data_p312 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al Cl O6 Pb2 Te' _chemical_formula_weight 700.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 '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' 'Pb' 'Pb' -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z' '-x+y, y, -z' 'x, x-y, -z' _cell_length_a 5.0441(7) _cell_length_b 5.0441(7) _cell_length_c 9.4210(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 207.58(6) _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 ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.603 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 294 _exptl_absorpt_coefficient_mu 44.349 _exptl_absorpt_correction_type ? _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 2427 _diffrn_reflns_av_R_equivalents 0.0251 _diffrn_reflns_av_sigmaI/netI 0.0153 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.16 _diffrn_reflns_theta_max 30.10 _reflns_number_total 422 _reflns_number_gt 422 _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 ? _computing_publication_material ? _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^)+(0.0697P)^2^+3.6869P] 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 none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.43(3) _refine_ls_number_reflns 422 _refine_ls_number_parameters 21 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0420 _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.1117 _refine_ls_wR_factor_gt 0.1117 _refine_ls_goodness_of_fit_ref 1.205 _refine_ls_restrained_S_all 1.205 _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 Al Al 0.6667 0.3333 0.5000 0.012(2) Uani 1 6 d S . . Te Te 0.0000 0.0000 0.5000 0.0182(8) Uani 1 6 d S . . Pb Pb 0.3333 0.6667 0.23924(9) 0.0239(3) Uani 1 3 d S . . O1 O 0.335(2) 0.0376(19) 0.3873(9) 0.0195(15) Uani 1 1 d . . . Cl1 Cl 0.6667 0.3333 0.0000 0.131(9) Uiso 1.16(8) 6 d SP . . Cl2 Cl 0.0000 0.0000 0.0000 0.131(9) Uiso 0.84(7) 6 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 Al 0.015(3) 0.015(3) 0.004(5) 0.000 0.000 0.0076(13) Te 0.0012(4) 0.0012(4) 0.052(2) 0.000 0.000 0.0006(2) Pb 0.0201(3) 0.0201(3) 0.0316(4) 0.000 0.000 0.01005(17) O1 0.006(3) 0.009(4) 0.043(4) -0.004(3) 