# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_try1_ortho_a
_database_code_depnum_ccdc_archive 'CCDC 2118062'
loop_
_audit_author_name
_audit_author_address
'Jacob Hickey'
;University of Houston 
United States of America
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Sc2Ru4.20Re0.8B4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B4 Re0.80 Ru4.20 Sc2'
_chemical_formula_weight         706.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.4864(11)
_cell_length_b                   9.9842(13)
_cell_length_c                   3.0197(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     255.86(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    395
_cell_measurement_theta_min      6.309
_cell_measurement_theta_max      58.12

_exptl_crystal_description       plate
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    9.167
_exptl_crystal_F_000             613
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    33.141
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'automatic diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            395
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.150
_diffrn_reflns_theta_max         29.052
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             395
_reflns_number_gt                388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+0.9605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         395
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0371
_refine_ls_wR_factor_gt          0.0369
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.34037(3) 0.54696(3) 1.000000 0.00334(13) Uani 0.601(3) 2 d S T P . .
B1 B 0.5352(7) 0.5898(6) 0.500000 0.0053(11) Uiso 1 2 d S . P . .
Re1 Re 0.34037(3) 0.54696(3) 1.000000 0.00334(13) Uani 0.399(3) 2 d S T P . .
Ru2 Ru 1.000000 0.500000 0.000000 0.00276(16) Uani 1 4 d S T P . .
B2 B 1.1491(7) 0.6008(6) -0.500000 0.0058(11) Uiso 1 2 d S . P . .
Ru3 Ru 0.59602(5) 0.73909(4) 1.000000 0.00310(15) Uani 1 2 d S T P . .
Sc4 Sc 0.84241(11) 0.68144(11) 0.500000 0.0049(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 B1 2.279(4) 1_556 ?
Ru1 B1 2.279(4) . ?
Ru1 B2 2.281(4) 1_456 ?
Ru1 B2 2.281(4) 1_457 ?
Ru1 B1 2.293(5) 5_666 ?
Ru1 B1 2.293(5) 5_667 ?
Ru1 Ru1 2.8670(6) 5_667 ?
Ru1 Ru3 2.8960(5) . ?
Ru1 Ru3 2.9065(6) 5_667 ?
Ru1 Ru2 2.9263(5) 1_456 ?
Ru1 Ru3 2.9772(5) 7_575 ?
Ru1 Ru1 3.0197(4) 1_556 ?
B1 B1 1.890(12) 5_666 ?
B1 Ru3 2.183(4) 1_554 ?
B1 Ru3 2.184(4) . ?
B1 Sc4 2.763(6) . ?
B1 Sc4 2.809(6) 7_575 ?
Ru2 B2 2.212(4) 5_764 ?
Ru2 B2 2.212(4) 1_556 ?
Ru2 B2 2.212(4) 5_765 ?
Ru2 B2 2.212(4) . ?
Ru2 Sc4 2.7110(9) 5_765 ?
Ru2 Sc4 2.7110(9) 5_766 ?
Ru2 Sc4 2.7110(9) 1_554 ?
Ru2 Sc4 2.7110(9) . ?
Ru2 Ru3 2.7294(5) 7_674 ?
Ru2 Ru3 2.7294(5) 3_646 ?
B2 Ru3 2.244(5) 7_674 ?
B2 Ru3 2.244(5) 7_673 ?
B2 Sc4 2.723(6) 7_674 ?
B2 Sc4 2.724(6) 1_554 ?
B2 Sc4 2.819(6) 5_765 ?
Ru3 Sc4 2.6426(8) . ?
Ru3 Sc4 2.6426(8) 1_556 ?
Ru3 Sc4 2.7461(9) 7_575 ?
Ru3 Sc4 2.7461(9) 7_576 ?
Sc4 Sc4 3.0197(4) 1_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Ru1 B1 82.96(19) 1_556 . ?
B1 Ru1 B2 155.5(2) 1_556 1_456 ?
B1 Ru1 B2 91.91(16) . 1_456 ?
B1 Ru1 B2 91.91(16) 1_556 1_457 ?
B1 Ru1 B2 155.5(2) . 1_457 ?
B2 Ru1 B2 82.89(19) 1_456 1_457 ?
B1 Ru1 B1 102.35(10) 1_556 5_666 ?
B1 Ru1 B1 48.8(3) . 5_666 ?
B2 Ru1 B1 91.85(15) 1_456 5_666 ?
B2 Ru1 B1 154.7(2) 1_457 5_666 ?
B1 Ru1 B1 48.8(3) 1_556 5_667 ?
B1 Ru1 B1 102.35(10) . 5_667 ?
B2 Ru1 B1 154.7(2) 1_456 5_667 ?
B2 Ru1 B1 91.85(15) 1_457 5_667 ?
B1 Ru1 B1 82.3(2) 5_666 5_667 ?
B1 Ru1 Ru1 51.39(13) 1_556 5_667 ?
B1 Ru1 Ru1 51.39(13) . 5_667 ?
B2 Ru1 Ru1 138.55(9) 1_456 5_667 ?
B2 Ru1 Ru1 138.55(9) 1_457 5_667 ?
B1 Ru1 Ru1 50.96(12) 5_666 5_667 ?
B1 Ru1 Ru1 50.96(12) 5_667 5_667 ?
B1 Ru1 Ru3 48.11(12) 1_556 . ?
B1 Ru1 Ru3 48.11(12) . . ?
B2 Ru1 Ru3 112.13(15) 1_456 . ?
B2 Ru1 Ru3 112.13(15) 1_457 . ?
B1 Ru1 Ru3 92.83(15) 5_666 . ?
B1 Ru1 Ru3 92.83(15) 5_667 . ?
Ru1 Ru1 Ru3 60.572(15) 5_667 . ?
B1 Ru1 Ru3 92.85(15) 1_556 5_667 ?
B1 Ru1 Ru3 92.85(15) . 5_667 ?
B2 Ru1 Ru3 111.34(15) 1_456 5_667 ?
B2 Ru1 Ru3 111.34(15) 1_457 5_667 ?
B1 Ru1 Ru3 47.89(12) 5_666 5_667 ?
B1 Ru1 Ru3 47.89(12) 5_667 5_667 ?
Ru1 Ru1 Ru3 60.208(13) 5_667 5_667 ?
Ru3 Ru1 Ru3 120.780(14) . 5_667 ?
B1 Ru1 Ru2 138.24(10) 1_556 1_456 ?
B1 Ru1 Ru2 138.24(10) . 1_456 ?
B2 Ru1 Ru2 48.35(12) 1_456 1_456 ?
B2 Ru1 Ru2 48.35(12) 1_457 1_456 ?
B1 Ru1 Ru2 111.05(14) 5_666 1_456 ?
B1 Ru1 Ru2 111.05(14) 5_667 1_456 ?
Ru1 Ru1 Ru2 151.693(18) 5_667 1_456 ?
Ru3 Ru1 Ru2 147.735(14) . 1_456 ?
Ru3 Ru1 Ru2 91.485(12) 5_667 1_456 ?
