#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/02/4000203.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_paper_doi 10.1021/cm020585r _journal_year 2002 _chemical_formula_sum 'Ni5.72 Sb Se2' _chemical_formula_weight 615.49 _chemical_name_common 'Nickel Antimonide Selenide' _space_group_IT_number 139 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 3.7021(5) _cell_length_b 3.7021(5) _cell_length_c 18.593(3) _cell_measurement_temperature 293(2) _cell_volume 254.83(7) _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Bruker SMART CCD' _diffrn_measurement_method '\w and \f' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1701 _diffrn_reflns_av_sigmaI/netI 0.0779 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 1433 _diffrn_reflns_theta_max 29.12 _diffrn_reflns_theta_min 4.38 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 40.012 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'X-SHAPE (Stoe, 1996)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 8.021 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description plate _exptl_crystal_F_000 558 _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.02 _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_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.202 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 16 _refine_ls_number_reflns 132 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.202 _refine_ls_R_factor_all 0.0533 _refine_ls_R_factor_gt 0.0533 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+18.5398P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1229 _refine_ls_wR_factor_ref 0.1229 _reflns_number_gt 132 _reflns_number_total 132 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M 'I 4/mmm' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000203 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' 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