0.001(4) 0.002(3) _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 Al O1 1.911(9) 4_666 ? Al O1 1.911(9) . ? Al O1 1.911(9) 2_655 ? Al O1 1.911(9) 5_656 ? Al O1 1.911(9) 3_665 ? Al O1 1.911(9) 6_556 ? Al Te 2.9122(4) 1_655 ? Al Te 2.9122(4) . ? Al Te 2.9122(4) 1_665 ? Te O1 1.924(9) 6_556 ? Te O1 1.924(9) 3 ? Te O1 1.924(8) 5_556 ? Te O1 1.924(8) 2 ? Te O1 1.924(8) . ? Te O1 1.924(8) 4_556 ? Te Al 2.9122(4) 1_455 ? Te Al 2.9122(4) 1_445 ? Pb O1 2.330(8) 1_565 ? Pb O1 2.330(8) 2 ? Pb O1 2.330(8) 3_665 ? Pb Cl1 3.6825(7) 1_455 ? Pb Cl2 3.6825(7) . ? Pb Cl2 3.6825(7) 1_565 ? Pb Cl1 3.6825(7) 1_565 ? Pb Cl2 3.6825(7) 1_665 ? Pb Cl1 3.6825(7) . ? O1 Pb 2.330(8) 1_545 ? Cl1 Cl2 2.9122(4) 1_655 ? Cl1 Cl2 2.9122(4) 1_665 ? Cl1 Cl2 2.9122(4) . ? Cl1 Pb 3.6825(7) 4_655 ? Cl1 Pb 3.6825(7) 1_655 ? Cl1 Pb 3.6825(7) 1_545 ? Cl1 Pb 3.6825(7) 4_765 ? Cl1 Pb 3.6825(7) 4_665 ? Cl2 Cl1 2.9122(4) 1_455 ? Cl2 Cl1 2.9122(4) 1_445 ? Cl2 Pb 3.6825(7) 4 ? Cl2 Pb 3.6825(7) 1_545 ? Cl2 Pb 3.6825(7) 4_655 ? Cl2 Pb 3.6825(7) 4_665 ? Cl2 Pb 3.6825(7) 1_445 ? 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 O1 Al O1 170.7(5) 4_666 . ? O1 Al O1 94.9(5) 4_666 2_655 ? O1 Al O1 92.1(4) . 2_655 ? O1 Al O1 92.1(4) 4_666 5_656 ? O1 Al O1 94.9(5) . 5_656 ? O1 Al O1 81.5(5) 2_655 5_656 ? O1 Al O1 81.5(5) 4_666 3_665 ? O1 Al O1 92.1(4) . 3_665 ? O1 Al O1 92.1(4) 2_655 3_665 ? O1 Al O1 170.7(5) 5_656 3_665 ? O1 Al O1 92.1(4) 4_666 6_556 ? O1 Al O1 81.5(5) . 6_556 ? O1 Al O1 170.7(5) 2_655 6_556 ? O1 Al O1 92.1(4) 5_656 6_556 ? O1 Al O1 94.9(5) 3_665 6_556 ? O1 Al Te 94.7(2) 4_666 1_655 ? O1 Al Te 94.7(2) . 1_655 ? O1 Al Te 40.8(3) 2_655 1_655 ? O1 Al Te 40.8(3) 5_656 1_655 ? O1 Al Te 132.5(3) 3_665 1_655 ? O1 Al Te 132.5(3) 6_556 1_655 ? O1 Al Te 132.5(3) 4_666 . ? O1 Al Te 40.8(3) . . ? O1 Al Te 132.5(3) 2_655 . ? O1 Al Te 94.7(2) 5_656 . ? O1 Al Te 94.7(2) 3_665 . ? O1 Al Te 40.8(3) 6_556 . ? Te Al Te 120.0 1_655 . ? O1 Al Te 40.8(3) 4_666 1_665 ? O1 Al Te 132.5(3) . 1_665 ? O1 Al Te 94.7(2) 2_655 1_665 ? O1 Al Te 132.5(3) 5_656 1_665 ? O1 Al Te 40.8(3) 3_665 1_665 ? O1 Al Te 94.7(2) 6_556 1_665 ? Te Al Te 120.0 1_655 1_665 ? Te Al Te 120.0 . 