: 2023-11-28 09:31:58 +0200 (Tue, 28 Nov 2023) $
#$Revision: 287825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312362
loop_
_publ_author_name
'Kitahara, Koichi'
'Takakura, Hiroyuki'
'Iwasaki, Yutaka'
'Kimura, Kaoru'
_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 Ru2 (Al0.46 Si0.54)9'
_chemical_formula_moiety 'Al4.09 Ru2 Si4.91'
_chemical_formula_sum 'Al4.09 Ru2 Si4.91'
_chemical_formula_weight 450.41
_chemical_name_systematic
;
Tetraaluminium diruthenium pentasilicon
;
_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
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.63058(14)
_cell_length_b 8.79888(15)
_cell_length_c 17.4620(3)
_cell_measurement_reflns_used 11544
_cell_measurement_temperature 300.7(2)
_cell_measurement_theta_max 30.7110
_cell_measurement_theta_min 2.3200
_cell_volume 1326.05(4)
_computing_cell_refinement
;
CrysAlis PRO (Matsumoto et al., 2021)
;
_computing_data_collection
;
CrysAlis PRO (Matsumoto et al., 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Matsumoto et al., 2021)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (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 0.911
_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 0.0155
_diffrn_reflns_av_unetI/netI 0.0053
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 17672
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.754
_diffrn_reflns_theta_min 2.333
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 5.875
_exptl_absorpt_correction_T_max 0.868
_exptl_absorpt_correction_T_min 0.826
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Matsumoto et al., 2021)
;
_exptl_crystal_colour 'metallic light silver'
_exptl_crystal_density_diffrn 4.512
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description irregular
_exptl_crystal_F_000 1664.17
_exptl_crystal_size_max 0.047
_exptl_crystal_size_mid 0.040
_exptl_crystal_size_min 0.037
_refine_diff_density_max 0.372
_refine_diff_density_min -0.417
_refine_ls_extinction_coef 0.00053(3)
_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 1.311
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 61
_refine_ls_number_reflns 1029
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.311
_refine_ls_R_factor_all 0.0111
_refine_ls_R_factor_gt 0.0105
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+0.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0268
_refine_ls_wR_factor_ref 0.0270
_reflns_number_gt 1001
_reflns_number_total 1029
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5690sup1.cif
_cod_data_source_block V
_cod_database_code 2312362
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
0 0 2 223.84 1.76
0 0 -2 216.44 2.22
0 0 2 231.83 2.32
0 0 3 0.41 0.10
0 0 3 -0.07 0.14
0 0 3 -0.23 0.18
0 0 3 -0.12 0.21
0 0 -3 0.08 0.18
0 0 -4 5611.14 15.89
0 0 4 5591.26 15.98
0 0 4 5510.97 16.42
0 0 5 0.21 0.30
0 0 5 0.40 0.18
0 0 5 0.58 0.17
0 0 -5 0.35 0.16
0 0 -5 0.48 0.17
0 0 5 0.50 0.17
0 0 -5 0.56 0.33
0 0 5 0.38 0.35
0 0 6 176.16 3.37
0 0 6 164.55 2.63
0 0 6 165.65 3.39
0 0 -6 170.84 2.13
0 0 6 165.45 2.02
0 0 6 168.54 3.51
0 0 7 0.07 0.24
0 0 7 -0.15 0.27
0 0 7 0.73 0.29
0 0 -7 0.62 0.20
0 0 7 0.17 0.17
0 0 7 -0.32 0.28
0 0 8 194.29 4.11
0 0 8 185.62 4.19
0 0 8 189.91 3.23
0 0 8 186.99 4.01
0 0 -8 206.69 2.70
0 0 8 185.54 2.45
0 0 8 191.83 4.32
0 0 9 -0.08 0.36
0 0 9 -0.23 0.38
0 0 9 0.64 0.38
0 0 9 0.30 0.32
0 0 9 0.22 0.18
0 0 9 -0.53 0.33
0 0 10 8.05 0.97
0 0 10 10.18 0.84
0 0 10 9.99 1.11
0 0 10 10.65 1.18
0 0 10 11.36 1.16
0 0 10 11.96 0.69
0 0 10 10.76 1.21
0 0 11 0.99 0.56
0 0 11 0.34 0.31
0 0 11 1.55 0.53
0 0 11 0.80 0.48
0 0 11 1.21 0.52
0 0 11 1.10 0.53
0 0 12 376.01 7.14
0 0 12 381.38 7.27
0 0 12 385.56 5.52
0 0 12 375.82 7.06
0 0 12 384.48 7.55
0 0 12 387.84 4.02
0 0 12 390.57 7.59
0 0 13 36.48 2.81
0 0 13 30.89 2.47
0 0 13 38.00 2.72
0 0 13 27.25 1.80
0 0 13 33.91 2.59
0 0 13 33.57 2.67
0 0 13 24.30 1.10
0 0 13 41.06 2.86
0 0 14 6814.09 33.91
0 0 14 6833.23 32.77
0 0 14 6927.71 33.12
0 0 14 6949.59 24.97
0 0 14 6808.77 32.78
0 0 14 6977.33 34.78
0 0 14 6900.33 17.27
0 0 14 6833.18 34.26
0 0 15 4.45 1.19
0 0 15 4.92 1.24
0 0 15 3.55 1.04
0 0 15 6.11 0.97
0 0 15 3.32 1.00
0 0 15 3.61 1.05
0 0 15 4.30 0.50
