data_Ta2NiSe5_0GPa_400K _database_code_depnum_ccdc_archive 'CCDC 1815855' _publ_contact_author_name nakano _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ni Se5 Ta2' _chemical_formula_weight 815.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ni' 'Ni' 0.1173 0.1905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' 0.1861 0.4150 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ta' 'Ta' -1.0985 1.3203 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Cmcm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z-1/2' '-x, y, z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 3.50290(10) _cell_length_b 12.8699(5) _cell_length_c 15.6768(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 706.74(5) _cell_formula_units_Z 4 _cell_measurement_temperature 400(2) _cell_measurement_reflns_used 34120 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 20.380 _exptl_crystal_description plate _exptl_crystal_colour silver _exptl_crystal_size_max 0.90 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.663 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1376 _exptl_absorpt_coefficient_mu 4.361 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 400(2) _diffrn_radiation_wavelength 0.27865 _diffrn_radiation_type synchrotron _diffrn_radiation_source ? _diffrn_radiation_monochromator silicon _diffrn_measurement_device_type IPDSC-Q _diffrn_measurement_method oscillation _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3272 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3100 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0291 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.02 _diffrn_reflns_theta_max 20.38 _reflns_number_total 3100 _reflns_number_gt 2745 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3100 _refine_ls_number_parameters 27 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0238 _refine_ls_R_factor_gt 0.0197 _refine_ls_wR_factor_ref 0.0530 _refine_ls_wR_factor_gt 0.0519 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_restrained_S_all 1.147 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ta01 Ta 0.5000 0.221158(6) 0.110222(4) 0.01169(2) Uani 1 2 d S . . Se02 Se 0.5000 0.32679(2) 0.2500 0.01224(3) Uani 1 4 d S . . Se03 Se 0.0000 0.354170(15) 0.049338(11) 0.01106(2) Uani 1 2 d S . . Se04 Se 1.0000 0.080461(15) 0.137726(13) 0.01276(3) Uani 1 2 d S . . Ni05 Ni 1.0000 0.20096(3) 0.2500 0.01325(4) Uani 1 4 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ta01 0.01134(2) 0.01514(3) 0.00860(2) -0.00094(1) 0.000 0.000 Se02 0.01344(7) 0.01401(8) 0.00926(7) 0.000 0.000 0.000 Se03 0.01092(5) 0.01331(5) 0.00897(5) 0.00002(4) 0.000 0.000 Se04 0.01201(5) 0.01255(5) 0.01373(6) -0.00043(4) 0.000 0.000 Ni05 0.01419(10) 0.01562(11) 0.00996(10) 0.000 0.000 0.000 _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 Ta01 Se04 2.55584(16) 1_455 ? Ta01 Se04 