B1 Ru1 Ru3 111.75(15) 1_556 7_575 ?
B1 Ru1 Ru3 111.75(15) . 7_575 ?
B2 Ru1 Ru3 48.33(12) 1_456 7_575 ?
B2 Ru1 Ru3 48.33(12) 1_457 7_575 ?
B1 Ru1 Ru3 138.41(10) 5_666 7_575 ?
B1 Ru1 Ru3 138.41(10) 5_667 7_575 ?
Ru1 Ru1 Ru3 153.238(18) 5_667 7_575 ?
Ru3 Ru1 Ru3 92.666(13) . 7_575 ?
Ru3 Ru1 Ru3 146.554(13) 5_667 7_575 ?
Ru2 Ru1 Ru3 55.069(11) 1_456 7_575 ?
B1 Ru1 Ru1 48.52(10) 1_556 1_556 ?
B1 Ru1 Ru1 131.48(10) . 1_556 ?
B2 Ru1 Ru1 131.44(9) 1_456 1_556 ?
B2 Ru1 Ru1 48.55(9) 1_457 1_556 ?
B1 Ru1 Ru1 131.17(10) 5_666 1_556 ?
B1 Ru1 Ru1 48.82(10) 5_667 1_556 ?
Ru1 Ru1 Ru1 90.0 5_667 1_556 ?
Ru3 Ru1 Ru1 90.0 . 1_556 ?
Ru3 Ru1 Ru1 90.0 5_667 1_556 ?
Ru2 Ru1 Ru1 90.0 1_456 1_556 ?
Ru3 Ru1 Ru1 90.0 7_575 1_556 ?
B1 B1 Ru3 136.25(11) 5_666 1_554 ?
B1 B1 Ru3 136.25(11) 5_666 . ?
Ru3 B1 Ru3 87.5(2) 1_554 . ?
B1 B1 Ru1 66.0(2) 5_666 . ?
Ru3 B1 Ru1 139.3(3) 1_554 . ?
Ru3 B1 Ru1 80.89(9) . . ?
B1 B1 Ru1 66.0(2) 5_666 1_554 ?
Ru3 B1 Ru1 80.89(9) 1_554 1_554 ?
Ru3 B1 Ru1 139.3(3) . 1_554 ?
Ru1 B1 Ru1 82.96(19) . 1_554 ?
B1 B1 Ru1 65.2(2) 5_666 5_666 ?
Ru3 B1 Ru1 80.93(9) 1_554 5_666 ?
Ru3 B1 Ru1 138.8(3) . 5_666 ?
Ru1 B1 Ru1 131.2(3) . 5_666 ?
Ru1 B1 Ru1 77.65(10) 1_554 5_666 ?
B1 B1 Ru1 65.2(2) 5_666 5_667 ?
Ru3 B1 Ru1 138.8(3) 1_554 5_667 ?
Ru3 B1 Ru1 80.93(9) . 5_667 ?
Ru1 B1 Ru1 77.65(10) . 5_667 ?
Ru1 B1 Ru1 131.2(3) 1_554 5_667 ?
Ru1 B1 Ru1 82.3(2) 5_666 5_667 ?
B1 B1 Sc4 127.8(4) 5_666 . ?
Ru3 B1 Sc4 63.31(14) 1_554 . ?
Ru3 B1 Sc4 63.31(14) . . ?
Ru1 B1 Sc4 138.29(10) . . ?
Ru1 B1 Sc4 138.29(10) 1_554 . ?
Ru1 B1 Sc4 76.27(15) 5_666 . ?
Ru1 B1 Sc4 76.27(15) 5_667 . ?
B1 B1 Sc4 126.0(4) 5_666 7_575 ?
Ru3 B1 Sc4 65.34(15) 1_554 7_575 ?
Ru3 B1 Sc4 65.34(15) . 7_575 ?
Ru1 B1 Sc4 74.35(15) . 7_575 ?
Ru1 B1 Sc4 74.35(15) 1_554 7_575 ?
Ru1 B1 Sc4 138.78(10) 5_666 7_575 ?
Ru1 B1 Sc4 138.78(10) 5_667 7_575 ?
Sc4 B1 Sc4 106.3(2) . 7_575 ?
B2 Ru2 B2 180.0(3) 5_764 1_556 ?
B2 Ru2 B2 86.1(2) 5_764 5_765 ?
B2 Ru2 B2 93.9(2) 1_556 5_765 ?
B2 Ru2 B2 93.9(2) 5_764 . ?
B2 Ru2 B2 86.1(2) 1_556 . ?
B2 Ru2 B2 180.0 5_765 . ?
B2 Ru2 Sc4 66.30(14) 5_764 5_765 ?
B2 Ru2 Sc4 113.70(14) 1_556 5_765 ?
B2 Ru2 Sc4 110.99(15) 5_765 5_765 ?
B2 Ru2 Sc4 69.01(15) . 5_765 ?
B2 Ru2 Sc4 110.99(15) 5_764 5_766 ?
B2 Ru2 Sc4 69.01(15) 1_556 5_766 ?
B2 Ru2 Sc4 66.30(14) 5_765 5_766 ?
B2 Ru2 Sc4 113.70(14) . 5_766 ?
Sc4 Ru2 Sc4 67.69(3) 5_765 5_766 ?
B2 Ru2 Sc4 69.01(15) 5_764 1_554 ?
B2 Ru2 Sc4 110.99(15) 1_556 1_554 ?
B2 Ru2 Sc4 113.70(14) 5_765 1_554 ?
B2 Ru2 Sc4 66.30(14) . 1_554 ?
Sc4 Ru2 Sc4 112.31(3) 5_765 1_554 ?
Sc4 Ru2 Sc4 180.0 5_766 1_554 ?
B2 Ru2 Sc4 113.70(14) 5_764 . ?
B2 Ru2 Sc4 66.30(14) 1_556 . ?
B2 Ru2 Sc4 69.01(15) 5_765 . ?
B2 Ru2 Sc4 110.99(15) . . ?
Sc4 Ru2 Sc4 180.0 5_765 . ?
Sc4 Ru2 Sc4 112.31(3) 5_766 . ?
Sc4 Ru2 Sc4 67.69(3) 1_554 . ?
B2 Ru2 Ru3 127.24(14) 5_764 7_674 ?
B2 Ru2 Ru3 52.76(14) 1_556 7_674 ?
B2 Ru2 Ru3 127.24(14) 5_765 7_674 ?
B2 Ru2 Ru3 52.76(14) . 7_674 ?
Sc4 Ru2 Ru3 119.37(2) 5_765 7_674 ?
Sc4 Ru2 Ru3 119.37(2) 5_766 7_674 ?
Sc4 Ru2 Ru3 60.63(2) 1_554 7_674 ?
Sc4 Ru2 Ru3 60.63(2) . 7_674 ?
B2 Ru2 Ru3 52.76(14) 5_764 3_646 ?
B2 Ru2 Ru3 127.24(14) 1_556 3_646 ?
B2 Ru2 Ru3 52.76(14) 5_765 3_646 ?