0 0 15 6.09 1.37
0 0 16 524.13 9.85
0 0 16 524.78 7.29
0 0 16 500.80 9.31
0 0 16 539.00 9.78
0 0 16 524.61 10.35
0 0 16 526.29 10.14
0 0 16 547.35 10.40
0 0 16 540.00 4.71
0 0 17 45.44 3.15
0 0 17 46.09 2.46
0 0 17 49.33 3.31
0 0 17 50.70 3.52
0 0 17 55.47 3.94
0 0 17 49.08 3.51
0 0 17 62.63 4.00
0 0 18 3928.74 27.90
0 0 18 3950.49 29.93
0 0 18 3885.54 20.68
0 0 18 3900.95 27.96
0 0 18 3872.60 29.17
0 0 19 1.07 0.49
0 0 19 2.48 0.69
0 0 19 2.14 1.08
0 0 19 0.94 0.94
0 0 20 19.19 2.07
0 0 20 22.26 1.70
0 0 20 20.71 2.36
0 0 20 22.01 2.55
0 0 20 18.27 2.06
0 0 21 16.24 2.19
0 0 21 21.36 2.86
0 0 21 22.41 2.77
0 0 21 17.33 1.81
0 0 21 25.28 2.74
0 0 22 985.48 15.47
0 0 22 975.22 16.48
0 0 22 987.98 16.39
0 0 22 973.22 11.88
0 0 23 3.52 0.90
0 -2 0 55.97 1.30
0 -2 0 53.72 1.51
0 2 0 50.38 1.48
0 -2 -1 2303.27 9.34
0 -2 -1 2231.60 8.75
0 -2 -1 2256.01 10.07
0 2 1 2256.33 10.19
0 -2 1 2380.78 9.61
0 -2 -2 19.32 0.89
0 -2 -2 22.04 0.99
0 -2 -2 20.09 0.96
0 2 2 21.32 0.99
0 -2 2 21.76 0.63
0 2 -2 19.81 0.63
0 2 2 21.70 1.05
0 2 -2 21.57 0.98
0 -2 2 21.82 0.90
0 2 3 3340.05 11.99
0 -2 -3 3137.65 11.99
0 -2 -3 3271.74 13.03
0 -2 -3 3401.01 13.23
0 2 3 3217.83 13.08
0 -2 3 3177.86 11.67
0 2 -3 3221.44 10.05
0 2 -3 3310.04 13.76
0 2 3 3213.26 12.87
0 -2 3 3371.77 10.59
0 2 -3 3279.34 13.57
0 2 4 12.19 0.80
0 -2 -4 9.49 0.74
0 -2 -4 12.37 0.92
0 -2 -4 11.51 0.87
0 2 4 11.47 0.91
0 -2 4 12.02 0.71
0 2 -4 11.83 0.69
0 -2 4 12.02 0.76
0 2 -4 11.21 0.91
0 2 4 12.00 0.86
0 -2 4 10.72 0.93
0 2 -4 13.22 1.01
0 -2 4 11.63 0.65
0 2 5 120.47 2.55
0 -2 -5 128.14 3.03
0 2 5 97.06 2.72
0 -2 -5 113.75 2.80
0 2 5 123.44 2.84
0 -2 5 121.97 2.47
0 2 -5 118.08 2.41
0 -2 5 121.83 2.46
0 2 5 120.17 2.64
0 -2 5 113.36 3.03
0 2 -5 106.41 2.84
0 2 -5 120.64 3.09
0 -2 5 121.65 1.93
0 -2 -5 121.77 1.83
0 2 6 111.29 1.91
0 2 -6 114.28 1.93
0 2 6 107.89 2.53
0 2 6 109.50 3.05
0 -2 -6 109.06 3.00
0 2 6 112.30 2.85
0 -2 6 112.21 2.45
0 -2 6 105.63 2.50
0 2 -6 108.26 2.49
0 2 6 102.24 2.53
0 -2 6 107.40 3.08
0 -2 -6 117.43 2.71
0 2 -6 109.92 3.12
0 -2 -6 106.64 1.60
0 2 7 9267.65 24.73
0 2 7 9397.53 30.39
0 2 7 9211.44 26.77
0 -2 7 9583.59 25.88
0 -2 -7 9287.46 24.88
0 -2 7 9310.72 30.08
0 2 -7 9076.06 30.26
0 -2 7 9259.26 22.05
0 -2 -7 9482.11 13.72
0 -2 8 47.00 2.23
0 2 8 46.03 1.20
0 2 -8 43.47 1.15
0 2 8 43.37 1.78
0 2 8 48.23 2.30
0 2 -8 42.53 2.16
0 2 8 44.51 1.97
0 -2 8 43.97 0.97
0 -2 8 47.16 1.71
0 -2 8 43.90 1.91
0 -2 8 42.80 2.21
0 2 8 44.38 1.75
0 -2 -8 43.43 1.78
0 2 -8 44.97 2.29
0 -2 -8 43.21 0.81
0 -2 8 42.38 2.22
0 -2 8 44.55 1.60
0 -2 9 82.88 3.06
0 2 -9 82.37 1.55
0 2 9 84.31 1.57
0 2 9 82.38 2.54
0 2 9 85.09 3.21
0 2 -9 81.45 3.13
0 -2 9 82.62 1.50
0 2 9 79.49 2.71
0 -2 -9 84.20 1.18
0 -2 9 84.04 2.35
0 -2 9 81.34 2.73
0 2 9 79.27 2.43
0 -2 9 81.99 3.19
0 -2 -9 83.32 2.52
0 -2 9 79.41 3.30
0 -2 9 78.98 2.13
0 2 10 0.54 0.15
0 2 -10 0.48 0.16
0 -2 10 0.90 0.68
0 2 10 0.38 0.36
0 2 -10 0.55 0.54
0 2 10 0.36 0.30
0 -2 10 0.48 0.19
0 -2 -10 0.59 0.23
0 2 10 -0.05 0.37
0 -2 10 0.58 0.33
0 2 10 0.30 0.33
0 -2 10 0.33 0.16
0 -2 -10 0.58 0.13
0 -2 10 0.78 0.34
0 -2 10 0.64 0.41
0 -2 -10 0.73 0.34
0 -2 10 -0.10 0.35
0 -2 10 0.35 0.15
0 2 10 0.63 0.34
0 -2 10 0.16 0.57
0 -2 11 2838.37 19.41
0 2 11 2848.41 8.38
0 2 -11 2846.27 8.41
0 2 11 2730.16 15.82
0 -2 -11 2808.69 9.12
0 -2 11 2867.33 9.21
0 2 11 2817.87 20.25
0 2 11 2942.97 19.63
0 2 -11 2885.89 20.00
0 -2 11 2826.71 10.51
0 2 11 2846.70 17.05
0 -2 11 2851.99 17.90
0 -2 11 2849.62 14.59
0 -2 -11 2865.77 7.16
0 -2 -11 2844.43 14.85
0 -2 11 2775.84 20.15
0 -2 11 2802.07 8.02
0 2 11 2895.17 14.74
0 -2 11 2848.52 21.05
0 2 11 2856.82 18.81
0 -2 11 2873.46 12.88
0 2 12 1.63 0.58
0 -2 12 2.53 0.89
0 2 -12 2.51 0.89
0 -2 12 1.57 0.24
0 -2 -12 1.74 0.25
0 2 12 1.48 0.44
0 2 12 1.94 0.60
0 -2 12 1.08 0.54
0 -2 -12 1.54 0.21
0 -2 12 1.46 0.22
0 2 12 1.82 0.70
0 -2 12 1.23 0.27
0 -2 12 1.21 0.31
0 2 12 0.85 0.45
0 -2 12 1.20 0.51
0 -2 12 2.25 0.49
0 -2 12 1.67 0.22
0 -2 -12 1.42 0.38
0 -2 12 1.53 0.62
0 -2 12 2.43 0.80
0 2 12 2.01 0.70
0 2 12 1.20 0.40
0 2 13 14.92 0.46
0 -2 13 16.99 1.70
0 -2 13 14.95 0.50
0 2 13 14.68 0.45
0 -2 13 16.41 0.52
0 -2 13 14.75 0.48
0 2 13 16.20 1.35
0 2 13 18.61 1.66