1_665 ? O1 Te O1 170.2(5) 6_556 3 ? O1 Te O1 92.5(4) 6_556 5_556 ? O1 Te O1 95.0(5) 3 5_556 ? O1 Te O1 95.0(5) 6_556 2 ? O1 Te O1 92.5(4) 3 2 ? O1 Te O1 80.9(5) 5_556 2 ? O1 Te O1 80.9(5) 6_556 . ? O1 Te O1 92.5(4) 3 . ? O1 Te O1 170.2(5) 5_556 . ? O1 Te O1 92.5(4) 2 . ? O1 Te O1 92.5(4) 6_556 4_556 ? O1 Te O1 80.9(5) 3 4_556 ? O1 Te O1 92.5(4) 5_556 4_556 ? O1 Te O1 170.2(5) 2 4_556 ? O1 Te O1 95.0(5) . 4_556 ? O1 Te Al 94.9(2) 6_556 1_455 ? O1 Te Al 94.9(2) 3 1_455 ? O1 Te Al 40.4(3) 5_556 1_455 ? O1 Te Al 40.4(3) 2 1_455 ? O1 Te Al 132.5(3) . 1_455 ? O1 Te Al 132.5(3) 4_556 1_455 ? O1 Te Al 40.4(3) 6_556 . ? O1 Te Al 132.5(3) 3 . ? O1 Te Al 132.5(3) 5_556 . ? O1 Te Al 94.9(2) 2 . ? O1 Te Al 40.4(3) . . ? O1 Te Al 94.9(2) 4_556 . ? Al Te Al 120.0 1_455 . ? O1 Te Al 132.5(3) 6_556 1_445 ? O1 Te Al 40.4(3) 3 1_445 ? O1 Te Al 94.9(2) 5_556 1_445 ? O1 Te Al 132.5(3) 2 1_445 ? O1 Te Al 94.9(2) . 1_445 ? O1 Te Al 40.4(3) 4_556 1_445 ? Al Te Al 120.0 1_455 1_445 ? Al Te Al 120.0 . 1_445 ? O1 Pb O1 87.8(3) 1_565 2 ? O1 Pb O1 87.8(3) 1_565 3_665 ? O1 Pb O1 87.8(3) 2 3_665 ? O1 Pb Cl1 111.7(2) 1_565 1_455 ? O1 Pb Cl1 79.4(2) 2 1_455 ? O1 Pb Cl1 156.0(2) 3_665 1_455 ? O1 Pb Cl2 156.4(2) 1_565 . ? O1 Pb Cl2 79.6(2) 2 . ? O1 Pb Cl2 111.3(2) 3_665 . ? Cl1 Pb Cl2 46.583(8) 1_455 . ? O1 Pb Cl2 79.6(2) 1_565 1_565 ? O1 Pb Cl2 111.3(2) 2 1_565 ? O1 Pb Cl2 156.4(2) 3_665 1_565 ? Cl1 Pb Cl2 46.583(8) 1_455 1_565 ? Cl2 Pb Cl2 86.451(18) . 1_565 ? O1 Pb Cl1 79.4(2) 1_565 1_565 ? O1 Pb Cl1 156.0(2) 2 1_565 ? O1 Pb Cl1 111.7(2) 3_665 1_565 ? Cl1 Pb Cl1 86.451(18) 1_455 1_565 ? Cl2 Pb Cl1 104.52(2) . 1_565 ? Cl2 Pb Cl1 46.583(8) 1_565 1_565 ? O1 Pb Cl2 111.3(2) 1_565 1_665 ? O1 Pb Cl2 156.4(2) 2 1_665 ? O1 Pb Cl2 79.6(2) 3_665 1_665 ? Cl1 Pb Cl2 104.52(2) 1_455 1_665 ? Cl2 Pb Cl2 86.451(18) . 1_665 ? Cl2 Pb Cl2 86.451(18) 1_565 1_665 ? Cl1 Pb Cl2 46.583(8) 1_565 1_665 ? O1 Pb Cl1 156.0(2) 1_565 . ? O1 Pb Cl1 111.7(2) 2 . ? O1 Pb Cl1 79.4(2) 3_665 . ? Cl1 Pb Cl1 86.451(18) 1_455 . ? Cl2 Pb Cl1 46.583(8) . . ? Cl2 Pb Cl1 104.52(2) 1_565 . ? Cl1 Pb Cl1 86.451(18) 1_565 . ? Cl2 Pb Cl1 46.583(8) 1_665 . ? Al O1 Te 98.8(4) . . ? Al O1 Pb 127.6(4) . 1_545 ? Te O1 Pb 126.9(4) . 