# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

  
data_NbRuAs 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'As Nb Ru' 
_chemical_formula_weight          268.90 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'As'  'As'   0.0499   2.0058 
 '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' 
 'Nb'  'Nb'  -2.0727   0.6215 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pnma 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
  
_cell_length_a                    6.4379(11) 
_cell_length_b                    3.8708(7) 
_cell_length_c                    7.3606(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      183.42(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     829 
_cell_measurement_theta_min       4.21 
_cell_measurement_theta_max       29.73 
  
_exptl_crystal_description        'irregular' 
_exptl_crystal_colour             'silver-grey' 
_exptl_crystal_size_max           0.08 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     9.737 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              472 
_exptl_absorpt_coefficient_mu     31.817 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.1851 
_exptl_absorpt_correction_T_max   0.2991 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       200(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1499 
_diffrn_reflns_av_R_equivalents   0.0284 
_diffrn_reflns_av_sigmaI/netI     0.0218 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -5 
_diffrn_reflns_limit_k_max        5 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          4.21 
_diffrn_reflns_theta_max          29.73 
_reflns_number_total              298 
_reflns_number_gt                 285 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX II' 
_computing_cell_refinement        'Bruker APEX II' 
_computing_data_reduction         'Bruker APEX II' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0272P)²+0.8543P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    . 
_refine_ls_hydrogen_treatment     . 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0230(17) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          298 
_refine_ls_number_parameters      20 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0228 
_refine_ls_R_factor_gt            0.0222 
_refine_ls_wR_factor_ref          0.0539 
_refine_ls_wR_factor_gt           0.0538 
_refine_ls_goodness_of_fit_ref    1.169 
_refine_ls_restrained_S_all       1.169 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Nb1 Nb 0.02518(10) 0.2500 0.67663(9) 0.0079(2) Uani 1 2 d S . . 
Ru1 Ru 0.14400(9) 0.2500 0.06130(8) 0.0074(2) Uani 1 2 d S . . 
As1 As 0.26336(11) 0.2500 0.37638(10) 0.0070(2) Uani 1 2 d S . . 
  
  
_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 
Nb1 As1 2.6899(10) . ? 
Nb1 As1 2.7108(8) 5_556 ? 
Nb1 As1 2.7108(8) 5_566 ? 
Nb1 As1 2.7859(7) 2_565 ? 
Nb1 As1 2.7859(7) 2 ? 
Nb1 Ru1 2.9329(10) 1_556 ? 
Nb1 Ru1 2.9417(7) 5_566 ? 
Nb1 Ru1 2.9417(7) 5_556 ? 
Nb1 Ru1 3.0004(7) 2_565 ? 
Nb1 Ru1 3.0004(7) 2 ? 
Nb1 Ru1 3.0148(9) 6_556 ? 
Nb1 Nb1 3.2575(11) 5_556 ? 
Ru1 As1 2.4401(6) 2_554 ? 
Ru1 As1 2.4401(6) 2_564 ? 
Ru1 As1 2.4432(10) . ? 
Ru1 As1 2.4930(10) 6_556 ? 
Ru1 Ru1 2.8280(9) 5 ? 
Ru1 Ru1 2.8280(9) 5_565 ? 
Ru1 Nb1 2.9329(10) 1_554 ? 
Ru1 Nb1 2.9416(7) 5_566 ? 
Ru1 Nb1 2.9416(7) 5_556 ? 
Ru1 Nb1 3.0004(7) 2_564 ? 
Ru1 Nb1 3.0004(7) 2_554 ? 
Ru1 Nb1 3.0148(9) 6_656 ? 
As1 Ru1 2.4401(6) 2_565 ? 
As1 Ru1 2.4401(6) 2 ? 
As1 Ru1 2.4931(10) 6_656 ? 
As1 Nb1 2.7108(8) 5_556 ? 
As1 Nb1 2.7108(8) 5_566 ? 
As1 Nb1 2.7858(7) 2_554 ? 
As1 Nb1 2.7858(7) 2_564 ? 
  
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 
As1 Nb1 As1 105.81(3) . 5_556 ? 
As1 Nb1 As1 105.81(3) . 5_566 ? 
As1 Nb1 As1 91.11(3) 5_556 5_566 ? 
As1 Nb1 As1 98.92(2) . 2_565 ? 