0 -2 13 23.99 2.09
0 2 13 17.04 1.73
0 -2 13 15.79 1.46
0 2 13 17.44 1.68
0 2 -13 15.46 1.66
0 -2 13 17.61 0.95
0 2 13 16.06 1.38
0 -2 13 15.45 1.47
0 -2 13 18.87 1.25
0 -2 -13 18.77 1.31
0 -2 13 16.38 1.75
0 2 13 16.58 1.18
0 -2 13 16.32 0.49
0 2 13 16.02 1.58
0 -2 13 15.63 1.73
0 -2 13 14.55 0.47
0 -2 13 15.95 0.98
0 -2 14 16.69 1.77
0 2 14 16.32 1.37
0 -2 14 14.44 1.77
0 2 14 17.98 1.67
0 2 14 17.95 1.83
0 -2 14 18.64 1.65
0 2 14 19.93 1.94
0 2 -14 16.98 1.81
0 -2 14 18.35 1.02
0 2 14 18.86 1.55
0 -2 14 17.96 1.62
0 2 14 16.29 1.77
0 2 14 16.17 1.16
0 -2 14 15.74 1.77
0 -2 -14 16.09 1.21
0 -2 14 17.01 1.86
0 -2 14 16.17 0.98
0 2 14 17.26 1.76
0 -2 15 2105.77 18.90
0 2 15 1997.10 17.97
0 2 15 2091.36 15.73
0 -2 15 2128.12 20.59
0 -2 15 2088.07 17.73
0 2 15 2118.50 20.11
0 2 15 2077.22 19.24
0 2 15 2086.35 16.22
0 -2 15 2046.66 10.98
0 -2 15 2043.53 17.80
0 2 15 2059.93 19.35
0 -2 -15 2131.45 13.78
0 -2 15 2064.06 20.13
0 2 15 2056.69 13.10
0 2 15 2051.37 18.64
0 -2 15 2056.51 20.35
0 -2 15 2136.12 10.97
0 -2 16 96.49 4.23
0 2 16 92.60 4.07
0 2 16 98.32 3.53
0 -2 16 96.36 4.59
0 2 16 100.06 4.51
0 -2 16 94.83 3.91
0 2 16 98.32 3.61
0 -2 16 100.79 2.53
0 2 16 97.78 4.32
0 -2 16 98.91 4.06
0 2 16 98.51 4.37
0 -2 16 98.07 4.53
0 2 16 98.02 2.88
0 -2 16 101.43 2.37
0 -2 16 101.83 4.67
0 2 16 100.92 4.32
0 -2 17 11.56 1.64
0 -2 17 11.24 1.76
0 2 17 10.59 1.52
0 2 17 9.03 1.13
0 -2 17 8.89 1.37
0 2 17 10.72 1.64
0 -2 17 10.47 0.76
0 -2 17 10.15 0.86
0 2 17 11.59 1.60
0 -2 17 10.26 1.33
0 -2 17 10.10 1.73
0 2 17 11.98 1.63
0 2 17 14.10 1.14
0 2 18 5.12 1.30
0 2 18 5.02 1.04
0 -2 18 5.36 1.29
0 -2 18 4.96 1.33
0 2 18 5.06 1.13
0 -2 18 3.92 0.61
0 2 18 4.38 0.87
0 -2 18 3.34 0.96
0 -2 18 5.78 0.83
0 2 18 4.07 1.10
0 -2 18 8.06 1.82
0 2 18 5.28 0.72
0 2 18 6.58 1.41
0 2 19 689.54 12.58
0 -2 19 683.43 11.43
0 2 19 679.40 9.99
0 -2 19 680.72 8.55
0 -2 19 671.33 11.48
0 2 19 686.43 12.47
0 2 19 674.54 12.78
0 -2 19 681.73 13.00
0 2 19 673.09 11.88
0 2 19 683.53 9.95
0 -2 19 697.54 13.31
0 -2 20 11.55 2.12
0 2 20 6.67 1.46
0 2 20 4.86 1.07
0 2 20 9.51 1.94
0 2 20 7.74 2.15
0 -2 20 4.61 1.26
0 2 20 9.92 1.65
0 2 20 4.12 1.23
0 -2 20 8.07 1.71
0 -2 20 7.02 1.03
0 2 21 1617.24 20.12
0 -2 21 1591.77 18.26
0 -2 21 1615.03 20.80
0 -2 21 1623.96 21.35
0 2 21 1634.80 16.05
0 2 21 1618.56 19.55
0 -2 21 1590.65 18.56
0 2 21 1612.19 20.77
0 2 21 1606.11 19.78
0 -2 22 2.67 1.16
0 -2 22 4.03 1.32
0 2 22 3.36 1.11
0 2 22 2.59 1.18
0 -2 23 312.50 8.44
0 2 23 316.65 9.01
0 2 23 321.34 7.33
0 4 0 8606.41 23.36
0 -4 0 8642.22 21.42
0 -4 1 72.49 1.74
0 4 1 69.97 2.21
0 -4 -1 70.66 2.21
0 -4 1 72.17 1.99
0 4 -1 69.92 1.99
0 -4 -1 66.41 2.00
0 -4 1 66.51 2.36
0 -4 -1 69.41 2.51
0 4 -1 70.08 2.19
0 4 1 62.77 2.39
0 -4 -2 391.60 5.31
0 -4 2 417.22 4.76
0 -4 -2 405.52 5.24
0 4 -2 409.24 4.53
0 -4 2 412.90 4.43
0 4 2 397.17 5.56
0 -4 -2 412.04 5.59
0 -4 2 410.65 5.70
0 4 2 406.74 6.06
0 4 -2 408.56 5.50
0 4 -2 410.48 5.67
0 -4 -3 3.52 0.60
0 -4 -3 3.47 0.55
0 4 -3 3.34 0.42
0 -4 3 2.86 0.38
0 -4 3 2.63 0.53
0 -4 -3 2.60 0.51
0 -4 3 3.08 0.50
0 -4 3 3.84 0.63
0 4 -3 2.37 0.50
0 4 3 2.78 0.58
0 -4 3 2.97 0.51
0 -4 -4 1961.30 12.54
0 -4 4 1961.45 12.22
0 -4 -4 1898.17 12.93
0 4 4 1949.57 13.14
0 -4 4 1992.65 8.14
0 -4 -4 1938.85 13.48
0 -4 4 1964.64 12.29
0 4 -4 1954.15 9.68
0 -4 4 1943.33 11.90
0 4 -4 1818.54 13.97
0 4 4 1939.79 13.68
0 -4 -4 2003.51 11.55
0 4 -4 1894.87 13.24
0 -4 4 1979.04 13.56
0 -4 -5 -0.04 0.40
0 -4 -5 -0.46 0.35
0 -4 5 0.16 0.11
0 -4 -5 -0.13 0.23
0 4 -5 0.47 0.26
0 -4 5 -0.31 0.28
0 -4 -5 -0.45 0.30
0 4 5 -0.09 0.10
0 -4 5 -0.25 0.32
0 -4 5 0.90 0.36
0 4 -5 0.36 0.42
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10 0 -13 0.43 0.89
-10 0 -13 0.19 1.04
-10 0 -14 746.57 13.53
10 -2 0 16.50 1.93
10 2 0 13.88 1.77
-10 -2 0 13.51 1.64
-10 2 0 15.35 1.82
-10 2 0 15.77 2.00
10 -2 0 14.52 1.61
-10 2 0 16.44 1.86
-10 -2 0 14.30 1.81
10 2 0 14.27 1.69
10 2 1 264.52 7.81
10 -2 1 264.03 7.49
-10 2 -1 271.95 7.33
-10 -2 1 258.04 7.13
-10 -2 -1 262.66 7.21
-10 2 -1 264.32 7.87
-10 2 1 255.25 7.76
10 -2 1 260.27 6.45
10 -2 -1 264.71 6.57
-10 2 1 257.64 7.31
-10 2 -1 242.12 7.08
10 2 -1 279.43 6.84
10 2 1 264.61 7.24