2.55585(16) . ? Ta01 Se02 2.57874(19) . ? Ta01 Se03 2.62850(16) . ? Ta01 Se03 2.62853(16) 1_655 ? Ta01 Se03 2.6827(2) 13 ? Ta01 Ni05 2.81721(11) 1_455 ? Ta01 Ni05 2.81723(12) . ? Se02 Ni05 2.3853(3) 1_455 ? Se02 Ni05 2.3854(3) . ? Se02 Ta01 2.57874(19) 10_556 ? Se03 Ta01 2.62852(16) 1_455 ? Se03 Ta01 2.6827(2) 13 ? Se04 Ni05 2.3459(3) . ? Se04 Ta01 2.55582(16) 1_655 ? Ni05 Se04 2.3459(3) 10_556 ? Ni05 Se02 2.3854(3) 1_655 ? Ni05 Ta01 2.81721(11) 10_656 ? Ni05 Ta01 2.81721(11) 10_556 ? Ni05 Ta01 2.81724(11) 1_655 ? 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 Se04 Ta01 Se04 86.514(7) 1_455 . ? Se04 Ta01 Se02 103.307(7) 1_455 . ? Se04 Ta01 Se02 103.306(7) . . ? Se04 Ta01 Se03 93.787(5) 1_455 . ? Se04 Ta01 Se03 168.317(7) . . ? Se02 Ta01 Se03 88.007(6) . . ? Se04 Ta01 Se03 168.317(7) 1_455 1_655 ? Se04 Ta01 Se03 93.788(5) . 1_655 ? Se02 Ta01 Se03 88.006(6) . 1_655 ? Se03 Ta01 Se03 83.568(6) . 1_655 ? Se04 Ta01 Se03 84.334(6) 1_455 13 ? Se04 Ta01 Se03 84.334(6) . 13 ? Se02 Ta01 Se03 169.369(8) . 13 ? Se03 Ta01 Se03 84.075(6) . 13 ? Se03 Ta01 Se03 84.075(6) 1_655 13 ? Se04 Ta01 Ni05 51.494(8) 1_455 1_455 ? Se04 Ta01 Ni05 103.266(8) . 1_455 ? Se02 Ta01 Ni05 52.243(7) . 1_455 ? Se03 Ta01 Ni05 85.886(7) . 1_455 ? Se03 Ta01 Ni05 139.180(9) 1_655 1_455 ? Se03 Ta01 Ni05 133.782(6) 13 1_455 ? Se04 Ta01 Ni05 103.265(8) 1_455 . ? Se04 Ta01 Ni05 51.493(8) . . ? Se02 Ta01 Ni05 52.244(7) . . ? Se03 Ta01 Ni05 139.181(9) . . ? Se03 Ta01 Ni05 85.887(7) 1_655 . ? Se03 Ta01 Ni05 133.781(6) 13 . ? Ni05 Ta01 Ni05 76.880(4) 1_455 . ? Ni05 Se02 Ni05 94.488(17) 1_455 . ? Ni05 Se02 Ta01 69.028(6) 1_455 . ? Ni05 Se02 Ta01 69.029(6) . . ? Ni05 Se02 Ta01 69.029(6) 1_455 10_556 ? Ni05 Se02 Ta01 69.028(6) . 10_556 ? Ta01 Se02 Ta01 116.367(12) . 10_556 ? Ta01 Se03 Ta01 83.569(6) . 1_455 ? Ta01 Se03 Ta01 95.925(6) . 13 ? Ta01 Se03 Ta01 95.924(6) 1_455 13 ? Ni05 Se04 Ta01 70.014(7) . 1_655 ? Ni05 Se04 Ta01 70.013(7) . . ? Ta01 Se04 Ta01 86.515(7) 1_655 . ? Se04 Ni05 Se04 97.232(18) 10_556 . ? Se04 Ni05 Se02 116.668(4) 10_556 1_655 ? Se04 Ni05 Se02 116.667(4) . 1_655 ? Se04 Ni05 Se02 116.668(4) 10_556 . ? Se04 Ni05 Se02 116.667(4) . . ? Se02 Ni05 Se02 94.487(17) 1_655 . ? Se04 Ni05 Ta01 58.493(5) 10_556 10_656 ? Se04 Ni05 Ta01 130.133(11) . 10_656 ? Se02 Ni05 Ta01 58.729(4) 1_655 10_656 ? Se02 Ni05 Ta01 113.195(11) . 10_656 ? Se04 Ni05 Ta01 58.493(5) 10_556 10_556 ? Se04 Ni05 Ta01 130.133(11) . 10_556 ? Se02 Ni05 Ta01 113.195(11) 1_655 10_556 ? Se02 Ni05 Ta01 58.728(4) . 10_556 ? Ta01 Ni05 Ta01 76.880(4) 10_656 10_556 ? Se04 Ni05 Ta01 130.134(11) 10_556 . ? Se04 Ni05 Ta01 58.493(5) . . ? Se02 Ni05 Ta01 113.194(11) 1_655 . ? Se02 Ni05 Ta01 58.728(4) . . ? Ta01 Ni05 Ta01 169.414(17) 10_656 . ? Ta01 Ni05 Ta01 102.121(4) 10_556 . ? Se04 Ni05 Ta01 130.133(11) 10_556 1_655 ? Se04 Ni05 Ta01 58.492(5) . 1_655 ? Se02 Ni05 Ta01 58.728(4) 1_655 1_655 ? Se02 Ni05 Ta01 113.194(11) . 