As1 Nb1 As1 155.07(3) 5_556 2_565 ? 
As1 Nb1 As1 85.114(18) 5_566 2_565 ? 
As1 Nb1 As1 98.92(2) . 2 ? 
As1 Nb1 As1 85.114(18) 5_556 2 ? 
As1 Nb1 As1 155.07(3) 5_566 2 ? 
As1 Nb1 As1 88.01(3) 2_565 2 ? 
As1 Nb1 Ru1 130.13(3) . 1_556 ? 
As1 Nb1 Ru1 108.52(3) 5_556 1_556 ? 
As1 Nb1 Ru1 108.52(3) 5_566 1_556 ? 
As1 Nb1 Ru1 50.433(17) 2_565 1_556 ? 
As1 Nb1 Ru1 50.433(17) 2 1_556 ? 
As1 Nb1 Ru1 138.578(13) . 5_566 ? 
As1 Nb1 Ru1 108.08(3) 5_556 5_566 ? 
As1 Nb1 Ru1 51.02(2) 5_566 5_566 ? 
As1 Nb1 Ru1 51.52(2) 2_565 5_566 ? 
As1 Nb1 Ru1 106.97(3) 2 5_566 ? 
Ru1 Nb1 Ru1 57.553(19) 1_556 5_566 ? 
As1 Nb1 Ru1 138.578(13) . 5_556 ? 
As1 Nb1 Ru1 51.02(2) 5_556 5_556 ? 
As1 Nb1 Ru1 108.08(3) 5_566 5_556 ? 
As1 Nb1 Ru1 106.97(3) 2_565 5_556 ? 
As1 Nb1 Ru1 51.52(2) 2 5_556 ? 
Ru1 Nb1 Ru1 57.55(2) 1_556 5_556 ? 
Ru1 Nb1 Ru1 82.28(3) 5_566 5_556 ? 
As1 Nb1 Ru1 50.424(17) . 2_565 ? 
As1 Nb1 Ru1 154.99(3) 5_556 2_565 ? 
As1 Nb1 Ru1 89.15(2) 5_566 2_565 ? 
As1 Nb1 Ru1 49.78(2) 2_565 2_565 ? 
As1 Nb1 Ru1 104.51(3) 2 2_565 ? 
Ru1 Nb1 Ru1 95.05(2) 1_556 2_565 ? 
Ru1 Nb1 Ru1 91.373(16) 5_566 2_565 ? 
Ru1 Nb1 Ru1 150.78(3) 5_556 2_565 ? 
As1 Nb1 Ru1 50.424(16) . 2 ? 
As1 Nb1 Ru1 89.15(2) 5_556 2 ? 
As1 Nb1 Ru1 154.99(3) 5_566 2 ? 
As1 Nb1 Ru1 104.51(3) 2_565 2 ? 
As1 Nb1 Ru1 49.78(2) 2 2 ? 
Ru1 Nb1 Ru1 95.048(19) 1_556 2 ? 
Ru1 Nb1 Ru1 150.78(3) 5_566 2 ? 
Ru1 Nb1 Ru1 91.373(16) 5_556 2 ? 
Ru1 Nb1 Ru1 80.34(3) 2_565 2 ? 
As1 Nb1 Ru1 89.24(3) . 6_556 ? 
As1 Nb1 Ru1 50.104(18) 5_556 6_556 ? 
As1 Nb1 Ru1 50.104(19) 5_566 6_556 ? 
As1 Nb1 Ru1 134.777(16) 2_565 6_556 ? 
As1 Nb1 Ru1 134.777(16) 2 6_556 ? 
Ru1 Nb1 Ru1 140.63(3) 1_556 6_556 ? 
Ru1 Nb1 Ru1 94.563(19) 5_566 6_556 ? 
Ru1 Nb1 Ru1 94.563(19) 5_556 6_556 ? 
Ru1 Nb1 Ru1 114.42(2) 2_565 6_556 ? 
Ru1 Nb1 Ru1 114.42(2) 2 6_556 ? 
As1 Nb1 Nb1 53.20(2) . 5_556 ? 
As1 Nb1 Nb1 52.61(2) 5_556 5_556 ? 
As1 Nb1 Nb1 103.95(3) 5_566 5_556 ? 
As1 Nb1 Nb1 151.97(4) 2_565 5_556 ? 
As1 Nb1 Nb1 93.28(2) 2 5_556 ? 