-10 -2 1 258.98 7.57
10 -2 2 4.11 1.11
10 2 2 4.40 1.14
-10 2 2 4.52 1.11
-10 -2 -2 4.19 1.11
-10 2 -2 5.72 1.29
-10 -2 2 2.89 0.84
-10 2 2 4.38 1.12
10 2 -2 4.21 1.00
-10 -2 2 6.31 1.26
10 2 2 4.26 0.98
10 2 -3 721.37 11.98
10 2 3 751.05 12.18
-10 -2 -3 726.92 12.77
-10 -2 3 732.66 12.65
10 2 3 765.42 13.25
10 2 -3 727.79 12.84
10 -2 3 733.52 12.56
10 -2 -3 724.75 12.35
-10 -2 3 730.55 11.98
-10 -2 -3 729.99 12.20
-10 2 -3 721.65 11.96
-10 2 3 719.84 12.87
-10 2 3 714.88 11.97
-10 2 -3 688.73 11.96
10 2 -3 726.15 11.29
-10 -2 -3 742.48 11.55
-10 -2 -4 1.27 0.65
-10 2 -4 1.45 1.18
10 -2 4 1.01 0.62
10 -2 -4 1.23 0.73
10 2 4 0.90 0.74
10 2 -4 1.06 0.97
-10 2 -4 0.74 0.66
-10 2 4 0.45 0.59
-10 -2 -4 1.27 0.79
-10 2 4 0.80 0.65
-10 -2 4 0.46 0.58
-10 2 -4 0.15 0.50
10 2 -4 0.50 0.58
-10 2 4 1.08 0.57
-10 2 -4 0.32 0.67
-10 -2 4 0.77 0.64
10 2 -4 0.31 0.47
10 2 4 1.23 0.77
-10 -2 -4 0.09 0.56
10 2 -5 60.22 3.47
10 2 5 67.43 3.67
-10 -2 -5 62.28 3.72
-10 -2 5 62.51 3.70
10 2 5 62.80 3.86
10 2 -5 57.50 3.61
10 -2 5 60.42 3.63
10 -2 -5 60.37 3.57
-10 -2 5 68.59 3.69
-10 -2 -5 60.65 3.56
-10 2 -5 57.87 3.39
-10 2 5 58.68 3.68
-10 -2 -5 58.80 3.25
-10 2 -5 61.27 4.11
-10 2 -5 56.39 3.74
-10 2 5 67.80 3.69
-10 2 -5 65.85 3.69
10 2 -5 57.31 3.30
10 2 6 8.01 1.38
-10 -2 -6 7.94 1.39
-10 -2 6 8.30 1.51
10 2 -6 6.99 1.24
-10 -2 -6 8.85 1.38
-10 2 -6 7.69 1.73
10 -2 6 7.43 1.35
10 -2 -6 6.14 1.17
10 2 6 9.44 1.60
10 2 -6 9.13 1.50
10 -2 -6 8.03 1.52
-10 2 -6 5.91 1.39
-10 2 6 4.77 1.09
-10 2 -6 6.22 1.24
-10 -2 -6 8.45 1.35
-10 -2 6 7.47 1.33
-10 2 6 6.69 0.72
10 2 -6 5.45 1.14
-10 2 6 7.50 1.28
-10 2 -6 6.33 1.33
-10 2 7 2180.64 20.91
-10 2 -7 2283.72 21.53
10 2 7 2266.35 22.86
10 2 -7 2156.52 21.90
10 -2 7 2248.56 22.24
10 -2 -7 2183.41 21.03
-10 2 -7 2256.49 21.12
-10 -2 -7 2192.46 21.75
-10 -2 7 2270.83 20.96
10 2 -7 2272.95 21.03
10 2 7 2250.89 20.95
-10 -2 -7 2201.03 22.01
-10 -2 7 2191.62 21.72
10 -2 -7 2285.77 23.51
10 2 -7 2102.59 20.15
-10 2 7 2196.66 22.16
-10 2 7 2218.81 13.89
-10 -2 -7 2259.94 19.81
-10 2 -7 2251.15 24.77
-10 2 -7 2277.56 23.16
-10 2 8 20.68 2.07
-10 2 -8 24.90 2.35
10 2 8 20.58 2.29
10 2 -8 22.90 2.26
10 -2 8 22.29 2.29
10 -2 -8 23.25 2.21
-10 2 -8 22.78 2.20
-10 -2 8 22.12 2.17
10 2 -8 24.11 1.96
10 2 -8 22.41 2.17
10 2 8 22.62 2.21
-10 -2 -8 21.46 2.23
-10 -2 8 24.88 2.41
10 -2 -8 20.40 2.22
10 2 -8 17.82 1.95
-10 2 8 23.08 2.36
-10 2 8 22.74 1.57
-10 2 -8 21.69 2.40
-10 -2 -8 20.93 1.96
-10 2 -8 22.54 2.69
-10 2 9 80.29 4.00
-10 2 -9 80.80 4.12
10 2 -9 82.34 4.03
10 2 9 90.82 4.20
-10 -2 -9 83.89 4.28
-10 -2 9 81.30 4.23
10 2 9 84.68 4.42
10 2 -9 79.44 4.18
10 -2 9 86.96 4.42
10 -2 -9 80.43 4.07
-10 2 -9 79.23 4.02
-10 -2 9 82.52 4.01
10 2 -9 82.71 4.32
-10 2 9 82.86 4.30
10 -2 -9 85.18 4.57
-10 2 9 79.24 3.12
-10 2 -9 85.15 4.46
-10 -2 -9 82.90 3.85
-10 2 -9 87.40 4.94
-10 -2 -10 0.84 0.82
-10 2 -10 0.98 0.98
10 -2 10 1.99 0.89
10 -2 -10 1.34 0.88
10 2 10 0.80 0.62
10 2 -10 0.08 0.72
-10 -2 10 0.69 0.84
10 2 -10 0.81 1.02
-10 2 10 0.08 0.55
-10 2 -10 1.28 0.96
-10 2 -10 -0.18 0.52
10 2 -10 0.48 0.82
-10 2 10 -0.08 0.54
10 2 -10 1.25 0.89
10 2 10 1.50 0.71
-10 -2 -10 0.08 0.58
-10 -2 10 1.24 0.85
10 2 -11 1682.08 17.68
10 2 11 1690.05 17.94
-10 -2 -11 1704.07 18.95
-10 -2 11 1687.94 18.62
10 2 -11 1686.95 18.92
10 -2 11 1758.76 19.81
10 -2 -11 1669.74 18.38
10 2 11 1740.27 19.85
-10 2 11 1664.56 17.97
-10 2 -11 1676.21 18.43
-10 -2 -11 1686.54 17.54
-10 2 -11 1713.63 21.91
10 2 -11 1693.95 18.38
10 2 -11 1664.10 19.87
-10 2 11 1670.09 18.95
10 2 -12 1.05 0.92
-10 2 12 -0.15 0.59
-10 2 12 -0.75 0.64
10 2 -12 1.08 0.91
10 -2 12 1.20 0.83
10 2 12 1.57 0.97
-10 -2 -13 16.81 1.96
10 2 -13 16.78 1.89
-10 2 13 16.75 1.95
-10 -4 0 2639.52 25.01
10 4 0 2552.36 24.70
10 -4 0 2512.18 23.77
-10 4 0 2540.83 16.84
-10 -4 0 2576.77 22.59
-10 4 0 2525.37 22.38
10 4 0 2489.45 21.12
-10 4 0 2562.33 23.07
-10 4 0 2499.04 24.28
-10 4 -1 0.55 0.37
-10 4 1 0.19 0.51
10 -4 1 1.48 0.68
10 4 1 -0.75 0.74
-10 4 -1 0.93 0.72
-10 4 1 1.56 0.91
-10 -4 1 -0.68 0.58
-10 -4 -1 0.08 0.63
10 4 1 -0.07 0.49
10 4 -1 0.36 0.51
-10 4 1 -0.32 0.57
-10 4 -1 1.31 0.71
-10 4 1 -0.24 0.59
-10 4 -1 0.89 0.74
-10 -4 1 -0.94 0.67