B2 Ru2 Ru3 127.24(14) . 3_646 ?
Sc4 Ru2 Ru3 60.63(2) 5_765 3_646 ?
Sc4 Ru2 Ru3 60.63(2) 5_766 3_646 ?
Sc4 Ru2 Ru3 119.37(2) 1_554 3_646 ?
Sc4 Ru2 Ru3 119.37(2) . 3_646 ?
Ru3 Ru2 Ru3 180.0 7_674 3_646 ?
B2 Ru2 Ru1 50.39(12) 5_764 5_666 ?
B2 Ru2 Ru1 129.61(12) 1_556 5_666 ?
B2 Ru2 Ru1 50.39(12) 5_765 5_666 ?
B2 Ru2 Ru1 129.61(12) . 5_666 ?
Sc4 Ru2 Ru1 112.33(2) 5_765 5_666 ?
Sc4 Ru2 Ru1 112.33(2) 5_766 5_666 ?
Sc4 Ru2 Ru1 67.67(2) 1_554 5_666 ?
Sc4 Ru2 Ru1 67.67(2) . 5_666 ?
Ru3 Ru2 Ru1 116.588(10) 7_674 5_666 ?
Ru3 Ru2 Ru1 63.412(10) 3_646 5_666 ?
B2 Ru2 Ru1 129.61(12) 5_764 1_654 ?
B2 Ru2 Ru1 50.39(12) 1_556 1_654 ?
B2 Ru2 Ru1 129.61(12) 5_765 1_654 ?
B2 Ru2 Ru1 50.39(12) . 1_654 ?
Sc4 Ru2 Ru1 67.67(2) 5_765 1_654 ?
Sc4 Ru2 Ru1 67.67(2) 5_766 1_654 ?
Sc4 Ru2 Ru1 112.33(2) 1_554 1_654 ?
Sc4 Ru2 Ru1 112.33(2) . 1_654 ?
Ru3 Ru2 Ru1 63.412(10) 7_674 1_654 ?
Ru3 Ru2 Ru1 116.588(10) 3_646 1_654 ?
Ru1 Ru2 Ru1 180.000(11) 5_666 1_654 ?
Ru2 B2 Ru2 86.1(2) 1_554 . ?
Ru2 B2 Ru3 131.9(3) 1_554 7_674 ?
Ru2 B2 Ru3 75.53(9) . 7_674 ?
Ru2 B2 Ru3 75.53(9) 1_554 7_673 ?
Ru2 B2 Ru3 131.9(3) . 7_673 ?
Ru3 B2 Ru3 84.6(2) 7_674 7_673 ?
Ru2 B2 Ru1 138.7(3) 1_554 1_654 ?
Ru2 B2 Ru1 81.25(10) . 1_654 ?
Ru3 B2 Ru1 82.27(9) 7_674 1_654 ?
Ru3 B2 Ru1 139.1(3) 7_673 1_654 ?
Ru2 B2 Ru1 81.25(10) 1_554 1_653 ?
Ru2 B2 Ru1 138.7(3) . 1_653 ?
Ru3 B2 Ru1 139.1(3) 7_674 1_653 ?
Ru3 B2 Ru1 82.27(9) 7_673 1_653 ?
Ru1 B2 Ru1 82.89(19) 1_654 1_653 ?
Ru2 B2 Sc4 135.06(13) 1_554 7_674 ?
Ru2 B2 Sc4 135.06(13) . 7_674 ?
Ru3 B2 Sc4 63.42(15) 7_674 7_674 ?
Ru3 B2 Sc4 63.42(15) 7_673 7_674 ?
Ru1 B2 Sc4 76.10(15) 1_654 7_674 ?
Ru1 B2 Sc4 76.10(15) 1_653 7_674 ?
Ru2 B2 Sc4 65.66(14) 1_554 1_554 ?
Ru2 B2 Sc4 65.66(14) . 1_554 ?
Ru3 B2 Sc4 66.29(14) 7_674 1_554 ?
Ru3 B2 Sc4 66.29(14) 7_673 1_554 ?
Ru1 B2 Sc4 138.54(9) 1_654 1_554 ?
Ru1 B2 Sc4 138.54(9) 1_653 1_554 ?
Sc4 B2 Sc4 109.9(2) 7_674 1_554 ?
Ru2 B2 Sc4 63.87(15) 1_554 5_765 ?
Ru2 B2 Sc4 63.87(15) . 5_765 ?
Ru3 B2 Sc4 135.80(12) 7_674 5_765 ?
Ru3 B2 Sc4 135.80(12) 7_673 5_765 ?
Ru1 B2 Sc4 75.29(16) 1_654 5_765 ?
Ru1 B2 Sc4 75.29(16) 1_653 5_765 ?
Sc4 B2 Sc4 141.5(2) 7_674 5_765 ?
Sc4 B2 Sc4 108.6(2) 1_554 5_765 ?
B1 Ru3 B1 87.5(2) . 1_556 ?
B1 Ru3 B2 177.14(19) . 7_577 ?
B1 Ru3 B2 93.92(16) 1_556 7_577 ?
B1 Ru3 B2 93.92(16) . 7_576 ?
B1 Ru3 B2 177.14(19) 1_556 7_576 ?
B2 Ru3 B2 84.6(2) 7_577 7_576 ?
B1 Ru3 Sc4 69.10(14) . . ?
B1 Ru3 Sc4 115.69(15) 1_556 . ?
B2 Ru3 Sc4 112.37(14) 7_577 . ?
B2 Ru3 Sc4 67.16(14) 7_576 . ?
B1 Ru3 Sc4 115.69(15) . 1_556 ?
B1 Ru3 Sc4 69.10(14) 1_556 1_556 ?
B2 Ru3 Sc4 67.16(14) 7_577 1_556 ?
B2 Ru3 Sc4 112.37(14) 7_576 1_556 ?
Sc4 Ru3 Sc4 69.69(3) . 1_556 ?
B1 Ru3 Ru2 125.51(14) . 3_656 ?
B1 Ru3 Ru2 125.51(14) 1_556 3_656 ?
B2 Ru3 Ru2 51.71(13) 7_577 3_656 ?
B2 Ru3 Ru2 51.71(13) 7_576 3_656 ?
Sc4 Ru3 Ru2 116.37(3) . 3_656 ?
Sc4 Ru3 Ru2 116.37(3) 1_556 3_656 ?
B1 Ru3 Sc4 68.39(15) . 7_575 ?
B1 Ru3 Sc4 113.09(14) 1_556 7_575 ?
B2 Ru3 Sc4 108.76(14) 7_577 7_575 ?
B2 Ru3 Sc4 65.27(14) 7_576 7_575 ?
Sc4 Ru3 Sc4 111.650(12) . 7_575 ?
Sc4 Ru3 Sc4 175.720(17) 1_556 7_575 ?
Ru2 Ru3 Sc4 59.35(2) 3_656 7_575 ?
B1 Ru3 Sc4 113.09(14) . 7_576 ?
B1 Ru3 Sc4 68.39(15) 1_556 7_576 ?
B2 Ru3 Sc4 65.27(14) 7_577 7_576 ?