1_655 ? Ta01 Ni05 Ta01 102.121(4) 10_656 1_655 ? Ta01 Ni05 Ta01 169.415(17) 10_556 1_655 ? Ta01 Ni05 Ta01 76.879(3) . 1_655 ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 20.38 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 2.739 _refine_diff_density_min -2.617 _refine_diff_density_rms 0.653 data_Ta2NiSe5_2p16GPa_300K _database_code_depnum_ccdc_archive 'CCDC 1815856' _publ_contact_author_name nakano _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ni Se5 Ta2' _chemical_formula_weight 815.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ni' 'Ni' 0.2300 0.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' 0.2910 0.8630 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ta' 'Ta' -0.5000 2.6230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Cmcm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z-1/2' '-x, y, z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 3.4375(2) _cell_length_b 12.3750(10) _cell_length_c 15.4437(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 656.96(9) _cell_formula_units_Z 4 _cell_measurement_temperature 300(2) _cell_measurement_reflns_used 569 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 18.50 _exptl_crystal_description plate _exptl_crystal_colour silver _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 8.244 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1376 _exptl_absorpt_coefficient_mu 14.130 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; Under pressure of 2.16 GPa ; _diffrn_ambient_temperature 300(2) _diffrn_radiation_wavelength 0.41300 _diffrn_radiation_type synchrotron _diffrn_radiation_source ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type RAXISV _diffrn_measurement_method oscillation _diffrn_detector_area_resol_mean ? _diffrn_standards_number 169 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0.35 _diffrn_standards_decay_% 0 _diffrn_reflns_number 169 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0662 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 18.50 _reflns_number_total 169 _reflns_number_gt 146 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 169 _refine_ls_number_parameters 14 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0433 _refine_ls_R_factor_gt 0.0352 _refine_ls_wR_factor_ref 0.0901 _refine_ls_wR_factor_gt 0.0886 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _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 Ta01 Ta 0.5000 0.2219(3) 0.10988(4) 0.0071(3) Uiso 1 2 d S . . Se02 Se 0.5000 0.3311(10) 0.2500 0.0076(6) Uiso 1 4 d S . . Se03 Se 0.0000 0.3587(8) 0.04875(11) 0.0066(4) Uiso 1 2 d S . . Se04 Se 1.0000 0.0763(8) 0.13832(11) 0.0090(5) Uiso 1 2 d S . . Ni05 Ni 1.0000 0.2011(13) 0.2500 0.0077(8) Uiso 1 4 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 Ta01 Se04 2.529(7) 1_455 ? Ta01 Se04 2.529(7) . ? Ta01 