-10 -4 2 100.87 4.89
10 4 2 100.30 5.00
-10 4 -2 101.72 3.00
10 -4 2 100.37 4.78
-10 -4 2 100.84 4.52
-10 4 -2 103.50 4.51
-10 -4 -2 104.76 4.63
-10 4 2 98.15 4.50
10 -4 -2 104.39 5.22
10 4 -2 99.18 4.38
-10 4 2 101.38 4.66
-10 4 -2 111.98 5.20
-10 4 2 98.21 4.81
-10 -4 -2 105.74 3.75
-10 -4 -3 7.00 1.03
10 -4 3 5.42 1.25
10 -4 -3 4.57 1.18
10 4 3 5.12 1.15
10 4 -3 6.48 1.33
-10 4 3 7.15 1.42
-10 -4 3 4.39 1.09
-10 -4 -3 6.08 1.34
10 4 -3 4.73 1.10
-10 4 -3 7.45 1.39
-10 4 3 4.72 1.18
-10 4 -3 7.48 1.48
-10 -4 -3 4.50 1.15
-10 -4 3 8.22 1.53
10 4 4 1767.16 20.75
10 -4 4 1811.47 20.13
10 -4 -4 1711.97 19.39
-10 -4 -4 1711.29 18.91
-10 4 -4 1801.75 18.65
-10 -4 4 1753.76 18.13
-10 4 4 1768.18 19.10
10 4 -4 1779.83 20.20
-10 -4 -4 1755.92 14.28
-10 4 4 1749.19 19.99
-10 4 -4 1738.91 23.01
10 4 -4 1732.46 18.70
10 4 5 0.06 0.45
-10 4 -5 0.89 0.78
-10 -4 5 0.07 0.78
-10 4 5 0.89 0.66
10 4 -5 2.08 0.95
-10 4 -6 11.31 1.51
-10 -4 6 12.31 1.54
-10 4 6 8.80 1.53
10 4 -6 11.47 1.76
-10 4 -7 0.89 0.57
10 4 7 1.14 0.63
-10 -4 7 1.60 0.79
10 4 -7 2.11 1.01
-10 -4 8 423.52 8.92
-10 4 -8 413.71 8.87
10 4 -8 407.07 10.04
-10 4 -9 13.79 1.72
-10 -4 9 11.55 1.57
-10 -4 10 467.80 9.28
10 -4 -11 1.06 0.81
10 4 -11 1.05 0.68
10 -4 -12 0.96 0.69
-10 6 1 503.29 7.92
10 6 1 483.32 9.29
-10 -6 1 490.28 9.70
-10 6 2 11.57 1.34
-10 -6 2 10.22 1.52
10 6 2 11.75 1.55
-10 6 3 926.53 11.67
10 6 3 927.03 12.44
-10 -6 3 924.96 13.14
-10 6 4 15.99 1.69
-10 -6 4 13.21 1.65
10 6 4 16.13 1.66
-10 6 5 24.82 2.05
-10 -6 5 25.60 2.21
-10 6 6 21.09 2.00
-10 -6 6 21.72 2.04
-11 -1 -3 0.61 0.79
-11 -1 -4 8.54 1.49
-11 1 -4 8.14 1.71
-11 -1 -5 13.33 1.85
-11 1 -5 12.96 1.96
-11 -1 -6 139.60 5.56
-11 1 -6 155.93 6.46
-11 -1 -7 64.16 3.78
-11 1 -7 64.44 4.22
-11 -1 -8 93.69 4.51
-11 1 -8 104.21 5.35
-11 1 -9 19.58 2.38
-11 -1 -9 19.42 2.10
-11 -3 -2 39.18 2.63
11 3 -4 6.52 1.31
11 3 -5 85.16 4.25
11 3 -6 1.86 0.83
11 3 -7 15.16 1.86
11 3 -8 45.37 3.25
-11 5 4 -0.06 0.48
-11 5 5 23.67 2.02
-12 0 -3 -0.82 0.90
-12 0 -4 930.22 15.53
0 0 0 0.00 0.00
TITL asr43kk003_autored in Cmcm
REM Cmcm (#63, found as Ccmm in ba-c setting)
CELL 0.71073 8.630579 8.798883 17.461980 90.0000 90.0000 90.0000
ZERR 1.00 0.000143 0.000149 0.000285 0.0000 0.0000 0.0000
LATT 7
SYMM -x,-y, z+1/2
SYMM -x, y,-z+1/2
SYMM x,-y,-z
SFAC Al Si Ru
UNIT 30.24 41.76 16.00
SIZE 0.04 0.04 0.05
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 9046
_shelx_res_file
;
TITL asr43kk003_a.res in Cmcm
asr43kk003_a.res
created by SHELXL-2019/3 at 20:53:26 on 22-Aug-2023
REM Old TITL asr43kk003_autored in Cmcm
REM SHELXT solution in Cmcm: R1 0.033, Rweak 0.001, Alpha 0.012
REM 3.928 for 51 systematic absences, Orientation as input
REM Formula found by SHELXT: Al3 Ru2 Si6
CELL 0.71073 8.630579 8.798883 17.461980 90.0000 90.0000 90.0000
ZERR 8.00 0.000143 0.000149 0.000285 0.0000 0.0000 0.0000
LATT 7
SYMM -X, -Y, 1/2+Z
SYMM -X, Y, 1/2-Z
SYMM X, -Y, -Z
SFAC AL RU SI
UNIT 32.72 16.00 39.28
TEMP 28
SIZE 0.037 0.040 0.047
L.S. 30
ACTA
MORE -1
REM Al 38.01(50) Ru 17.82(27) Si 44.17(53) / 100
REM Al 8.36(11) Ru 3.921(59) Si 9.72(12) / 22
SUMP -3.64 0.11 -2 2 -4 3
SUMP 3.72 0.12 2 2 4 3
WGHT 0.011400 0.712300
EXTI 0.000529
FVAR 0.14097 0.64990 0.62733
RU1 2 0.251762 0.124415 0.112916 11.00000 0.00473 0.00517 =
0.00417 0.00002 -0.00034 0.00013
SI2 3 0.000000 0.508896 0.168870 10.50000 0.00592 0.00705 =
0.01164 0.00072 0.00000 0.00000
SI3 3 0.000000 0.285147 0.564219 10.50000 0.00535 0.01260 =
0.01020 -0.00283 0.00000 0.00000
SI4 3 0.000000 0.103040 0.046477 10.50000 0.00543 0.01970 =
0.00778 -0.00166 0.00000 0.00000
SI5 3 0.000000 0.232559 0.175142 20.50000 0.00650 0.00696 =
0.00728 -0.00015 0.00000 0.00000
AL5 1 0.000000 0.232559 0.175142 -20.50000 0.00650 0.00696 =
0.00728 -0.00015 0.00000 0.00000
EXYZ SI5 AL5
EADP SI5 AL5
AL6 1 0.264451 0.136513 0.250000 10.50000 0.01461 0.01616 =
0.00449 0.00000 0.00000 0.00041
SI7 3 0.356370 0.382508 0.170407 31.00000 0.00679 0.00576 =
0.00963 0.00062 -0.00059 0.00060
AL7 1 0.356370 0.382508 0.170407 -31.00000 0.00679 0.00576 =
0.00963 0.00062 -0.00059 0.00060
EXYZ SI7 AL7
EADP SI7 AL7
AL8 1 0.184686 0.373133 0.042915 11.00000 0.01752 0.00624 =
0.00951 0.00012 -0.00498 0.00015