B2 Ru3 Sc4 108.76(14) 7_576 7_576 ?
Sc4 Ru3 Sc4 175.720(17) . 7_576 ?
Sc4 Ru3 Sc4 111.650(13) 1_556 7_576 ?
Ru2 Ru3 Sc4 59.35(2) 3_656 7_576 ?
Sc4 Ru3 Sc4 66.71(2) 7_575 7_576 ?
B1 Ru3 Ru1 51.00(13) . . ?
B1 Ru3 Ru1 51.00(13) 1_556 . ?
B2 Ru3 Ru1 128.47(12) 7_577 . ?
B2 Ru3 Ru1 128.47(12) 7_576 . ?
Sc4 Ru3 Ru1 116.65(3) . . ?
Sc4 Ru3 Ru1 116.65(3) 1_556 . ?
Ru2 Ru3 Ru1 114.114(17) 3_656 . ?
Sc4 Ru3 Ru1 66.69(2) 7_575 . ?
Sc4 Ru3 Ru1 66.69(2) 7_576 . ?
B1 Ru3 Ru1 51.18(13) . 5_667 ?
B1 Ru3 Ru1 51.18(13) 1_556 5_667 ?
B2 Ru3 Ru1 131.48(12) 7_577 5_667 ?
B2 Ru3 Ru1 131.48(12) 7_576 5_667 ?
Sc4 Ru3 Ru1 68.84(2) . 5_667 ?
Sc4 Ru3 Ru1 68.84(2) 1_556 5_667 ?
Ru2 Ru3 Ru1 173.334(17) 3_656 5_667 ?
Sc4 Ru3 Ru1 115.43(2) 7_575 5_667 ?
Sc4 Ru3 Ru1 115.43(2) 7_576 5_667 ?
Ru1 Ru3 Ru1 59.220(14) . 5_667 ?
Ru3 Sc4 Ru3 69.69(3) . 1_554 ?
Ru3 Sc4 Ru2 148.66(4) . . ?
Ru3 Sc4 Ru2 102.573(18) 1_554 . ?
Ru3 Sc4 Ru2 102.573(18) . 1_556 ?
Ru3 Sc4 Ru2 148.66(4) 1_554 1_556 ?
Ru2 Sc4 Ru2 67.69(3) . 1_556 ?
Ru3 Sc4 B2 49.42(8) . 7_576 ?
Ru3 Sc4 B2 49.42(8) 1_554 7_576 ?
Ru2 Sc4 B2 146.152(13) . 7_576 ?
Ru2 Sc4 B2 146.152(13) 1_556 7_576 ?
Ru3 Sc4 B2 145.116(15) . 1_556 ?
Ru3 Sc4 B2 145.116(15) 1_554 1_556 ?
Ru2 Sc4 B2 48.04(9) . 1_556 ?
Ru2 Sc4 B2 48.04(9) 1_556 1_556 ?
B2 Sc4 B2 144.22(14) 7_576 1_556 ?
Ru3 Sc4 Ru3 104.067(18) . 7_675 ?
Ru3 Sc4 Ru3 150.61(4) 1_554 7_675 ?
Ru2 Sc4 Ru3 96.47(3) . 7_675 ?
Ru2 Sc4 Ru3 60.017(18) 1_556 7_675 ?
B2 Sc4 Ru3 103.97(11) 7_576 7_675 ?
B2 Sc4 Ru3 48.44(9) 1_556 7_675 ?
Ru3 Sc4 Ru3 150.61(4) . 7_674 ?
Ru3 Sc4 Ru3 104.067(17) 1_554 7_674 ?
Ru2 Sc4 Ru3 60.017(18) . 7_674 ?
Ru2 Sc4 Ru3 96.47(3) 1_556 7_674 ?
B2 Sc4 Ru3 103.97(11) 7_576 7_674 ?
B2 Sc4 Ru3 48.44(9) 1_556 7_674 ?
Ru3 Sc4 Ru3 66.71(2) 7_675 7_674 ?
Ru3 Sc4 B1 47.58(8) . . ?
Ru3 Sc4 B1 47.58(8) 1_554 . ?
Ru2 Sc4 B1 104.14(11) . . ?
Ru2 Sc4 B1 104.14(11) 1_556 . ?
B2 Sc4 B1 72.30(18) 7_576 . ?
B2 Sc4 B1 143.49(19) 1_556 . ?
Ru3 Sc4 B1 146.635(13) 7_675 . ?
Ru3 Sc4 B1 146.635(13) 7_674 . ?
Ru3 Sc4 B1 106.48(10) . 7_675 ?
Ru3 Sc4 B1 106.48(10) 1_554 7_675 ?
Ru2 Sc4 B1 104.83(10) . 7_675 ?
Ru2 Sc4 B1 104.83(10) 1_556 7_675 ?
B2 Sc4 B1 72.65(19) 7_576 7_675 ?
B2 Sc4 B1 71.57(17) 1_556 7_675 ?
Ru3 Sc4 B1 46.27(8) 7_675 7_675 ?
Ru3 Sc4 B1 46.27(8) 7_674 7_675 ?
B1 Sc4 B1 144.95(15) . 7_675 ?
Ru3 Sc4 B2 103.76(10) . 5_765 ?
Ru3 Sc4 B2 103.76(10) 1_554 5_765 ?
Ru2 Sc4 B2 47.11(8) . 5_765 ?
Ru2 Sc4 B2 47.11(8) 1_556 5_765 ?
B2 Sc4 B2 144.42(9) 7_576 5_765 ?
B2 Sc4 B2 71.4(2) 1_556 5_765 ?
Ru3 Sc4 B2 105.60(10) 7_675 5_765 ?
Ru3 Sc4 B2 105.60(10) 7_674 5_765 ?
B1 Sc4 B2 72.12(17) . 5_765 ?
B1 Sc4 B2 142.93(18) 7_675 5_765 ?
Ru3 Sc4 Sc4 55.156(13) . 1_556 ?
Ru3 Sc4 Sc4 124.845(13) 1_554 1_556 ?
Ru2 Sc4 Sc4 123.843(13) . 1_556 ?
Ru2 Sc4 Sc4 56.156(13) 1_556 1_556 ?
B2 Sc4 Sc4 90.0 7_576 1_556 ?
B2 Sc4 Sc4 90.0 1_556 1_556 ?
Ru3 Sc4 Sc4 56.646(12) 7_675 1_556 ?
Ru3 Sc4 Sc4 123.354(12) 7_674 1_556 ?
B1 Sc4 Sc4 90.0 . 1_556 ?
B1 Sc4 Sc4 90.0 7_675 1_556 ?
B2 Sc4 Sc4 90.0 5_765 1_556 ?