Se02 2.551(7) . ? Ta01 Se03 2.591(7) 1_655 ? Ta01 Se03 2.591(7) . ? Ta01 Se03 2.645(4) 13 ? Ta01 Ni05 2.7754(15) 1_455 ? Ta01 Ni05 2.7754(16) . ? Se02 Ni05 2.354(13) 1_455 ? Se02 Ni05 2.354(13) . ? Se02 Ta01 2.551(7) 10_556 ? Se03 Ta01 2.591(7) 1_455 ? Se03 Ta01 2.645(4) 13 ? Se04 Ni05 2.316(11) . ? Se04 Ta01 2.529(7) 1_655 ? Ni05 Se04 2.316(11) 10_556 ? Ni05 Se02 2.354(13) 1_655 ? Ni05 Ta01 2.7754(16) 1_655 ? Ni05 Ta01 2.7755(16) 10_656 ? Ni05 Ta01 2.7755(16) 10_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 Se04 Ta01 Se04 85.6(3) 1_455 . ? Se04 Ta01 Se02 103.3(2) 1_455 . ? Se04 Ta01 Se02 103.3(2) . . ? Se04 Ta01 Se03 168.50(12) 1_455 1_655 ? Se04 Ta01 Se03 94.49(18) . 1_655 ? Se02 Ta01 Se03 87.9(2) . 1_655 ? Se04 Ta01 Se03 94.49(18) 1_455 . ? Se04 Ta01 Se03 168.50(12) . . ? Se02 Ta01 Se03 87.9(2) . . ? Se03 Ta01 Se03 83.1(3) 1_655 . ? Se04 Ta01 Se03 83.79(17) 1_455 13 ? Se04 Ta01 Se03 83.79(17) . 13 ? Se02 Ta01 Se03 170.2(3) . 13 ? Se03 Ta01 Se03 84.8(2) 1_655 13 ? Se03 Ta01 Se03 84.8(2) . 13 ? Se04 Ta01 Ni05 51.5(3) 1_455 1_455 ? Se04 Ta01 Ni05 102.7(3) . 1_455 ? Se02 Ta01 Ni05 52.2(3) . 1_455 ? Se03 Ta01 Ni05 139.1(3) 1_655 1_455 ? Se03 Ta01 Ni05 86.2(2) . 1_455 ? Se03 Ta01 Ni05 133.4(2) 13 1_455 ? Se04 Ta01 Ni05 102.7(3) 1_455 . ? Se04 Ta01 Ni05 51.5(3) . . ? Se02 Ta01 Ni05 52.2(3) . . ? Se03 Ta01 Ni05 86.2(2) 1_655 . ? Se03 Ta01 Ni05 139.1(3) . . ? Se03 Ta01 Ni05 133.4(2) 13 . ? Ni05 Ta01 Ni05 76.53(5) 1_455 . ? Ni05 Se02 Ni05 93.8(7) 1_455 . ? Ni05 Se02 Ta01 68.8(3) 1_455 . ? Ni05 Se02 Ta01 68.8(3) . . ? Ni05 Se02 Ta01 68.8(3) 1_455 10_556 ? Ni05 Se02 Ta01 68.8(3) . 10_556 ? Ta01 Se02 Ta01 116.1(5) . 10_556 ? Ta01 Se03 Ta01 83.1(3) . 1_455 ? Ta01 Se03 Ta01 95.2(2) . 13 ? Ta01 Se03 Ta01 95.2(2) 1_455 13 ? Ni05 Se04 Ta01 69.7(3) . 1_655 ? Ni05 Se04 Ta01 69.7(3) . . ? Ta01 Se04 Ta01 85.6(3) 1_655 . ? Se04 Ni05 Se04 96.3(6) 10_556 . ? Se04 Ni05 Se02 117.12(17) 10_556 . ? Se04 Ni05 Se02 117.12(17) . . ? Se04 Ni05 Se02 117.12(17) 10_556 1_655 ? Se04 Ni05 Se02 117.12(17) . 1_655 ? Se02 Ni05 Se02 93.8(7) . 1_655 ? Se04 Ni05 Ta01 130.0(4) 10_556 1_655 ? Se04 Ni05 Ta01 58.75(17) . 1_655 ? Se02 Ni05 Ta01 112.9(4) . 1_655 ? Se02 Ni05 Ta01 58.96(17) 1_655 1_655 ? Se04 Ni05 Ta01 130.0(4) 10_556 . ? Se04 Ni05 Ta01 58.75(17) . . ? Se02 Ni05 Ta01 58.96(17) . . ? Se02 Ni05 Ta01 112.9(4) 1_655 . ? Ta01 Ni05 Ta01 76.53(5) 1_655 . ? Se04 Ni05 Ta01 58.75(17) 10_556 10_656 ? Se04 Ni05 Ta01 130.0(4) . 10_656 ? Se02 Ni05 Ta01 112.9(4) . 10_656 ? Se02 Ni05 Ta01 58.96(17) 1_655 10_656 ? Ta01 Ni05 Ta01 102.46(8) 1_655 10_656 ? Ta01 Ni05 Ta01 169.4(7) . 10_656 ? Se04 Ni05 Ta01 58.75(17) 10_556 10_556 ? Se04 Ni05 Ta01 130.0(4) . 10_556 ? Se02 Ni05 Ta01 58.96(17) . 10_556 ? Se02 Ni05 Ta01 112.9(4) 1_655 10_556 ? Ta01 Ni05 Ta01 169.4(7) 1_655 10_556 ? Ta01 Ni05 Ta01 102.46(8) . 