HKLF 4
REM asr43kk003_a.res in Cmcm
REM wR2 = 0.0270, GooF = S = 1.311, Restrained GooF = 1.311 for all data
REM R1 = 0.0105 for 1001 Fo > 4sig(Fo) and 0.0111 for all 1029 data
REM 61 parameters refined using 2 restraints
END
WGHT 0.0114 0.7123
REM Highest difference peak 0.372, deepest hole -0.417, 1-sigma level 0.103
Q1 1 0.3395 0.2539 0.1186 11.00000 0.05 0.37
Q2 1 0.3685 0.0151 0.1191 11.00000 0.05 0.33
Q3 1 0.2723 0.2600 0.1614 11.00000 0.05 0.32
Q4 1 0.5000 0.3647 0.1700 10.50000 0.05 0.32
Q5 1 0.3671 0.0622 0.1381 11.00000 0.05 0.32
Q6 1 0.3653 0.1678 0.0789 11.00000 0.05 0.31
Q7 1 0.2478 0.0065 0.1038 11.00000 0.05 0.30
Q8 1 0.0966 0.1280 0.1016 11.00000 0.05 0.30
Q9 1 0.1494 0.0718 0.1606 11.00000 0.05 0.28
Q10 1 0.0000 0.3745 0.1686 10.50000 0.05 0.28
Q11 1 0.3913 0.1258 0.1069 11.00000 0.05 0.27
Q12 1 0.2305 0.2202 0.1120 11.00000 0.05 0.26
Q13 1 0.3426 0.0470 0.0769 11.00000 0.05 0.26
Q14 1 0.2761 0.4702 0.1662 11.00000 0.05 0.25
Q15 1 0.1643 0.0662 0.0772 11.00000 0.05 0.25
Q16 1 0.1734 -0.0019 0.1139 11.00000 0.05 0.25
Q17 1 0.1583 0.1789 0.1513 11.00000 0.05 0.24
Q18 1 0.1619 0.2477 0.1018 11.00000 0.05 0.24
Q19 1 0.2551 0.2634 0.0686 11.00000 0.05 0.24
Q20 1 0.1713 0.1137 0.1065 11.00000 0.05 0.24
;
_shelx_res_checksum 11300
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.25176(2) 0.12442(2) 0.11292(2) 0.00469(5) Uani d 1 . .
Si Si2 0.000000 0.50890(5) 0.16887(2) 0.00820(9) Uani d 1 . .
Si Si3 0.000000 0.28515(5) 0.56422(2) 0.00938(9) Uani d 1 . .
Si Si4 0.000000 0.10304(5) 0.04648(3) 0.01097(9) Uani d 1 . .
Si Si5 0.000000 0.23256(5) 0.17514(2) 0.0069(2) Uani d 0.65(4) . .
Al Al5 0.000000 0.23256(5) 0.17514(2) 0.0069(2) Uani d 0.35(4) . .
Al Al6 0.26445(6) 0.13651(5) 0.250000 0.01175(12) Uani d 1 . .
Si Si7 0.35637(4) 0.38251(3) 0.17041(2) 0.00739(13) Uani d 0.63(2) . .
Al Al7 0.35637(4) 0.38251(3) 0.17041(2) 0.00739(13) Uani d 0.37(2) . .
Al Al8 0.18469(5) 0.37313(3) 0.04292(2) 0.01109(9) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru1 0.00473(7) 0.00517(7) 0.00417(7) 0.00013(3) -0.00034(2) 0.00002(2)
Si2 0.00592(18) 0.00705(19) 0.0116(2) 0.000 0.000 0.00072(14)
Si3 0.00535(18) 0.0126(2) 0.01020(19) 0.000 0.000 -0.00283(15)
Si4 0.00543(19) 0.0197(2) 0.00778(19) 0.000 0.000 -0.00166(15)
Si5 0.0065(3) 0.0070(3) 0.0073(3) 0.000 0.000 -0.00015(14)
Al5 0.0065(3) 0.0070(3) 0.0073(3) 0.000 0.000 -0.00015(14)
Al6 0.0146(3) 0.0162(3) 0.0045(2) 0.00041(17) 0.000 0.000
Si7 0.0068(2) 0.00576(18) 0.00963(19) 0.00060(10) -0.00059(11) 0.00062(9)
Al7 0.0068(2) 0.00576(18) 0.00963(19) 0.00060(10) -0.00059(11) 0.00062(9)
Al8 0.0175(2) 0.00624(17) 0.00951(17) 0.00015(11) -0.00498(14) 0.00012(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Al6 Ru1 Si3 . 6_554 107.063(16) ?
Al6 Ru1 Si4 . . 120.811(16) ?
Si3 Ru1 Si4 6_554 . 129.335(13) ?
Al6 Ru1 Si7 . 16_545 70.025(14) ?
Si3 Ru1 Si7 6_554 16_545 137.435(12) ?
Si4 Ru1 Si7 . 16_545 78.346(13) ?
Al6 Ru1 Si2 . 5_545 66.376(15) ?
Si3 Ru1 Si2 6_554 5_545 61.852(12) ?
Si4 Ru1 Si2 . 5_545 152.066(14) ?
Si7 Ru1 Si2 16_545 5_545 79.843(11) ?
Al6 Ru1 Al8 . . 116.532(14) ?
Si3 Ru1 Al8 6_554 . 75.784(12) ?
Si4 Ru1 Al8 . . 69.127(14) ?
Si7 Ru1 Al8 16_545 . 145.151(12) ?
Si2 Ru1 Al8 5_545 . 134.919(12) ?
Al6 Ru1 Al8 . 16_545 120.008(14) ?
Si3 Ru1 Al8 6_554 16_545 85.859(13) ?
Si4 Ru1 Al8 . 16_545 84.229(14) ?
Si7 Ru1 Al8 16_545 16_545 63.042(11) ?
Si2 Ru1 Al8 5_545 16_545 70.363(13) ?
Al8 Ru1 Al8 . 16_545 123.409(15) ?
Al6 Ru1 Si5 . . 66.810(15) ?
Si3 Ru1 Si5 6_554 . 139.280(14) ?
Si4 Ru1 Si5 . . 59.392(12) ?
Si7 Ru1 Si5 16_545 . 80.473(12) ?
Si2 Ru1 Si5 5_545 . 132.966(13) ?
Al8 Ru1 Si5 . . 72.557(13) ?
Al8 Ru1 Si5 16_545 . 133.275(12) ?
Al6 Ru1 Si7 . . 64.344(14) ?
Si3 Ru1 Si7 6_554 . 63.371(12) ?
Si4 Ru1 Si7 . . 122.988(13) ?
Si7 Ru1 Si7 16_545 . 134.263(14) ?
Si2 Ru1 Si7 5_545 . 84.862(11) ?
Al8 Ru1 Si7 . . 61.722(10) ?
Al8 Ru1 Si7 16_545 . 147.382(11) ?
Si5 Ru1 Si7 . . 79.214(11) ?
Al6 Ru1 Al8 . 13 165.673(16) ?
Si3 Ru1 Al8 6_554 13 58.803(12) ?
Si4 Ru1 Al8 . 13 73.383(12) ?
Si7 Ru1 Al8 16_545 13 117.911(10) ?
Si2 Ru1 Al8 5_545 13 102.208(12) ?
Al8 Ru1 Al8 . 13 64.665(12) ?
Al8 Ru1 Al8 16_545 13 60.083(11) ?
Si5 Ru1 Al8 . 13 124.747(12) ?