_refine_diff_density_max         1.343
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.250


_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_a
_database_code_depnum_ccdc_archive 'CCDC 2118063'
loop_
_audit_author_name
_audit_author_address
'Jacob Hickey'
;University of Houston 
United States of America
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Sc2Ru5B4
_chemical_name_common            Sc2Ru5B4
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B4 Ru5 Sc2'
_chemical_formula_weight         638.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.4743(2)
_cell_length_b                   9.9738(2)
_cell_length_c                   2.99850(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     253.436(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3974
_cell_measurement_theta_min      6.309
_cell_measurement_theta_max      56.633

_exptl_crystal_description       plate
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    8.367
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   0.0102
_exptl_transmission_factor_max   0.0338
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    16.846
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
U. APEX2 (Version 2014.11-0), Bruker AXS Inc., Madison,
Wisconsin, 2014.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'automatic diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3778
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         4.086
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             369
_reflns_number_gt                369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+1.0709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0146(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         369
_refine_ls_number_parameters     37
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0500
_refine_ls_wR_factor_gt          0.0500
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.59569(4) 0.26207(4) 1.000000 0.01438(19) Uani 1 2 d S T P . .
B1 B 1.1488(6) 0.3973(6) 0.500000 0.0145(11) Uani 1 2 d S T P . .
Ru02 Ru 1.000000 0.500000 0.000000 0.0141(2) Uani 0.998(3) 4 d S T P . .
B2 B 0.5347(7) 0.4104(7) 0.500000 0.0225(12) Uani 1 2 d S T P . .
Ru03 Ru 0.33922(4) 0.45209(4) 1.000000 0.01474(19) Uani 1 2 d S T P . .
Sc04 Sc 0.84241(10) 0.31870(10) 0.500000 0.0161(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 B2 2.169(5) . ?
Ru01 B2 2.169(5) 1_556 ?
Ru01 B1 2.231(4) 7_565 ?
Ru01 B1 2.231(4) 7_566 ?
Ru01 Sc04 2.6340(8) 1_556 ?
Ru01 Sc04 2.6340(8) . ?
Ru01 Ru02 2.7367(4) 3_646 ?
Ru01 Sc04 2.7393(8) 7_565 ?
Ru01 Sc04 2.7393(8) 7_566 ?
Ru01 Ru03 2.8838(5) . ?
Ru01 Ru03 2.9038(5) 5_667 ?
Ru01 Ru03 2.9701(5) 7_665 ?
B1 Ru02 2.211(4) . ?
B1 Ru02 2.211(4) 1_556 ?
B1 Ru03 2.269(4) 1_655 ?
B1 Ru03 2.269(4) 1_654 ?
B1 Sc04 2.708(6) 7_665 ?
B1 Sc04 2.713(5) . ?
B1 Sc04 2.834(6) 5_766 ?
Ru02 Sc04 2.7020(8) 5_766 ?
Ru02 Sc04 2.7020(8) 1_554 ?
Ru02 Sc04 2.7020(8) 5_765 ?
Ru02 Sc04 2.7020(8) . ?
Ru02 Ru03 2.9141(4) 1_654 ?
Ru02 Ru03 2.9141(4) 5_666 ?
B2 B2 1.882(13) 5_666 ?
B2 Ru03 2.273(5) 1_554 ?
B2 Ru03 2.273(5) . ?
B2 Ru03 2.296(5) 5_667 ?
B2 Ru03 2.296(5) 5_666 ?
B2 Sc04 2.763(6) . ?
B2 Sc04 2.806(7) 7_565 ?
Ru03 Ru03 2.8877(7) 5_667 ?
Ru03 Ru03 2.99850(10) 1_554 ?
Sc04 Sc04 2.99850(10) 1_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 Ru01 B2 87.5(2) . 1_556 ?
B2 Ru01 B1 93.98(15) . 7_565 ?
B2 Ru01 B1 177.1(2) 1_556 7_565 ?
B2 Ru01 B1 177.1(2) . 7_566 ?
B2 Ru01 B1 93.98(15) 1_556 7_566 ?
B1 Ru01 B1 84.45(19) 7_565 7_566 ?
B2 Ru01 Sc04 115.88(16) . 1_556 ?
B2 Ru01 Sc04 69.48(16) 1_556 1_556 ?
B1 Ru01 Sc04 112.03(13) 7_565 1_556 ?
B1 Ru01 Sc04 67.05(13) 7_566 1_556 ?
B2 Ru01 Sc04 69.48(16) . . ?
B2 Ru01 Sc04 115.88(16) 1_556 . ?
B1 Ru01 Sc04 67.05(13) 7_565 . ?
B1 Ru01 Sc04 112.03(13) 7_566 . ?
Sc04 Ru01 Sc04 69.39(2) 1_556 . ?
B2 Ru01 Ru02 125.50(15) . 3_646 ?
B2 Ru01 Ru02 125.50(15) 1_556 3_646 ?
B1 Ru01 Ru02 51.64(12) 7_565 3_646 ?
B1 Ru01 Ru02 51.64(12) 7_566 3_646 ?
Sc04 Ru01 Ru02 116.11(2) 1_556 3_646 ?
Sc04 Ru01 Ru02 116.11(2) . 3_646 ?
B2 Ru01 Sc04 68.61(16) . 7_565 ?
B2 Ru01 Sc04 113.08(16) 1_556 7_565 ?
B1 Ru01 Sc04 65.22(13) 7_565 7_565 ?
B1 Ru01 Sc04 108.45(13) 7_566 7_565 ?
Sc04 Ru01 Sc04 175.231(17) 1_556 7_565 ?
Sc04 Ru01 Sc04 111.931(8) . 7_565 ?
Ru02 Ru01 Sc04 59.13(2) 3_646 7_565 ?
B2 Ru01 Sc04 113.08(16) . 7_566 ?
B2 Ru01 Sc04 68.61(16) 1_556 7_566 ?
B1 Ru01 Sc04 108.45(13) 7_565 7_566 ?
B1 Ru01 Sc04 65.22(13) 7_566 7_566 ?
Sc04 Ru01 Sc04 111.931(8) 1_556 7_566 ?
Sc04 Ru01 Sc04 175.231(17) . 7_566 ?
Ru02 Ru01 Sc04 59.13(2) 3_646 7_566 ?
Sc04 Ru01 Sc04 66.36(2) 7_565 7_566 ?
B2 Ru01 Ru03 51.10(14) . . ?
B2 Ru01 Ru03 51.10(14) 1_556 . ?
B1 Ru01 Ru03 128.35(11) 7_565 . ?
B1 Ru01 Ru03 128.35(11) 7_566 . ?
Sc04 Ru01 Ru03 117.21(2) 1_556 . ?
Sc04 Ru01 Ru03 117.21(2) . . ?
Ru02 Ru01 Ru03 113.852(14) 3_646 . ?
Sc04 Ru01 Ru03 66.59(2) 7_565 . ?
Sc04 Ru01 Ru03 66.59(2) 7_566 . ?
B2 Ru01 Ru03 51.37(15) . 5_667 ?
B2 Ru01 Ru03 51.37(14) 1_556 5_667 ?
B1 Ru01 Ru03 131.39(12) 7_565 5_667 ?
B1 Ru01 Ru03 131.39(12) 7_566 5_667 ?
Sc04 Ru01 Ru03 68.82(2) 1_556 5_667 ?