10_556 ? Ta01 Ni05 Ta01 76.53(5) 10_656 10_556 ? _diffrn_measured_fraction_theta_max 0.230 _diffrn_reflns_theta_full 18.50 _diffrn_measured_fraction_theta_full 0.230 _refine_diff_density_max 2.033 _refine_diff_density_min -2.776 _refine_diff_density_rms 0.449 data_Ta2NiSe5_4p22GPa_200K _database_code_depnum_ccdc_archive 'CCDC 1815857' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ni Se5 Ta2' _chemical_formula_weight 815.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ta' 'Ta' -0.5000 2.6230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ni' 'Ni' 0.2300 0.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' 0.2910 0.8630 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pmnm loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z' '-x, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' '-x-1/2, y, z' 'x, y, -z-1/2' _cell_length_a 3.4370(10) _cell_length_b 5.8610(10) _cell_length_c 15.51200(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 312.48(11) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 543 _cell_measurement_theta_min 1.52 _cell_measurement_theta_max 9.20 _exptl_crystal_description plate _exptl_crystal_colour silver _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 8.666 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 14.854 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; Under pressure of 4.22 GPa ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.41300 _diffrn_radiation_type synchrotron _diffrn_radiation_source ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type RAXISV _diffrn_measurement_method oscillation _diffrn_detector_area_resol_mean ? _diffrn_standards_number 156 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 156 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0662 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 2 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 18.45 _reflns_number_total 156 _reflns_number_gt 136 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0229P)^2^+7.8206P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 156 _refine_ls_number_parameters 14 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0406 _refine_ls_R_factor_gt 0.0346 _refine_ls_wR_factor_ref 0.0810 _refine_ls_wR_factor_gt 0.0797 _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_restrained_S_all 1.139 _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 Ta01 Ta 0.2500 0.4822(6) 0.11304(5) 0.0056(3) Uiso 1 2 d S . . Ni02 Ni 0.7500 0.471(3) 0.2500 0.0044(8) Uiso 1 4 d S . . Se03 Se 0.2500 0.2550(17) 0.53650(11) 0.0058(4) Uiso 1 2 d S . . Se04 Se 0.7500 0.1770(16) 0.14863(12) 0.0065(5) Uiso 1 2 d S . . Se05 Se 0.7500 0.262(2) 0.7500 0.0063(5) Uiso 1 4 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 Ta01 Se04 2.541(7) 1_455 ? Ta01 Se04 2.541(7) . ? Ta01 Se03 2.595(7) 6_665 ? Ta01 Se03 2.595(7) 6_565 ? Ta01 Se05 2.599(9) 5_666 ? Ta01 Se03 2.675(6) 2 ? Ta01 Ni02 2.7334(8) 1_455 ? Ta01 Ni02 2.7334(8) . ? Ni02 Se05 2.324(15) 5_766 ? Ni02 Se05 2.324(15) 5_666 ? Ni02 Se04 2.331(12) . ? Ni02 Se04 2.331(12) 2_655 ? Ni02 Ta01 2.7334(8) 2_655 ? Ni02 Ta01 2.7334(8) 2 ? Ni02 Ta01 2.7334(8) 1_655 ? Se03 Ta01 2.595(7) 6_666 ? Se03 Ta01 2.595(7) 6_566 ? Se03 Ta01 2.675(6) 2 ? Se04 Ta01 2.541(7) 1_655 ? Se05 Ni02 2.324(15) 5_766 ? Se05 Ni02 2.324(15) 5_666 ? Se05 Ta01 2.599(9) 5_666 ? Se05 Ta01 2.599(9) 6_666 ? 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 Se04 Ta01 Se04 85.1(3) 1_455 . ? Se04 Ta01 Se03 164.79(16) 1_455 6_665 ? Se04 Ta01 Se03 93.97(19) . 6_665 ? Se04 Ta01 Se03 93.97(19) 1_455 6_565 ? Se04 Ta01 Se03 164.79(16) . 6_565 ? Se03 Ta01 Se03 82.9(3) 6_665 6_565 ? Se04 Ta01 Se05 103.2(2) 1_455 5_666 ? Se04 Ta01 Se05 103.2(2) . 5_666 ? Se03 Ta01 Se05 91.8(3) 6_665 5_666 ? Se03 Ta01 Se05 91.8(3) 6_565 5_666 ? Se04 Ta01 Se03 80.68(18) 1_455 2 ? Se04 Ta01 Se03 80.68(18) . 2 ? Se03 Ta01 Se03 84.2(3) 6_665 2 ? Se03 Ta01 Se03 84.2(3) 6_565 2 ? Se05 Ta01 Se03 174.7(3) 5_666 2 ? Se04 Ta01 Ni02 52.3(3) 1_455 1_455 ? Se04 Ta01 Ni02 103.8(3) . 1_455 ? Se03 Ta01 Ni02 141.9(4) 6_665 1_455 ? Se03 Ta01 Ni02 87.4(2) 6_565 1_455 ? Se05 Ta01 Ni02 51.6(3) 5_666 1_455 ? Se03 Ta01 Ni02 131.4(3) 2 1_455 ? Se04 Ta01 Ni02 103.8(3) 1_455 . ? Se04 Ta01 Ni02 52.3(3) . . ? Se03 Ta01 Ni02 87.4(2) 6_665 . ? Se03 Ta01 Ni02 141.9(4) 6_565 . ? Se05 Ta01 Ni02 51.6(3) 5_666 . ? Se03 Ta01 Ni02 131.4(3) 2 . ? Ni02 Ta01 Ni02 77.91(3) 1_455 . ? Se05 Ni02 Se05 95.4(8) 5_766 5_666 ? Se05 Ni02 Se04 119.8(2) 5_766 . ? Se05 Ni02 Se04 119.8(2) 5_666 . ? Se05 Ni02 Se04 119.8(2) 5_766 2_655 ? Se05 Ni02 Se04 119.8(2) 5_666 2_655 ? Se04 Ni02 Se04 84.8(6) . 2_655 ? Se05 Ni02 Ta01 61.21(18) 5_766 2_655 ? Se05 Ni02 Ta01 116.6(4) 5_666 2_655 ? Se04 Ni02 Ta01 122.9(5) . 2_655 ? Se04 Ni02 Ta01 59.60(18) 2_655 2_655 ? Se05 Ni02 Ta01 116.6(4) 5_766 2 ? Se05 Ni02 Ta01 61.21(18) 5_666 2 ? Se04 Ni02 Ta01 122.9(5) . 2 ? Se04 Ni02 Ta01 59.60(18) 2_655 2 ? Ta01 Ni02 Ta01 77.91(3) 2_655 2 ? Se05 Ni02 Ta01 116.6(4) 5_766 . ? Se05 Ni02 Ta01 61.21(18) 5_666 . ? Se04 Ni02 Ta01 59.60(18) . . ? Se04 Ni02 Ta01 122.9(5) 2_655 . ? Ta01 Ni02 Ta01 177.2(7) 2_655 . ? Ta01 Ni02 Ta01 102.02(3) 2 . ? Se05 Ni02 Ta01 61.21(18) 5_766 1_655 ? Se05 Ni02 Ta01 116.6(4) 5_666 1_655 ? Se04 Ni02 Ta01 59.60(18) . 1_655 ? Se04 Ni02 Ta01 122.9(5) 2_655 1_655 ? Ta01 Ni02 Ta01 102.02(3) 2_655 1_655 ? Ta01 Ni02 Ta01 177.2(7) 2 1_655 ? Ta01 Ni02 Ta01 77.91(3) . 1_655 ? Ta01 Se03 Ta01 82.9(3) 6_666 6_566 ? Ta01 Se03 Ta01 95.8(3) 6_666 2 ? Ta01 Se03 Ta01 95.8(3) 6_566 2 ? Ni02 Se04 Ta01 68.1(3) . . ? Ni02 Se04 Ta01 68.1(3) . 1_655 ? Ta01 Se04 Ta01 85.1(3) . 