#------------------------------------------------------------------------------ #$Date: 2012-12-02 18:16:17 +0200 (Sun, 02 Dec 2012) $ #$Revision: 69051 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/54/4115497.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_4115497 loop_ _publ_author_name 'Gissur \"Orlygsson' 'Bernd Harbrecht' _publ_section_title ; Structure, Properties, and Bonding of ZrTe (MnP Type), a Low-Symmetry, High-Temperature Modification of ZrTe (WC Type) ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 4168 _journal_page_last 4173 _journal_volume 123 _journal_year 2001 _chemical_formula_sum 'Te Zr' _chemical_formula_weight 218.82 _chemical_name_systematic ; ? ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _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 4 _cell_length_a 7.3915(15) _cell_length_b 3.7723(8) _cell_length_c 6.9434(14) _cell_measurement_reflns_used 3024 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.25 _cell_measurement_theta_min 4 _cell_volume 193.60(7) _computing_cell_refinement IPDS-software _computing_data_collection IPDS-software _computing_data_reduction IPDS-software _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.852 _diffrn_measured_fraction_theta_max 0.852 _diffrn_measurement_device_type 'STOE and Cie, IPDS' _diffrn_measurement_method 'image plate detector' _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 0.0449 _diffrn_reflns_av_sigmaI/netI 0.0224 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1796 _diffrn_reflns_theta_full 30.18 _diffrn_reflns_theta_max 30.18 _diffrn_reflns_theta_min 4.03 _exptl_absorpt_coefficient_mu 19.896 _exptl_absorpt_correction_T_max 0.4947 _exptl_absorpt_correction_T_min 0.3556 _exptl_absorpt_correction_type analytical _exptl_crystal_colour 'silver lustre' _exptl_crystal_density_diffrn 7.507 _exptl_crystal_description rectangular _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.070 _exptl_crystal_size_mid 0.055 _exptl_crystal_size_min 0.040 _refine_diff_density_max 1.335 _refine_diff_density_min -1.649 _refine_diff_density_rms 0.334 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.208 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 13 _refine_ls_number_reflns 281 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.208 _refine_ls_R_factor_all 0.0215 _refine_ls_R_factor_gt 0.0212 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.5079P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.0519 _reflns_number_gt 278 _reflns_number_total 281 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ja004164r.cif _[local]_cod_data_source_block ha180 _cod_database_code 4115497 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-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 Te1 Te 0.70906(5) 0.2500 0.42623(4) 0.00387(16) Uani 1 2 d S Zr2 Zr 1.00829(7) 0.2500 0.69123(7) 0.00453(17) Uani 1 2 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 Te1 0.0044(2) 0.0038(2) 0.0034(2) 0.000 -0.00057(10) 0.000 Zr2 0.0043(3) 0.0059(3) 0.0033(3) 0.000 0.00006(15) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Zr Zr -2.9673 0.5597 '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' 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 Zr2 Te1 Zr2 68.278(18) . 5_766 Zr2 Te1 Zr2 68.278(18) . 5_756 Zr2 Te1 Zr2 80.13(2) 5_766 5_756 Zr2 Te1 Zr2 140.180(10) . 2_654 Zr2 Te1 Zr2 129.959(16) 5_766 2_654 Zr2 Te1 Zr2 79.851(15) 5_756 2_654 Zr2 Te1 Zr2 140.180(10) . 2_664 Zr2 Te1 Zr2 79.851(15) 5_766 2_664 Zr2 Te1 Zr2 129.959(15) 5_756 2_664 Zr2 Te1 Zr2 78.96(2) 2_654 2_664 Zr2 Te1 Zr2 79.433(17) . 6_557 Zr2 Te1 Zr2 126.204(15) 5_766 6_557 Zr2 Te1 Zr2 126.204(15) 5_756 6_557 Zr2 Te1 Zr2 102.477(18) 2_654 6_557 Zr2 Te1 Zr2 102.477(18) 2_664 6_557 Te1 Zr2 Te1 111.722(18) . 5_766 Te1 Zr2 Te1 111.722(18) . 5_756 Te1 Zr2 Te1 80.13(2) 5_766 5_756 Te1 Zr2 Te1 86.299(17) . 2_665 Te1 Zr2 Te1 97.465(16) 5_766 2_665 Te1 Zr2 Te1 161.51(2) 5_756 2_665 Te1 Zr2 Te1 86.299(17) . 2_655 Te1 Zr2 Te1 161.51(2) 5_766 2_655 Te1 Zr2 Te1 97.465(16) 5_756 2_655 Te1 Zr2 Te1 78.96(2) 2_665 2_655 Te1 Zr2 Te1 158.95(2) . 6_657 Te1 Zr2 Te1 83.986(16) 5_766 6_657 Te1 Zr2 Te1 83.986(16) 5_756 6_657 Te1 Zr2 Te1 77.523(18) 2_665 6_657 Te1 Zr2 Te1 77.523(18) 2_655 6_657 Te1 Zr2 Zr2 56.637(17) . 5_756 Te1 Zr2 Zr2 99.94(2) 5_766 5_756 Te1 Zr2 Zr2 55.085(14) 5_756 5_756 Te1 Zr2 Zr2 142.72(3) 2_665 5_756 Te1 Zr2 Zr2 93.430(17) 2_655 5_756 Te1 Zr2 Zr2 136.851(19) 6_657 5_756 Te1 Zr2 Zr2 56.637(17) . 5_766 Te1 Zr2 Zr2 55.085(14) 5_766 5_766 Te1 Zr2 Zr2 99.94(2) 5_756 5_766 Te1 Zr2 Zr2 93.430(18) 2_665 5_766 Te1 Zr2 Zr2 142.72(3) 2_655 5_766 Te1 Zr2 Zr2 136.851(19) 6_657 5_766 Zr2 Zr2 Zr2 70.71(3) 5_756 5_766 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Te1 Zr2 2.8771(7) . Te1 Zr2 2.9305(6) 5_766 Te1 Zr2 2.9305(6) 5_756 Te1 Zr2 2.9666(6) 2_654 Te1 Zr2 2.9666(6) 2_664 Te1 Zr2 3.0426(8) 6_557 Zr2 Te1 2.9305(6) 5_766 Zr2 Te1 2.9305(6) 5_756 Zr2 Te1 2.9666(6) 2_665 Zr2 Te1 2.9666(6) 2_655 Zr2 Te1 3.0426(8) 6_657 Zr2 Zr2 3.2595(9) 5_756 Zr2 Zr2 3.2595(9) 5_766