Sc04 Ru01 Ru03 68.82(2) . 5_667 ?
Ru02 Ru01 Ru03 173.713(17) 3_646 5_667 ?
Sc04 Ru01 Ru03 115.95(2) 7_565 5_667 ?
Sc04 Ru01 Ru03 115.95(2) 7_566 5_667 ?
Ru03 Ru01 Ru03 59.861(15) . 5_667 ?
B2 Ru01 Ru03 131.01(13) . 7_665 ?
B2 Ru01 Ru03 131.01(13) 1_556 7_665 ?
B1 Ru01 Ru03 49.26(11) 7_565 7_665 ?
B1 Ru01 Ru03 49.26(11) 7_566 7_665 ?
Sc04 Ru01 Ru03 66.59(2) 1_556 7_665 ?
Sc04 Ru01 Ru03 66.59(2) . 7_665 ?
Ru02 Ru01 Ru03 61.250(11) 3_646 7_665 ?
Sc04 Ru01 Ru03 109.45(2) 7_565 7_665 ?
Sc04 Ru01 Ru03 109.45(2) 7_566 7_665 ?
Ru03 Ru01 Ru03 175.102(17) . 7_665 ?
Ru03 Ru01 Ru03 125.037(13) 5_667 7_665 ?
Ru02 B1 Ru02 85.39(19) . 1_556 ?
Ru02 B1 Ru01 76.07(8) . 7_664 ?
Ru02 B1 Ru01 132.1(2) 1_556 7_664 ?
Ru02 B1 Ru01 132.1(2) . 7_665 ?
Ru02 B1 Ru01 76.07(8) 1_556 7_665 ?
Ru01 B1 Ru01 84.45(19) 7_664 7_665 ?
Ru02 B1 Ru03 137.9(3) . 1_655 ?
Ru02 B1 Ru03 81.14(9) 1_556 1_655 ?
Ru01 B1 Ru03 139.4(3) 7_664 1_655 ?
Ru01 B1 Ru03 82.60(9) 7_665 1_655 ?
Ru02 B1 Ru03 81.14(9) . 1_654 ?
Ru02 B1 Ru03 137.9(3) 1_556 1_654 ?
Ru01 B1 Ru03 82.60(9) 7_664 1_654 ?
Ru01 B1 Ru03 139.4(3) 7_665 1_654 ?
Ru03 B1 Ru03 82.71(17) 1_655 1_654 ?
Ru02 B1 Sc04 135.58(12) . 7_665 ?
Ru02 B1 Sc04 135.58(12) 1_556 7_665 ?
Ru01 B1 Sc04 63.60(14) 7_664 7_665 ?
Ru01 B1 Sc04 63.60(14) 7_665 7_665 ?
Ru03 B1 Sc04 76.17(14) 1_655 7_665 ?
Ru03 B1 Sc04 76.17(14) 1_654 7_665 ?
Ru02 B1 Sc04 65.65(13) . . ?
Ru02 B1 Sc04 65.65(13) 1_556 . ?
Ru01 B1 Sc04 66.47(13) 7_664 . ?
Ru01 B1 Sc04 66.47(13) 7_665 . ?
Ru03 B1 Sc04 138.61(9) 1_655 . ?
Ru03 B1 Sc04 138.61(9) 1_654 . ?
Sc04 B1 Sc04 110.49(19) 7_665 . ?
Ru02 B1 Sc04 63.37(14) . 5_766 ?
Ru02 B1 Sc04 63.37(14) 1_556 5_766 ?
Ru01 B1 Sc04 135.85(12) 7_664 5_766 ?
Ru01 B1 Sc04 135.85(12) 7_665 5_766 ?
Ru03 B1 Sc04 74.97(15) 1_655 5_766 ?
Ru03 B1 Sc04 74.97(15) 1_654 5_766 ?
Sc04 B1 Sc04 141.2(2) 7_665 5_766 ?
Sc04 B1 Sc04 108.30(19) . 5_766 ?
B1 Ru02 B1 180.0 . 5_765 ?
B1 Ru02 B1 94.61(19) . 5_766 ?
B1 Ru02 B1 85.39(19) 5_765 5_766 ?
B1 Ru02 B1 85.39(19) . 1_554 ?
B1 Ru02 B1 94.61(19) 5_765 1_554 ?
B1 Ru02 B1 180.0 5_766 1_554 ?
B1 Ru02 Sc04 69.62(14) . 5_766 ?
B1 Ru02 Sc04 110.38(14) 5_765 5_766 ?
B1 Ru02 Sc04 66.15(13) 5_766 5_766 ?
B1 Ru02 Sc04 113.85(13) 1_554 5_766 ?
B1 Ru02 Sc04 110.38(14) . 1_554 ?
B1 Ru02 Sc04 69.62(14) 5_765 1_554 ?
B1 Ru02 Sc04 113.85(13) 5_766 1_554 ?
B1 Ru02 Sc04 66.15(13) 1_554 1_554 ?
Sc04 Ru02 Sc04 180.0 5_766 1_554 ?
B1 Ru02 Sc04 113.85(13) . 5_765 ?
B1 Ru02 Sc04 66.15(13) 5_765 5_765 ?
B1 Ru02 Sc04 110.38(14) 5_766 5_765 ?
B1 Ru02 Sc04 69.62(14) 1_554 5_765 ?
Sc04 Ru02 Sc04 67.40(2) 5_766 5_765 ?
Sc04 Ru02 Sc04 112.60(2) 1_554 5_765 ?
B1 Ru02 Sc04 66.15(13) . . ?
B1 Ru02 Sc04 113.85(13) 5_765 . ?
B1 Ru02 Sc04 69.62(14) 5_766 . ?
B1 Ru02 Sc04 110.38(14) 1_554 . ?
Sc04 Ru02 Sc04 112.60(2) 5_766 . ?
Sc04 Ru02 Sc04 67.40(2) 1_554 . ?
Sc04 Ru02 Sc04 180.0 5_765 . ?
B1 Ru02 Ru01 52.30(13) . 7_664 ?
B1 Ru02 Ru01 127.70(13) 5_765 7_664 ?
B1 Ru02 Ru01 127.70(13) 5_766 7_664 ?
B1 Ru02 Ru01 52.30(13) 1_554 7_664 ?
Sc04 Ru02 Ru01 119.52(2) 5_766 7_664 ?
Sc04 Ru02 Ru01 60.48(2) 1_554 7_664 ?
Sc04 Ru02 Ru01 119.52(2) 5_765 7_664 ?
Sc04 Ru02 Ru01 60.48(2) . 7_664 ?
B1 Ru02 Ru01 127.70(13) . 3_656 ?
B1 Ru02 Ru01 52.30(13) 5_765 3_656 ?
B1 Ru02 Ru01 52.30(13) 5_766 3_656 ?
B1 Ru02 Ru01 127.70(13) 1_554 3_656 ?
Sc04 Ru02 Ru01 60.48(2) 5_766 3_656 ?
Sc04 Ru02 Ru01 119.52(2) 1_554 3_656 ?
Sc04 Ru02 Ru01 60.48(2) 5_765 3_656 ?