Ru1 Nb1 Nb1 142.799(17) 1_556 5_556 ? 
Ru1 Nb1 Nb1 151.34(4) 5_566 5_556 ? 
Ru1 Nb1 Nb1 95.492(19) 5_556 5_556 ? 
Ru1 Nb1 Nb1 103.18(3) 2_565 5_556 ? 
Ru1 Nb1 Nb1 57.423(19) 2 5_556 ? 
Ru1 Nb1 Nb1 57.00(2) 6_556 5_556 ? 
As1 Ru1 As1 104.97(4) 2_554 2_564 ? 
As1 Ru1 As1 116.91(2) 2_554 . ? 
As1 Ru1 As1 116.91(2) 2_564 . ? 
As1 Ru1 As1 110.05(2) 2_554 6_556 ? 
As1 Ru1 As1 110.05(2) 2_564 6_556 ? 
As1 Ru1 As1 97.73(3) . 6_556 ? 
As1 Ru1 Ru1 55.91(2) 2_554 5 ? 
As1 Ru1 Ru1 121.67(4) 2_564 5 ? 
As1 Ru1 Ru1 120.60(3) . 5 ? 
As1 Ru1 Ru1 54.15(2) 6_556 5 ? 
As1 Ru1 Ru1 121.67(4) 2_554 5_565 ? 
As1 Ru1 Ru1 55.91(2) 2_564 5_565 ? 
As1 Ru1 Ru1 120.60(3) . 5_565 ? 
As1 Ru1 Ru1 54.15(2) 6_556 5_565 ? 
Ru1 Ru1 Ru1 86.37(3) 5 5_565 ? 
As1 Ru1 Nb1 61.66(2) 2_554 1_554 ? 
As1 Ru1 Nb1 61.66(2) 2_564 1_554 ? 
As1 Ru1 Nb1 176.79(3) . 1_554 ? 
As1 Ru1 Nb1 85.48(3) 6_556 1_554 ? 
Ru1 Ru1 Nb1 61.38(2) 5 1_554 ? 
Ru1 Ru1 Nb1 61.38(2) 5_565 1_554 ? 
As1 Ru1 Nb1 168.00(3) 2_554 5_566 ? 
As1 Ru1 Nb1 86.24(2) 2_564 5_566 ? 
As1 Ru1 Nb1 59.60(2) . 5_566 ? 
As1 Ru1 Nb1 61.02(2) 6_556 5_566 ? 
Ru1 Ru1 Nb1 114.63(3) 5 5_566 ? 
Ru1 Ru1 Nb1 61.07(2) 5_565 5_566 ? 
Nb1 Ru1 Nb1 122.447(19) 1_554 5_566 ? 
As1 Ru1 Nb1 86.24(2) 2_554 5_556 ? 
As1 Ru1 Nb1 168.00(3) 2_564 5_556 ? 
As1 Ru1 Nb1 59.60(2) . 5_556 ? 
As1 Ru1 Nb1 61.02(2) 6_556 5_556 ? 
Ru1 Ru1 Nb1 61.07(2) 5 5_556 ? 
Ru1 Ru1 Nb1 114.63(3) 5_565 5_556 ? 
Nb1 Ru1 Nb1 122.45(2) 1_554 5_556 ? 
Nb1 Ru1 Nb1 82.29(3) 5_566 5_556 ? 
As1 Ru1 Nb1 119.73(3) 2_554 2_564 ? 
As1 Ru1 Nb1 58.18(2) 2_564 2_564 ? 
As1 Ru1 Nb1 60.539(19) . 2_564 ? 
As1 Ru1 Nb1 130.22(2) 6_556 2_564 ? 
Ru1 Ru1 Nb1 175.64(3) 5 2_564 ? 
Ru1 Ru1 Nb1 96.558(18) 5_565 2_564 ? 
Nb1 Ru1 Nb1 117.28(2) 1_554 2_564 ? 
Nb1 Ru1 Nb1 69.689(15) 5_566 2_564 ? 
Nb1 Ru1 Nb1 120.11(2) 5_556 2_564 ? 
As1 Ru1 Nb1 58.18(2) 2_554 2_554 ? 
As1 Ru1 Nb1 119.73(3) 2_564 2_554 ? 
As1 Ru1 Nb1 60.539(19) . 2_554 ? 
