#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1004006.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_1004006 loop_ _publ_author_name 'Thomas K. Reynolds' 'Joshua G. Bales' 'Francis J. DiSalvo' _publ_section_title ; Synthesis and Properties of a New Metal-Rich Nickel Antimonide Telluride or Selenide: Ni7-SbX2 ( \d ≈ 1.3; X \\db Se or Te) ; _journal_issue 11 _journal_name_full 'Chemistry of Materials' _journal_page_first 4746 _journal_page_last 4751 _journal_volume 14 _journal_year 2002 _chemical_formula_moiety ? _chemical_formula_sum 'Ni5.66 Sb Te2' _chemical_formula_weight 709.25 _chemical_melting_point ? _chemical_name_common 'Nickel Antimonide Telluride' _chemical_name_systematic ; ; _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M I4/mmm _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 3.7824(5) _cell_length_b 3.7824(5) _cell_length_c 19.244(4) _cell_measurement_reflns_used ? _cell_measurement_temperature 164(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 275.32(8) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker SMART' _computing_data_reduction SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material 'WingX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'Sir92 (Altomare et al., 1993)' _diffrn_ambient_temperature 164(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type ? _diffrn_measurement_method 'omega and phi scans' _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 0.0320 _diffrn_reflns_av_sigmaI/netI 0.0159 _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 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 1703 _diffrn_reflns_theta_full 30.42 _diffrn_reflns_theta_max 30.42 _diffrn_reflns_theta_min 4.24 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 34.002 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type Empirical _exptl_absorpt_process_details ? _exptl_crystal_colour black _exptl_crystal_density_diffrn 8.556 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 627 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.069 _refine_diff_density_min -3.461 _refine_diff_density_rms 0.531 _refine_ls_extinction_coef 0.0248(14) _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 1.052 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 17 _refine_ls_number_reflns 159 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0229 _refine_ls_R_factor_gt 0.0225 _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^)+(0.0340P)^2^+5.3532P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0537 _refine_ls_wR_factor_ref 0.0541 _reflns_number_gt 158 _reflns_number_total 159 _reflns_threshold_expression >2sigma(I) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y, -z' '-x, y, -z' '-y, -x, -z' 'y, x, -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' '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' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' '-x, y, z' 'x, -y, z' 'y, x, z' '-y, -x, 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' '-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' '-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 Te1 Te 0.0000 0.0000 0.18143(3) 0.0043(3) Uani 1 8 d S . . Sb1 Sb 0.0000 0.0000 0.5000 0.0029(3) Uani 1 16 d S . . Ni1 Ni 0.0000 0.0000 0.0000 0.0034(4) Uani 1 16 d S . . Ni2 Ni 0.0000 0.5000 0.09372(5) 0.0041(3) Uani 1 4 d S . . Ni3 Ni 0.0000 0.0000 0.3098(2) 0.0057(14) Uani 0.330(8) 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 Te1 0.0040(3) 0.0040(3) 0.0048(4) 0.000 0.000 0.000 Sb1 0.0037(3) 0.0037(3) 0.0013(4) 0.000 0.000 0.000 Ni1 0.0041(6) 0.0041(6) 0.0021(8) 0.000 0.000 0.000 Ni2 0.0051(5) 0.0040(5) 0.0033(5) 0.000 0.000 0.000 Ni3 0.0082(16) 0.0082(16) 0.001(2) 0.000 0.000 0.000 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' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'