1_655 ? Ni02 Se05 Ni02 95.4(8) 5_766 5_666 ? Ni02 Se05 Ta01 67.2(3) 5_766 5_666 ? Ni02 Se05 Ta01 67.2(3) 5_666 5_666 ? Ni02 Se05 Ta01 67.2(3) 5_766 6_666 ? Ni02 Se05 Ta01 67.2(3) 5_666 6_666 ? Ta01 Se05 Ta01 109.7(6) 5_666 6_666 ? _diffrn_measured_fraction_theta_max 0.226 _diffrn_reflns_theta_full 18.45 _diffrn_measured_fraction_theta_full 0.226 _refine_diff_density_max 2.306 _refine_diff_density_min -2.298 _refine_diff_density_rms 0.474 data_Ta2NiSe5_4p22GPa_50K _database_code_depnum_ccdc_archive 'CCDC 1815858' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ni Se5 Ta2' _chemical_formula_weight 815.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ta' 'Ta' -0.5000 2.6230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ni' 'Ni' 0.2300 0.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Se' 'Se' 0.2910 0.8630 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 3.4370(10) _cell_length_b 5.849(11) _cell_length_c 15.5120(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.530(10) _cell_angle_gamma 90.00 _cell_volume 311.8(6) _cell_formula_units_Z 2 _cell_measurement_temperature 50(2) _cell_measurement_reflns_used 456 _cell_measurement_theta_min 1.53 _cell_measurement_theta_max 9.20 _exptl_crystal_description plate _exptl_crystal_colour silver _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 8.685 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688 _exptl_absorpt_coefficient_mu 14.885 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; Under pressure of 4.22 GPa ; _diffrn_ambient_temperature 50(2) _diffrn_radiation_wavelength 0.41300 _diffrn_radiation_type synchrotron _diffrn_radiation_source ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type RAXISV _diffrn_measurement_method oscillation _diffrn_detector_area_resol_mean ? _diffrn_standards_number 189 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 189 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0694 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 2 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 18.40 _reflns_number_total 189 _reflns_number_gt 161 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0714P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 189 _refine_ls_number_parameters 18 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0557 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1143 _refine_ls_wR_factor_gt 0.1122 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 Ta01 Ta 0.7559(5) 0.5182(6) 0.88681(6) 0.0033(5) Uiso 1 1 d . . . Ni02 Ni 0.2500 0.533(3) 0.7500 0.0027(12) Uiso 1 2 d S . . Se03 Se 0.2441(16) 0.257(2) 0.96328(13) 0.0040(7) Uiso 1 1 d . . . Se04 Se 0.2465(17) 0.818(2) 0.85148(15) 0.0045(7) Uiso 1 1 d . . . Se05 Se 0.7500 0.259(4) 0.7500 0.0044(8) Uiso 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 Ta01 Se04 2.497(11) 1_655 ? Ta01 Se04 2.534(10) . ? Ta01 Se03 2.555(10) 1_655 ? Ta01 Se05 2.607(12) . ? Ta01 Se03 2.623(9) . ? Ta01 Se03 2.673(7) 3_667 ? Ta01 Ni02 2.7317(15) 1_655 ? Ta01 Ni02 2.7323(15) . ? Ni02 Se04 2.295(14) . ? Ni02 Se04 2.295(14) 2_556 ? Ni02 Se05 2.347(19) 1_455 ? Ni02 Se05 2.347(19) . ? Ni02 Ta01 2.7317(15) 1_455 ? Ni02 Ta01 2.7317(15) 2_656 ? Ni02 Ta01 2.7323(15) 2_556 ? Se03 Ta01 2.555(10) 1_455 ? Se03 Ta01 2.673(7) 3_667 ? Se04 Ta01 2.497(11) 1_455 ? Se05 Ni02 2.347(19) 1_655 ? Se05 Ta01 2.607(12) 2_656 ? 