Si7 Ru1 Al8 . 13 107.354(10) ?
Si5 Si2 Ru1 . 16 114.396(11) ?
Si5 Si2 Ru1 . 5_455 114.396(11) ?
Ru1 Si2 Ru1 16 5_455 113.304(16) ?
Si5 Si2 Si3 . 2_564 137.34(2) ?
Ru1 Si2 Si3 16 2_564 56.663(8) ?
Ru1 Si2 Si3 5_455 2_564 56.663(8) ?
Si5 Si2 Al6 . 7 112.887(16) ?
Ru1 Si2 Al6 16 7 53.884(7) ?
Ru1 Si2 Al6 5_455 7 131.23(2) ?
Si3 Si2 Al6 2_564 7 94.539(15) ?
Si5 Si2 Al6 . 5_455 112.887(16) ?
Ru1 Si2 Al6 16 5_455 131.23(2) ?
Ru1 Si2 Al6 5_455 5_455 53.884(7) ?
Si3 Si2 Al6 2_564 5_455 94.539(15) ?
Al6 Si2 Al6 7 5_455 96.71(2) ?
Si5 Si2 Si2 . 10_556 87.421(13) ?
Ru1 Si2 Si2 16 10_556 112.394(9) ?
Ru1 Si2 Si2 5_455 10_556 112.394(9) ?
Si3 Si2 Si2 2_564 10_556 135.240(14) ?
Al6 Si2 Si2 7 10_556 58.617(10) ?
Al6 Si2 Si2 5_455 10_556 58.617(10) ?
Ru1 Si3 Ru1 6 15_456 122.944(17) ?
Ru1 Si3 Si4 6 10_556 118.472(9) ?
Ru1 Si3 Si4 15_456 10_556 118.472(9) ?
Ru1 Si3 Si2 6 2_565 61.485(9) ?
Ru1 Si3 Si2 15_456 2_565 61.485(9) ?
Si4 Si3 Si2 10_556 2_565 174.90(2) ?
Ru1 Si3 Al8 6 3 134.314(19) ?
Ru1 Si3 Al8 15_456 3 67.148(10) ?
Si4 Si3 Al8 10_556 3 68.456(15) ?
Si2 Si3 Al8 2_565 3 107.696(16) ?
Ru1 Si3 Al8 6 10_556 67.148(10) ?
Ru1 Si3 Al8 15_456 10_556 134.314(19) ?
Si4 Si3 Al8 10_556 10_556 68.456(15) ?
Si2 Si3 Al8 2_565 10_556 107.696(17) ?
Al8 Si3 Al8 3 10_556 76.42(2) ?
Ru1 Si3 Si7 6 6 62.028(9) ?
Ru1 Si3 Si7 15_456 6 110.212(16) ?
Si4 Si3 Si7 10_556 6 100.475(18) ?
Si2 Si3 Si7 2_565 6 84.035(16) ?
Al8 Si3 Si7 3 6 162.921(18) ?
Al8 Si3 Si7 10_556 6 112.484(11) ?
Ru1 Si3 Si7 6 15_456 110.212(16) ?
Ru1 Si3 Si7 15_456 15_456 62.028(9) ?
Si4 Si3 Si7 10_556 15_456 100.475(18) ?
Si2 Si3 Si7 2_565 15_456 84.035(16) ?
Al8 Si3 Si7 3 15_456 112.484(11) ?
Al8 Si3 Si7 10_556 15_456 162.921(18) ?
Si7 Si3 Si7 6 15_456 55.233(16) ?
Si4 Si4 Ru1 9 12 111.712(13) ?
Si4 Si4 Ru1 9 . 111.713(13) ?
Ru1 Si4 Ru1 12 . 123.183(18) ?
Si4 Si4 Si3 9 10_556 87.82(2) ?
Ru1 Si4 Si3 12 10_556 108.238(13) ?
Ru1 Si4 Si3 . 10_556 108.238(13) ?
Si4 Si4 Si5 9 . 158.73(3) ?
Ru1 Si4 Si5 12 . 63.047(10) ?
Ru1 Si4 Si5 . . 63.046(10) ?
Si3 Si4 Si5 10_556 . 113.45(2) ?
Si4 Si4 Al8 9 12 127.17(2) ?
Ru1 Si4 Al8 12 12 57.123(9) ?
Ru1 Si4 Al8 . 12 115.901(18) ?
Si3 Si4 Al8 10_556 12 56.864(14) ?
Si5 Si4 Al8 . 12 69.132(14) ?
Si4 Si4 Al8 9 . 127.17(2) ?
Ru1 Si4 Al8 12 . 115.902(18) ?
Ru1 Si4 Al8 . . 57.123(9) ?
Si3 Si4 Al8 10_556 . 56.864(14) ?
Si5 Si4 Al8 . . 69.132(14) ?
Al8 Si4 Al8 12 . 67.682(18) ?
Si2 Si5 Si4 . . 114.32(2) ?
Si2 Si5 Ru1 . . 110.218(11) ?
Si4 Si5 Ru1 . . 57.562(8) ?
Si2 Si5 Ru1 . 12 110.218(11) ?
Si4 Si5 Ru1 . 12 57.561(8) ?
Ru1 Si5 Ru1 . 12 112.774(15) ?
Si2 Si5 Si5 . 10_556 92.579(13) ?
Si4 Si5 Si5 . 10_556 153.104(14) ?
Ru1 Si5 Si5 . 10_556 114.611(8) ?
Ru1 Si5 Si5 12 10_556 114.612(8) ?
Si2 Si5 Al6 . 3 109.080(15) ?
Si4 Si5 Al6 . 3 106.475(13) ?
Ru1 Si5 Al6 . 3 140.67(2) ?
Ru1 Si5 Al6 12 3 52.949(6) ?
Si5 Si5 Al6 10_556 3 61.760(9) ?
Si2 Si5 Al6 . . 109.080(15) ?
Si4 Si5 Al6 . . 106.475(13) ?
Ru1 Si5 Al6 . . 52.948(6) ?
Ru1 Si5 Al6 12 . 140.67(2) ?
Si5 Si5 Al6 10_556 . 61.760(9) ?
Al6 Si5 Al6 3 . 111.41(2) ?
Ru1 Al6 Ru1 . 10_556 172.70(3) ?
Ru1 Al6 Si7 . 10_556 124.360(19) ?
Ru1 Al6 Si7 10_556 10_556 62.218(9) ?
Ru1 Al6 Si7 . . 62.216(9) ?
Ru1 Al6 Si7 10_556 . 124.362(19) ?
Si7 Al6 Si7 10_556 . 62.170(17) ?
Ru1 Al6 Si2 . 14_546 122.379(19) ?
Ru1 Al6 Si2 10_556 14_546 59.741(10) ?
Si7 Al6 Si2 10_556 14_546 80.955(15) ?
Si7 Al6 Si2 . 14_546 112.37(2) ?
Ru1 Al6 Si2 . 5_545 59.741(10) ?
Ru1 Al6 Si2 10_556 5_545 122.378(19) ?
Si7 Al6 Si2 10_556 5_545 112.37(2) ?
Si7 Al6 Si2 . 5_545 80.955(15) ?
Si2 Al6 Si2 14_546 5_545 62.768(19) ?
Ru1 Al6 Si5 . . 60.241(11) ?
Ru1 Al6 Si5 10_556 . 116.619(19) ?
Si7 Al6 Si5 10_556 . 103.993(19) ?
Si7 Al6 Si5 . . 75.712(14) ?
