#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000203.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000203 _journal_name_full 'Chemistry of Materials' _journal_year 2002 _chemical_name_common 'Nickel Antimonide Selenide' _chemical_formula_sum 'Ni5.72 Sb Se2' _chemical_formula_weight 615.49 _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'I 4/mmm' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z' 'x, -y, -z' 'y, x, -z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 3.7021(5) _cell_length_b 3.7021(5) _cell_length_c 18.593(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 254.83(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 8.021 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 558 _exptl_absorpt_coefficient_mu 40.012 _exptl_absorpt_correction_type 'Empirical' _exptl_absorpt_process_details 'X-SHAPE (Stoe, 1996)' _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 'Bruker SMART CCD' _diffrn_measurement_method '\w and \f' _diffrn_standards_decay_% 0 _diffrn_reflns_number 1433 _diffrn_reflns_av_R_equivalents 0.1701 _diffrn_reflns_av_sigmaI/netI 0.0779 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 4.38 _diffrn_reflns_theta_max 29.12 _reflns_number_total 132 _reflns_number_gt 132 _reflns_threshold_expression >2sigma(I) _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^)+(0.0243P)^2^+18.5398P] 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 SHELXL _refine_ls_extinction_coef 0.010(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 132 _refine_ls_number_parameters 16 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0533 _refine_ls_R_factor_gt 0.0533 _refine_ls_wR_factor_ref 0.1229 _refine_ls_wR_factor_gt 0.1229 _refine_ls_goodness_of_fit_ref 1.202 _refine_ls_restrained_S_all 1.202 _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 Sb1 Sb 0.0000 0.0000 0.0000 0.0149(8) Uani 1 16 d S . . Se1 Se -0.5000 -0.5000 0.18100(15) 0.0158(8) Uani 1 8 d S . . Ni1 Ni -0.5000 0.0000 0.10009(14) 0.0162(8) Uani 1 4 d S . . Ni2 Ni -0.5000 -0.5000 0.0000 0.0157(11) Uani 1 16 d S . . Ni3 Ni -1.0000 -1.0000 0.1981(6) 0.022(2) Uani 0.36 8 d SP . . 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 Sb1 0.0084(9) 0.0084(9) 0.0279(15) 0.000 0.000 0.000 Se1 0.0107(9) 0.0107(9) 0.0260(15) 0.000 0.000 0.000 Ni1 0.0124(12) 0.0096(12) 0.0265(15) 0.000 0.000 0.000 Ni2 0.0108(14) 0.0108(14) 0.026(2) 0.000 0.000 0.000 Ni3 0.020(3) 0.020(3) 0.024(5) 0.000 0.000 0.000