data_nisn0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ni3 Sn' _chemical_formula_weight 294.82 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ni' 'Ni' 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Cubic _symmetry_space_group_name_H-M Pm-3m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' 'x, z, y' 'y, x, z' 'z, y, x' 'x, -y, -z' 'z, -x, -y' 'y, -z, -x' 'x, -z, -y' 'y, -x, -z' 'z, -y, -x' '-x, y, -z' '-z, x, -y' '-y, z, -x' '-x, z, -y' '-y, x, -z' '-z, y, -x' '-x, -y, z' '-z, -x, y' '-y, -z, x' '-x, -z, y' '-y, -x, z' '-z, -y, x' '-x, -y, -z' '-z, -x, -y' '-y, -z, -x' '-x, -z, -y' '-y, -x, -z' '-z, -y, -x' '-x, y, z' '-z, x, y' '-y, z, x' '-x, z, y' '-y, x, z' '-z, y, x' 'x, -y, z' 'z, -x, y' 'y, -z, x' 'x, -z, y' 'y, -x, z' 'z, -y, x' 'x, y, -z' 'z, x, -y' 'y, z, -x' 'x, z, -y' 'y, x, -z' 'z, y, -x' _cell_length_a 3.7344(7) _cell_length_b 3.7344(7) _cell_length_c 3.7344(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 52.079(17) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 9.400 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 134 _exptl_absorpt_coefficient_mu 38.058 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 416 _diffrn_reflns_av_R_equivalents 0.0202 _diffrn_reflns_av_sigmaI/netI 0.0100 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_theta_min 5.46 _diffrn_reflns_theta_max 29.63 _reflns_number_total 30 _reflns_number_gt 30 _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 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _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^)+(0.0124P)^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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.303(17) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 30 _refine_ls_number_parameters 5 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0079 _refine_ls_R_factor_gt 0.0079 _refine_ls_wR_factor_ref 0.0191 _refine_ls_wR_factor_gt 0.0191 _refine_ls_goodness_of_fit_ref 1.427 _refine_ls_restrained_S_all 1.427 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.003 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 Ni Ni 0.0000 0.5000 0.5000 0.0092(2) Uani 1 16 d S . . Sn Sn 0.0000 0.0000 0.0000 0.00824(19) Uani 1 48 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 Ni 0.0098(3) 0.0089(2) 0.0089(2) 0.000 0.000 0.000 Sn 0.00824(19) 0.00824(19) 0.00824(19) 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 Ni Sn 2.6406(5) 1_566 ? Ni Sn 2.6406(5) . ? Ni Ni 2.6406(5) 2_455 ? Ni Ni 2.6406(5) 3_556 ? Ni Ni 2.6406(5) 3_455 ? Ni Ni 2.6406(5) 2_565 ? Ni Ni 2.6406(5) 2 ? Ni Ni 2.6406(5) 3 ? Ni Ni 2.6406(5) 3_456 ? Ni Ni 2.6406(5) 2_465 ? Ni Sn 2.6406(5) 1_565 ? Ni Sn 2.6406(5) 1_556 ? Sn Ni 2.6406(5) 3 ? Sn Ni 2.6406(5) 1_544 ? Sn Ni 2.6406(5) 3_445 ? Sn Ni 2.6406(5) 2 ? Sn Ni 2.6406(5) 2_454 ? Sn Ni 2.6406(5) 1_554 ? Sn Ni 2.6406(5) 2_455 ? Sn Ni 2.6406(5) 2_554 ? Sn Ni 2.6406(5) 1_545 ? Sn Ni 2.6406(5) 3_545 ? Sn Ni 2.6406(5) 3_455 ? 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 Sn Ni Sn 180.0 1_566 . ? Sn Ni Ni 120.0 1_566 2_455 ? Sn Ni Ni 60.0 . 2_455 ? Sn Ni Ni 60.0 1_566 3_556 ? Sn Ni Ni 120.0 . 3_556 ? Ni Ni Ni 120.0 2_455 3_556 ? Sn Ni Ni 120.0 1_566 3_455 ? Sn Ni Ni 60.0 . 3_455 ? Ni Ni Ni 60.0 2_455 3_455 ? Ni Ni Ni 180.0 3_556 3_455 ? Sn Ni Ni 60.0 1_566 2_565 ? Sn Ni Ni 120.0 . 