Sc04 Ru02 Ru01 119.52(2) . 3_656 ?
Ru01 Ru02 Ru01 180.0 7_664 3_656 ?
B1 Ru02 Ru03 50.30(11) . 1_654 ?
B1 Ru02 Ru03 129.70(11) 5_765 1_654 ?
B1 Ru02 Ru03 129.70(11) 5_766 1_654 ?
B1 Ru02 Ru03 50.30(11) 1_554 1_654 ?
Sc04 Ru02 Ru03 67.80(2) 5_766 1_654 ?
Sc04 Ru02 Ru03 112.20(2) 1_554 1_654 ?
Sc04 Ru02 Ru03 67.80(2) 5_765 1_654 ?
Sc04 Ru02 Ru03 112.20(2) . 1_654 ?
Ru01 Ru02 Ru03 63.326(11) 7_664 1_654 ?
Ru01 Ru02 Ru03 116.674(11) 3_656 1_654 ?
B1 Ru02 Ru03 129.70(11) . 5_666 ?
B1 Ru02 Ru03 50.30(11) 5_765 5_666 ?
B1 Ru02 Ru03 50.30(11) 5_766 5_666 ?
B1 Ru02 Ru03 129.70(11) 1_554 5_666 ?
Sc04 Ru02 Ru03 112.20(2) 5_766 5_666 ?
Sc04 Ru02 Ru03 67.80(2) 1_554 5_666 ?
Sc04 Ru02 Ru03 112.20(2) 5_765 5_666 ?
Sc04 Ru02 Ru03 67.80(2) . 5_666 ?
Ru01 Ru02 Ru03 116.674(11) 7_664 5_666 ?
Ru01 Ru02 Ru03 63.326(11) 3_656 5_666 ?
Ru03 Ru02 Ru03 180.0 1_654 5_666 ?
B2 B2 Ru01 136.25(12) 5_666 1_554 ?
B2 B2 Ru01 136.25(12) 5_666 . ?
Ru01 B2 Ru01 87.5(2) 1_554 . ?
B2 B2 Ru03 66.3(3) 5_666 1_554 ?
Ru01 B2 Ru03 80.95(10) 1_554 1_554 ?
Ru01 B2 Ru03 139.0(3) . 1_554 ?
B2 B2 Ru03 66.3(3) 5_666 . ?
Ru01 B2 Ru03 139.0(3) 1_554 . ?
Ru01 B2 Ru03 80.95(10) . . ?
Ru03 B2 Ru03 82.6(2) 1_554 . ?
B2 B2 Ru03 65.0(3) 5_666 5_667 ?
Ru01 B2 Ru03 138.4(3) 1_554 5_667 ?
Ru01 B2 Ru03 81.09(10) . 5_667 ?
Ru03 B2 Ru03 131.3(3) 1_554 5_667 ?
Ru03 B2 Ru03 78.41(11) . 5_667 ?
B2 B2 Ru03 65.0(3) 5_666 5_666 ?
Ru01 B2 Ru03 81.09(10) 1_554 5_666 ?
Ru01 B2 Ru03 138.4(3) . 5_666 ?
Ru03 B2 Ru03 78.41(11) 1_554 5_666 ?
Ru03 B2 Ru03 131.3(3) . 5_666 ?
Ru03 B2 Ru03 81.5(2) 5_667 5_666 ?
B2 B2 Sc04 127.5(5) 5_666 . ?
Ru01 B2 Sc04 63.21(15) 1_554 . ?
Ru01 B2 Sc04 63.21(15) . . ?
Ru03 B2 Sc04 138.45(11) 1_554 . ?
Ru03 B2 Sc04 138.45(11) . . ?
Ru03 B2 Sc04 76.02(17) 5_667 . ?
Ru03 B2 Sc04 76.02(17) 5_666 . ?
B2 B2 Sc04 126.3(5) 5_666 7_565 ?
Ru01 B2 Sc04 65.37(16) 1_554 7_565 ?
Ru01 B2 Sc04 65.37(16) . 7_565 ?
Ru03 B2 Sc04 74.10(17) 1_554 7_565 ?
Ru03 B2 Sc04 74.09(17) . 7_565 ?
Ru03 B2 Sc04 139.18(11) 5_667 7_565 ?
Ru03 B2 Sc04 139.18(11) 5_666 7_565 ?
Sc04 B2 Sc04 106.2(2) . 7_565 ?
B1 Ru03 B1 82.71(17) 1_455 1_456 ?
B1 Ru03 B2 92.19(16) 1_455 . ?
B1 Ru03 B2 155.5(2) 1_456 . ?
B1 Ru03 B2 155.5(2) 1_455 1_556 ?
B1 Ru03 B2 92.19(16) 1_456 1_556 ?
B2 Ru03 B2 82.6(2) . 1_556 ?
B1 Ru03 B2 155.0(2) 1_455 5_667 ?
B1 Ru03 B2 92.49(15) 1_456 5_667 ?
B2 Ru03 B2 101.59(11) . 5_667 ?
B2 Ru03 B2 48.7(3) 1_556 5_667 ?
B1 Ru03 B2 92.49(15) 1_455 5_666 ?
B1 Ru03 B2 155.0(2) 1_456 5_666 ?
B2 Ru03 B2 48.7(3) . 5_666 ?
B2 Ru03 B2 101.59(11) 1_556 5_666 ?
B2 Ru03 B2 81.5(2) 5_667 5_666 ?
B1 Ru03 Ru01 112.18(14) 1_455 . ?
B1 Ru03 Ru01 112.18(14) 1_456 . ?
B2 Ru03 Ru01 47.95(13) . . ?
B2 Ru03 Ru01 47.95(13) 1_556 . ?
B2 Ru03 Ru01 92.40(16) 5_667 . ?
B2 Ru03 Ru01 92.40(16) 5_666 . ?
B1 Ru03 Ru03 138.64(9) 1_455 5_667 ?
B1 Ru03 Ru03 138.64(9) 1_456 5_667 ?
B2 Ru03 Ru03 51.16(14) . 5_667 ?
B2 Ru03 Ru03 51.16(14) 1_556 5_667 ?
B2 Ru03 Ru03 50.43(13) 5_667 5_667 ?
B2 Ru03 Ru03 50.43(13) 5_666 5_667 ?
Ru01 Ru03 Ru03 60.413(15) . 5_667 ?
B1 Ru03 Ru01 111.81(14) 1_455 5_667 ?
B1 Ru03 Ru01 111.81(14) 1_456 5_667 ?
B2 Ru03 Ru01 92.37(17) . 5_667 ?
B2 Ru03 Ru01 92.37(17) 1_556 5_667 ?
B2 Ru03 Ru01 47.54(13) 5_667 5_667 ?
B2 Ru03 Ru01 47.54(13) 5_666 5_667 ?
Ru01 Ru03 Ru01 120.138(15) . 5_667 ?
Ru03 Ru03 Ru01 59.725(16) 5_667 5_667 ?
B1 Ru03 Ru02 48.56(11) 1_455 1_456 ?