Si2 Al6 Si5 14_546 . 171.91(2) ?
Si2 Al6 Si5 5_545 . 119.817(12) ?
Ru1 Al6 Si5 . 10_556 116.620(19) ?
Ru1 Al6 Si5 10_556 10_556 60.241(11) ?
Si7 Al6 Si5 10_556 10_556 75.712(14) ?
Si7 Al6 Si5 . 10_556 103.993(19) ?
Si2 Al6 Si5 14_546 10_556 119.817(12) ?
Si2 Al6 Si5 5_545 10_556 171.91(2) ?
Si5 Al6 Si5 . 10_556 56.480(18) ?
Ru1 Al6 Si7 . 16_545 57.194(10) ?
Ru1 Al6 Si7 10_556 16_545 115.982(18) ?
Si7 Al6 Si7 10_556 16_545 175.46(2) ?
Si7 Al6 Si7 . 16_545 119.334(12) ?
Si2 Al6 Si7 14_546 16_545 101.833(18) ?
Si2 Al6 Si7 5_545 16_545 72.165(13) ?
Si5 Al6 Si7 . 16_545 72.836(15) ?
Si5 Al6 Si7 10_556 16_545 99.76(2) ?
Ru1 Al6 Si7 . 7_545 115.982(18) ?
Ru1 Al6 Si7 10_556 7_545 57.194(10) ?
Si7 Al6 Si7 10_556 7_545 119.335(12) ?
Si7 Al6 Si7 . 7_545 175.46(2) ?
Si2 Al6 Si7 14_546 7_545 72.165(13) ?
Si2 Al6 Si7 5_545 7_545 101.833(18) ?
Si5 Al6 Si7 . 7_545 99.76(2) ?
Si5 Al6 Si7 10_556 7_545 72.836(15) ?
Si7 Al6 Si7 16_545 7_545 58.805(16) ?
Si7 Si7 Ru1 12_655 16 111.632(8) ?
Si7 Si7 Ru1 12_655 . 109.982(7) ?
Ru1 Si7 Ru1 16 . 116.489(12) ?
Si7 Si7 Si3 12_655 6_554 62.385(8) ?
Ru1 Si7 Si3 16 6_554 111.082(14) ?
Ru1 Si7 Si3 . 6_554 54.602(9) ?
Si7 Si7 Al8 12_655 . 123.630(11) ?
Ru1 Si7 Al8 16 . 59.457(9) ?
Ru1 Si7 Al8 . . 57.864(9) ?
Si3 Si7 Al8 6_554 . 70.290(12) ?
Si7 Si7 Al6 12_655 . 107.139(13) ?
Ru1 Si7 Al6 16 . 140.547(17) ?
Ru1 Si7 Al6 . . 53.439(8) ?
Si3 Si7 Al6 6_554 . 92.927(14) ?
Al8 Si7 Al6 . . 103.982(14) ?
Si7 Si7 Si7 12_655 10_556 89.9990(10) ?
Ru1 Si7 Si7 16 10_556 113.363(7) ?
Ru1 Si7 Si7 . 10_556 112.333(7) ?
Si3 Si7 Si7 6_554 10_556 133.900(10) ?
Al8 Si7 Si7 . 10_556 146.312(11) ?
Al6 Si7 Si7 . 10_556 58.914(9) ?
Si7 Si7 Al6 12_655 7 111.613(13) ?
Ru1 Si7 Al6 16 7 52.782(8) ?
Ru1 Si7 Al6 . 7 137.671(17) ?
Si3 Si7 Al6 6_554 7 161.207(16) ?
Al8 Si7 Al6 . 7 103.230(14) ?
Al6 Si7 Al6 . 7 105.829(11) ?
Si7 Si7 Al6 10_556 7 60.597(8) ?
Ru1 Al8 Si3 . 10_556 103.213(14) ?
Ru1 Al8 Ru1 . 16 117.073(14) ?
Si3 Al8 Ru1 10_556 16 137.009(16) ?
Ru1 Al8 Si7 . . 60.413(10) ?
Si3 Al8 Si7 10_556 . 162.927(17) ?
Ru1 Al8 Si7 16 . 57.501(9) ?
Ru1 Al8 Al8 . 4_565 166.190(12) ?
Si3 Al8 Al8 10_556 4_565 81.071(16) ?
Ru1 Al8 Al8 16 4_565 63.478(11) ?
Si7 Al8 Al8 . 4_565 115.988(15) ?
Ru1 Al8 Ru1 . 13 115.335(12) ?
Si3 Al8 Ru1 10_556 13 54.048(10) ?
Ru1 Al8 Ru1 16 13 114.514(12) ?
Si7 Al8 Ru1 . 13 134.909(17) ?
Al8 Al8 Ru1 4_565 13 56.439(12) ?
Ru1 Al8 Si4 . . 53.750(9) ?
Si3 Al8 Si4 10_556 . 54.678(14) ?
Ru1 Al8 Si4 16 . 144.883(17) ?
Si7 Al8 Si4 . . 108.417(15) ?
Al8 Al8 Si4 4_565 . 134.546(16) ?
Ru1 Al8 Si4 13 . 97.920(13) ?
Ru1 Al8 Al8 . 13 61.104(11) ?
Si3 Al8 Al8 10_556 13 68.684(15) ?
Ru1 Al8 Al8 16 13 144.14(2) ?
Si7 Al8 Al8 . 13 103.923(19) ?
Al8 Al8 Al8 4_565 13 109.65(2) ?
Ru1 Al8 Al8 13 13 54.231(12) ?
Si4 Al8 Al8 . 13 66.587(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 Al6 . 2.39862(10) ?
Ru1 Si3 6_554 2.4385(2) ?
Ru1 Si4 . 2.4703(2) ?
Ru1 Si7 16_545 2.5317(3) ?
Ru1 Si2 5_545 2.5647(2) ?
Ru1 Al8 . 2.5727(3) ?
Ru1 Al8 16_545 2.5853(3) ?
Ru1 Si5 . 2.6091(2) ?
Ru1 Si7 . 2.6420(3) ?
Ru1 Al8 13 2.7759(4) ?
Si2 Si5 . 2.4339(6) ?
Si2 Si3 2_564 2.5736(6) ?
Si2 Al6 7 2.7204(5) ?
Si2 Al6 5_455 2.7204(5) ?
Si2 Si2 10_556 2.8334(8) ?
Si3 Si4 10_556 2.5108(6) ?
Si3 Al8 3 2.5768(5) ?
Si3 Al8 10_556 2.5768(5) ?
Si3 Si7 6 2.6742(5) ?
Si3 Si7 15_456 2.6742(5) ?
Si4 Si4 9 2.4337(9) ?
Si4 Si5 . 2.5192(6) ?
Si4 Al8 12 2.8622(5) ?
Si4 Al8 . 2.8622(5) ?
Si5 Si5 10_556 2.6144(8) ?
Si5 Al6 3 2.7626(5) ?
Si5 Al6 . 2.7626(5) ?
Al6 Si7 10_556 2.6918(5) ?
Al6 Si7 . 2.6918(5) ?
Al6 Si7 16_545 2.8309(5) ?
Al6 Si7 7_545 2.8309(5) ?
Si7 Si7 12_655 2.4792(7) ?
Si7 Al8 . 2.6755(5) ?
Si7 Si7 10_556 2.7796(6) ?
Al8 Al8 4_565 2.6890(6) ?
Al8 Al8 13 2.8658(7) ?
_cod_database_fobs_code 2312362