2_565 ? Ni Ni Ni 180.0 2_455 2_565 ? Ni Ni Ni 60.0 3_556 2_565 ? Ni Ni Ni 120.0 3_455 2_565 ? Sn Ni Ni 120.0 1_566 2 ? Sn Ni Ni 60.0 . 2 ? Ni Ni Ni 90.0 2_455 2 ? Ni Ni Ni 60.0 3_556 2 ? Ni Ni Ni 120.0 3_455 2 ? Ni Ni Ni 90.0 2_565 2 ? Sn Ni Ni 120.0 1_566 3 ? Sn Ni Ni 60.0 . 3 ? Ni Ni Ni 120.0 2_455 3 ? Ni Ni Ni 90.0 3_556 3 ? Ni Ni Ni 90.0 3_455 3 ? Ni Ni Ni 60.0 2_565 3 ? Ni Ni Ni 60.0 2 3 ? Sn Ni Ni 60.0 1_566 3_456 ? Sn Ni Ni 120.0 . 3_456 ? Ni Ni Ni 60.0 2_455 3_456 ? Ni Ni Ni 90.0 3_556 3_456 ? Ni Ni Ni 90.0 3_455 3_456 ? Ni Ni Ni 120.0 2_565 3_456 ? Ni Ni Ni 120.0 2 3_456 ? Ni Ni Ni 180.0 3 3_456 ? Sn Ni Ni 60.0 1_566 2_465 ? Sn Ni Ni 120.0 . 2_465 ? Ni Ni Ni 90.0 2_455 2_465 ? Ni Ni Ni 120.0 3_556 2_465 ? Ni Ni Ni 60.0 3_455 2_465 ? Ni Ni Ni 90.0 2_565 2_465 ? Ni Ni Ni 180.0 2 2_465 ? Ni Ni Ni 120.0 3 2_465 ? Ni Ni Ni 60.0 3_456 2_465 ? Sn Ni Sn 90.0 1_566 1_565 ? Sn Ni Sn 90.0 . 1_565 ? Ni Ni Sn 120.0 2_455 1_565 ? Ni Ni Sn 120.0 3_556 1_565 ? Ni Ni Sn 60.0 3_455 1_565 ? Ni Ni Sn 60.0 2_565 1_565 ? Ni Ni Sn 120.0 2 1_565 ? Ni Ni Sn 60.0 3 1_565 ? Ni Ni Sn 120.0 3_456 1_565 ? Ni Ni Sn 60.0 2_465 1_565 ? Sn Ni Sn 90.0 1_566 1_556 ? Sn Ni Sn 90.0 . 1_556 ? Ni Ni Sn 60.0 2_455 1_556 ? Ni Ni Sn 60.0 3_556 1_556 ? Ni Ni Sn 120.0 3_455 1_556 ? Ni Ni Sn 120.0 2_565 1_556 ? Ni Ni Sn 60.0 2 1_556 ? Ni Ni Sn 120.0 3 1_556 ? Ni Ni Sn 60.0 3_456 1_556 ? Ni Ni Sn 120.0 2_465 1_556 ? Sn Ni Sn 180.0 1_565 1_556 ? Ni Sn Ni 60.0 3 . ? Ni Sn Ni 120.0 3 1_544 ? Ni Sn Ni 180.0 . 1_544 ? Ni Sn Ni 180.0 3 3_445 ? Ni Sn Ni 120.0 . 3_445 ? Ni Sn Ni 60.0 1_544 3_445 ? Ni Sn Ni 60.0 3 2 ? Ni Sn Ni 60.0 . 2 ? Ni Sn Ni 120.0 1_544 2 ? Ni Sn Ni 120.0 3_445 2 ? Ni Sn Ni 120.0 3 2_454 ? Ni Sn Ni 120.0 . 2_454 ? Ni Sn Ni 60.0 1_544 2_454 ? Ni Sn Ni 60.0 3_445 2_454 ? Ni Sn Ni 180.0 2 2_454 ? Ni Sn Ni 60.0 3 1_554 ? Ni Sn Ni 90.0 . 1_554 ? Ni Sn Ni 90.0 1_544 1_554 ? Ni Sn Ni 120.0 3_445 1_554 ? Ni Sn Ni 120.0 2 1_554 ? Ni Sn Ni 60.0 2_454 1_554 ? Ni Sn Ni 120.0 3 2_455 ? Ni Sn Ni 60.0 . 2_455 ? Ni Sn Ni 120.0 1_544 2_455 ? Ni Sn Ni 60.0 3_445 2_455 ? Ni Sn Ni 90.0 2 2_455 ? Ni Sn Ni 90.0 2_454 2_455 ? Ni Sn Ni 120.0 1_554 2_455 ? Ni Sn Ni 60.0 3 2_554 ? Ni Sn Ni 120.0 . 2_554 ? Ni Sn Ni 60.0 1_544 2_554 ? Ni Sn Ni 120.0 3_445 2_554 ? Ni Sn Ni 90.0 2 2_554 ? Ni Sn Ni 90.0 2_454 2_554 ? Ni Sn Ni 60.0 1_554 2_554 ? Ni Sn Ni 180.0 2_455 2_554 ? Ni Sn Ni 120.0 3 1_545 ? Ni Sn Ni 90.0 . 1_545 ? Ni Sn Ni 90.0 1_544 1_545 ? Ni Sn Ni 60.0 3_445 1_545 ? Ni Sn Ni 60.0 2 1_545 ? Ni Sn Ni 120.0 2_454 1_545 ? Ni Sn Ni 180.0 1_554 1_545 ? Ni Sn Ni 60.0 2_455 1_545 ? Ni Sn Ni 120.0 2_554 1_545 ? Ni Sn Ni 90.0 3 3_545 ? Ni Sn Ni 120.0 . 3_545 ? Ni Sn Ni 60.0 1_544 3_545 ? Ni Sn Ni 90.0 3_445 3_545 ? Ni Sn Ni 60.0 2 3_545 ? Ni Sn Ni 120.0 2_454 3_545 ? Ni Sn Ni 120.0 1_554 3_545 ? Ni Sn Ni 120.0 2_455 3_545 ? Ni Sn Ni 60.0 2_554 3_545 ? Ni Sn Ni 60.0 1_545 3_545 ? Ni Sn Ni 90.0 3 3_455 ? Ni Sn Ni 60.0 . 3_455 ? Ni Sn Ni 120.0 1_544 3_455 ? Ni Sn Ni 90.0 3_445 3_455 ? Ni Sn Ni 120.0 2 3_455 ? Ni Sn Ni 60.0 2_454 3_455 ? Ni Sn Ni 60.0 1_554 3_455 ? Ni Sn Ni 60.0 2_455 3_455 ? Ni Sn Ni 120.0 2_554 3_455 ? Ni Sn Ni 120.0 1_545 3_455 ? Ni Sn Ni 180.0 3_545 3_455 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 29.63 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.339 _refine_diff_density_min -0.609 _refine_diff_density_rms 0.143