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 Se04 Ta01 Se04 86.2(4) 1_655 . ? Se04 Ta01 Se03 94.6(3) 1_655 1_655 ? Se04 Ta01 Se03 164.6(2) . 1_655 ? Se04 Ta01 Se05 103.3(3) 1_655 . ? Se04 Ta01 Se05 103.0(3) . . ? Se03 Ta01 Se05 91.7(4) 1_655 . ? Se04 Ta01 Se03 165.0(3) 1_655 . ? Se04 Ta01 Se03 92.1(3) . . ? Se03 Ta01 Se03 83.2(3) 1_655 . ? Se05 Ta01 Se03 91.7(4) . . ? Se04 Ta01 Se03 81.4(2) 1_655 3_667 ? Se04 Ta01 Se03 80.9(2) . 3_667 ? Se03 Ta01 Se03 84.1(4) 1_655 3_667 ? Se05 Ta01 Se03 174.0(4) . 3_667 ? Se03 Ta01 Se03 83.6(4) . 3_667 ? Se04 Ta01 Ni02 51.8(3) 1_655 1_655 ? Se04 Ta01 Ni02 104.1(3) . 1_655 ? Se03 Ta01 Ni02 88.2(2) 1_655 1_655 ? Se05 Ta01 Ni02 52.1(4) . 1_655 ? Se03 Ta01 Ni02 142.5(4) . 1_655 ? Se03 Ta01 Ni02 131.7(3) 3_667 1_655 ? Se04 Ta01 Ni02 103.5(3) 1_655 . ? Se04 Ta01 Ni02 51.5(3) . . ? Se03 Ta01 Ni02 142.1(5) 1_655 . ? Se05 Ta01 Ni02 52.1(4) . . ? Se03 Ta01 Ni02 86.8(2) . . ? Se03 Ta01 Ni02 131.0(3) 3_667 . ? Ni02 Ta01 Ni02 77.96(4) 1_655 . ? Se04 Ni02 Se04 86.6(7) . 2_556 ? Se04 Ni02 Se05 119.1(3) . 1_455 ? Se04 Ni02 Se05 120.3(3) 2_556 1_455 ? Se04 Ni02 Se05 120.3(3) . . ? Se04 Ni02 Se05 119.1(3) 2_556 . ? Se05 Ni02 Se05 94.2(10) 1_455 . ? Se04 Ni02 Ta01 58.8(3) . 1_455 ? Se04 Ni02 Ta01 124.2(5) 2_556 1_455 ? Se05 Ni02 Ta01 61.2(2) 1_455 1_455 ? Se05 Ni02 Ta01 116.1(5) . 1_455 ? Se04 Ni02 Ta01 124.2(5) . 2_656 ? Se04 Ni02 Ta01 58.8(3) 2_556 2_656 ? Se05 Ni02 Ta01 116.1(5) 1_455 2_656 ? Se05 Ni02 Ta01 61.2(2) . 2_656 ? Ta01 Ni02 Ta01 176.5(7) 1_455 2_656 ? Se04 Ni02 Ta01 123.2(5) . 2_556 ? Se04 Ni02 Ta01 59.8(2) 2_556 2_556 ? Se05 Ni02 Ta01 61.2(2) 1_455 2_556 ? Se05 Ni02 Ta01 116.1(5) . 2_556 ? Ta01 Ni02 Ta01 101.93(4) 1_455 2_556 ? Ta01 Ni02 Ta01 77.96(4) 2_656 2_556 ? Se04 Ni02 Ta01 59.8(2) . . ? Se04 Ni02 Ta01 123.2(5) 2_556 . ? Se05 Ni02 Ta01 116.1(5) 1_455 . ? Se05 Ni02 Ta01 61.2(2) . . ? Ta01 Ni02 Ta01 77.96(4) 1_455 . ? Ta01 Ni02 Ta01 101.93(4) 2_656 . ? Ta01 Ni02 Ta01 176.5(7) 2_556 . ? Ta01 Se03 Ta01 83.2(3) 1_455 . ? Ta01 Se03 Ta01 95.9(4) 1_455 3_667 ? Ta01 Se03 Ta01 96.4(4) . 3_667 ? Ni02 Se04 Ta01 69.4(4) . 1_455 ? Ni02 Se04 Ta01 68.7(3) . . ? Ta01 Se04 Ta01 86.2(4) 1_455 . ? Ni02 Se05 Ni02 94.2(10) . 1_655 ? Ni02 Se05 Ta01 66.7(4) . . ? Ni02 Se05 Ta01 66.7(4) 1_655 . ? Ni02 Se05 Ta01 66.7(4) . 2_656 ? Ni02 Se05 Ta01 66.7(4) 1_655 2_656 ? Ta01 Se05 Ta01 109.0(8) . 2_656 ? _diffrn_measured_fraction_theta_max 0.161 _diffrn_reflns_theta_full 18.40 _diffrn_measured_fraction_theta_full 0.161 _refine_diff_density_max 1.959 _refine_diff_density_min -2.064 _refine_diff_density_rms 0.492