B1 Ru03 Ru02 48.56(11) 1_456 1_456 ?
B2 Ru03 Ru02 138.50(11) . 1_456 ?
B2 Ru03 Ru02 138.50(11) 1_556 1_456 ?
B2 Ru03 Ru02 111.17(15) 5_667 1_456 ?
B2 Ru03 Ru02 111.17(15) 5_666 1_456 ?
Ru01 Ru03 Ru02 148.349(17) . 1_456 ?
Ru03 Ru03 Ru02 151.24(2) 5_667 1_456 ?
Ru01 Ru03 Ru02 91.513(14) 5_667 1_456 ?
B1 Ru03 Ru01 48.15(11) 1_455 7_565 ?
B1 Ru03 Ru01 48.15(11) 1_456 7_565 ?
B2 Ru03 Ru01 112.00(16) . 7_565 ?
B2 Ru03 Ru01 112.00(16) 1_556 7_565 ?
B2 Ru03 Ru01 138.86(11) 5_667 7_565 ?
B2 Ru03 Ru01 138.86(11) 5_666 7_565 ?
Ru01 Ru03 Ru01 92.925(12) . 7_565 ?
Ru03 Ru03 Ru01 153.34(2) 5_667 7_565 ?
Ru01 Ru03 Ru01 146.937(16) 5_667 7_565 ?
Ru02 Ru03 Ru01 55.424(10) 1_456 7_565 ?
B1 Ru03 Ru03 48.65(9) 1_455 1_554 ?
B1 Ru03 Ru03 131.35(9) 1_456 1_554 ?
B2 Ru03 Ru03 48.72(11) . 1_554 ?
B2 Ru03 Ru03 131.28(11) 1_556 1_554 ?
B2 Ru03 Ru03 130.76(11) 5_667 1_554 ?
B2 Ru03 Ru03 49.24(11) 5_666 1_554 ?
Ru01 Ru03 Ru03 90.0 . 1_554 ?
Ru03 Ru03 Ru03 90.0 5_667 1_554 ?
Ru01 Ru03 Ru03 90.0 5_667 1_554 ?
Ru02 Ru03 Ru03 90.0 1_456 1_554 ?
Ru01 Ru03 Ru03 90.0 7_565 1_554 ?
Ru01 Sc04 Ru01 69.39(2) 1_554 . ?
Ru01 Sc04 Ru02 148.39(4) 1_554 1_556 ?
Ru01 Sc04 Ru02 102.709(16) . 1_556 ?
Ru01 Sc04 Ru02 102.708(16) 1_554 . ?
Ru01 Sc04 Ru02 148.39(4) . . ?
Ru02 Sc04 Ru02 67.40(2) 1_556 . ?
Ru01 Sc04 B1 49.35(7) 1_554 7_565 ?
Ru01 Sc04 B1 49.35(7) . 7_565 ?
Ru02 Sc04 B1 146.290(11) 1_556 7_565 ?
Ru02 Sc04 B1 146.290(11) . 7_565 ?
Ru01 Sc04 B1 145.271(13) 1_554 . ?
Ru01 Sc04 B1 145.271(13) . . ?
Ru02 Sc04 B1 48.20(8) 1_556 . ?
Ru02 Sc04 B1 48.20(8) . . ?
B1 Sc04 B1 144.08(13) 7_565 . ?
Ru01 Sc04 Ru01 150.51(4) 1_554 7_665 ?
Ru01 Sc04 Ru01 104.321(15) . 7_665 ?
Ru02 Sc04 Ru01 60.386(16) 1_556 7_665 ?
Ru02 Sc04 Ru01 96.50(3) . 7_665 ?
B1 Sc04 Ru01 103.93(10) 7_565 7_665 ?
B1 Sc04 Ru01 48.31(8) . 7_665 ?
Ru01 Sc04 Ru01 104.322(15) 1_554 7_664 ?
Ru01 Sc04 Ru01 150.51(4) . 7_664 ?
Ru02 Sc04 Ru01 96.50(3) 1_556 7_664 ?
Ru02 Sc04 Ru01 60.386(16) . 7_664 ?
B1 Sc04 Ru01 103.93(10) 7_565 7_664 ?
B1 Sc04 Ru01 48.31(8) . 7_664 ?
Ru01 Sc04 Ru01 66.36(2) 7_665 7_664 ?
Ru01 Sc04 B2 47.30(9) 1_554 . ?
Ru01 Sc04 B2 47.30(9) . . ?
Ru02 Sc04 B2 104.19(12) 1_556 . ?
Ru02 Sc04 B2 104.18(12) . . ?
B1 Sc04 B2 72.03(17) 7_565 . ?
B1 Sc04 B2 143.89(18) . . ?
Ru01 Sc04 B2 146.797(12) 7_665 . ?
Ru01 Sc04 B2 146.797(12) 7_664 . ?
Ru01 Sc04 B2 106.64(11) 1_554 7_665 ?
Ru01 Sc04 B2 106.64(11) . 7_665 ?
Ru02 Sc04 B2 104.94(11) 1_556 7_665 ?
Ru02 Sc04 B2 104.94(11) . 7_665 ?
B1 Sc04 B2 72.78(18) 7_565 7_665 ?
B1 Sc04 B2 71.30(17) . 7_665 ?
Ru01 Sc04 B2 46.02(8) 7_665 7_665 ?
Ru01 Sc04 B2 46.02(8) 7_664 7_665 ?
B2 Sc04 B2 144.81(17) . 7_665 ?
Ru01 Sc04 B1 103.60(9) 1_554 5_766 ?
Ru01 Sc04 B1 103.60(9) . 5_766 ?
Ru02 Sc04 B1 47.01(7) 1_556 5_766 ?
Ru02 Sc04 B1 47.01(7) . 5_766 ?
B1 Sc04 B1 144.21(9) 7_565 5_766 ?
B1 Sc04 B1 71.70(19) . 5_766 ?
Ru01 Sc04 B1 105.87(9) 7_665 5_766 ?
Ru01 Sc04 B1 105.87(9) 7_664 5_766 ?
B2 Sc04 B1 72.18(18) . 5_766 ?
B2 Sc04 B1 143.01(18) 7_665 5_766 ?
Ru01 Sc04 Sc04 124.694(11) 1_554 1_556 ?
Ru01 Sc04 Sc04 55.306(11) . 1_556 ?
Ru02 Sc04 Sc04 56.299(11) 1_556 1_556 ?
Ru02 Sc04 Sc04 123.701(11) . 1_556 ?
B1 Sc04 Sc04 90.0 7_565 1_556 ?
B1 Sc04 Sc04 90.0 . 1_556 ?
Ru01 Sc04 Sc04 56.818(11) 7_665 1_556 ?
Ru01 Sc04 Sc04 123.183(11) 7_664 1_556 ?
B2 Sc04 Sc04 90.000(1) . 1_556 ?
B2 Sc04 Sc04 90.0 7_665 1_556 ?
B1 Sc04 Sc04 90.0 5_766 1_556 ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.273


_exptl_crystal_recrystallization_method 'From the Melt'