As1 Ru1 Nb1 130.22(2) 6_556 2_554 ? 
Ru1 Ru1 Nb1 96.558(18) 5 2_554 ? 
Ru1 Ru1 Nb1 175.64(3) 5_565 2_554 ? 
Nb1 Ru1 Nb1 117.28(2) 1_554 2_554 ? 
Nb1 Ru1 Nb1 120.11(2) 5_566 2_554 ? 
Nb1 Ru1 Nb1 69.689(15) 5_556 2_554 ? 
Nb1 Ru1 Nb1 80.34(3) 2_564 2_554 ? 
As1 Ru1 Nb1 58.47(2) 2_554 6_656 ? 
As1 Ru1 Nb1 58.47(2) 2_564 6_656 ? 
As1 Ru1 Nb1 107.18(3) . 6_656 ? 
As1 Ru1 Nb1 155.09(3) 6_556 6_656 ? 
Ru1 Ru1 Nb1 110.38(3) 5 6_656 ? 
Ru1 Ru1 Nb1 110.38(3) 5_565 6_656 ? 
Nb1 Ru1 Nb1 69.606(18) 1_554 6_656 ? 
Nb1 Ru1 Nb1 133.024(14) 5_566 6_656 ? 
Nb1 Ru1 Nb1 133.024(14) 5_556 6_656 ? 
Nb1 Ru1 Nb1 65.58(2) 2_564 6_656 ? 
Nb1 Ru1 Nb1 65.58(2) 2_554 6_656 ? 
Ru1 As1 Ru1 104.97(4) 2_565 2 ? 
Ru1 As1 Ru1 127.327(19) 2_565 . ? 
Ru1 As1 Ru1 127.327(19) 2 . ? 
Ru1 As1 Ru1 69.95(2) 2_565 6_656 ? 
Ru1 As1 Ru1 69.95(2) 2 6_656 ? 
Ru1 As1 Ru1 118.94(3) . 6_656 ? 
Ru1 As1 Nb1 71.40(2) 2_565 . ? 
Ru1 As1 Nb1 71.40(2) 2 . ? 
Ru1 As1 Nb1 126.91(4) . . ? 
Ru1 As1 Nb1 114.15(3) 6_656 . ? 
Ru1 As1 Nb1 144.49(4) 2_565 5_556 ? 
Ru1 As1 Nb1 71.43(2) 2 5_556 ? 
Ru1 As1 Nb1 69.38(2) . 5_556 ? 
Ru1 As1 Nb1 134.429(16) 6_656 5_556 ? 
Nb1 As1 Nb1 74.19(3) . 5_556 ? 
Ru1 As1 Nb1 71.43(2) 2_565 5_566 ? 
Ru1 As1 Nb1 144.49(4) 2 5_566 ? 
Ru1 As1 Nb1 69.38(2) . 5_566 ? 
Ru1 As1 Nb1 134.429(16) 6_656 5_566 ? 
Nb1 As1 Nb1 74.19(3) . 5_566 ? 
Nb1 As1 Nb1 91.11(3) 5_556 5_566 ? 
Ru1 As1 Nb1 136.55(4) 2_565 2_554 ? 
Ru1 As1 Nb1 67.91(2) 2 2_554 ? 
Ru1 As1 Nb1 69.68(2) . 2_554 ? 
Ru1 As1 Nb1 67.47(2) 6_656 2_554 ? 
Nb1 As1 Nb1 135.414(17) . 2_554 ? 
Nb1 As1 Nb1 76.285(17) 5_556 2_554 ? 
Nb1 As1 Nb1 139.02(3) 5_566 2_554 ? 
Ru1 As1 Nb1 67.91(2) 2_565 2_564 ? 
Ru1 As1 Nb1 136.55(4) 2 2_564 ? 
Ru1 As1 Nb1 69.68(2) . 2_564 ? 
Ru1 As1 Nb1 67.47(2) 6_656 2_564 ? 
Nb1 As1 Nb1 135.414(17) . 2_564 ? 
Nb1 As1 Nb1 139.02(3) 5_556 2_564 ? 
Nb1 As1 Nb1 76.285(17) 5_566 2_564 ? 
Nb1 As1 Nb1 88.01(3) 2_554 2_564 ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              29.73 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    2.351 
_refine_diff_density_min   -1.408 
_refine_diff_density_rms    0.364 