1_545 ? Cl2 Cl1 Cl2 120.0 1_655 1_665 ? Cl2 Cl1 Cl2 120.0 1_655 . ? Cl2 Cl1 Cl2 120.0 1_665 . ? Cl2 Cl1 Pb 66.709(4) 1_655 4_655 ? Cl2 Cl1 Pb 142.262(12) 1_665 4_655 ? Cl2 Cl1 Pb 66.708(4) . 4_655 ? Cl2 Cl1 Pb 66.709(4) 1_655 1_655 ? Cl2 Cl1 Pb 66.709(4) 1_665 1_655 ? Cl2 Cl1 Pb 142.262(12) . 1_655 ? Pb Cl1 Pb 133.417(8) 4_655 1_655 ? Cl2 Cl1 Pb 66.709(4) 1_655 1_545 ? Cl2 Cl1 Pb 142.262(12) 1_665 1_545 ? Cl2 Cl1 Pb 66.709(4) . 1_545 ? Pb Cl1 Pb 75.48(2) 4_655 1_545 ? Pb Cl1 Pb 86.451(18) 1_655 1_545 ? Cl2 Cl1 Pb 66.709(4) 1_655 4_765 ? Cl2 Cl1 Pb 66.709(4) 1_665 4_765 ? Cl2 Cl1 Pb 142.262(12) . 4_765 ? Pb Cl1 Pb 86.451(18) 4_655 4_765 ? Pb Cl1 Pb 75.48(2) 1_655 4_765 ? Pb Cl1 Pb 133.417(8) 1_545 4_765 ? Cl2 Cl1 Pb 142.262(12) 1_655 . ? Cl2 Cl1 Pb 66.709(4) 1_665 . ? Cl2 Cl1 Pb 66.709(4) . . ? Pb Cl1 Pb 133.417(8) 4_655 . ? Pb Cl1 Pb 86.451(18) 1_655 . ? Pb Cl1 Pb 86.451(18) 1_545 . ? Pb Cl1 Pb 133.417(8) 4_765 . ? Cl2 Cl1 Pb 142.262(12) 1_655 4_665 ? Cl2 Cl1 Pb 66.709(4) 1_665 4_665 ? Cl2 Cl1 Pb 66.709(4) . 4_665 ? Pb Cl1 Pb 86.451(18) 4_655 4_665 ? Pb Cl1 Pb 133.417(8) 1_655 4_665 ? Pb Cl1 Pb 133.417(8) 1_545 4_665 ? Pb Cl1 Pb 86.451(18) 4_765 4_665 ? Pb Cl1 Pb 75.48(2) . 4_665 ? Cl1 Cl2 Cl1 120.0 1_455 1_445 ? Cl1 Cl2 Cl1 120.0 1_455 . ? Cl1 Cl2 Cl1 120.0 1_445 . ? Cl1 Cl2 Pb 66.709(4) 1_455 . ? Cl1 Cl2 Pb 142.262(12) 1_445 . ? Cl1 Cl2 Pb 66.709(4) . . ? Cl1 Cl2 Pb 66.709(4) 1_455 4 ? Cl1 Cl2 Pb 66.709(4) 1_445 4 ? Cl1 Cl2 Pb 142.262(12) . 4 ? Pb Cl2 Pb 133.417(8) . 4 ? Cl1 Cl2 Pb 142.262(12) 1_455 1_545 ? Cl1 Cl2 Pb 66.709(4) 1_445 1_545 ? Cl1 Cl2 Pb 66.709(4) . 1_545 ? Pb Cl2 Pb 86.451(18) . 1_545 ? Pb Cl2 Pb 133.417(8) 4 1_545 ? Cl1 Cl2 Pb 142.262(12) 1_455 4_655 ? Cl1 Cl2 Pb 66.709(4) 1_445 4_655 ? Cl1 Cl2 Pb 66.709(4) . 4_655 ? Pb Cl2 Pb 133.417(8) . 4_655 ? Pb Cl2 Pb 86.451(18) 4 4_655 ? Pb Cl2 Pb 75.48(2) 1_545 4_655 ? Cl1 Cl2 Pb 66.709(4) 1_455 4_665 ? Cl1 Cl2 Pb 142.262(12) 1_445 4_665 ? Cl1 Cl2 Pb 66.709(4) . 4_665 ? Pb Cl2 Pb 75.48(2) . 4_665 ? Pb Cl2 Pb 86.451(18) 4 4_665 ? Pb Cl2 Pb 133.417(8) 1_545 4_665 ? Pb Cl2 Pb 86.451(18) 4_655 4_665 ? Cl1 Cl2 Pb 66.709(4) 1_455 1_445 ? Cl1 Cl2 Pb 66.709(4) 1_445 1_445 ? Cl1 Cl2 Pb 142.262(12) . 1_445 ? Pb Cl2 Pb 86.451(18) . 1_445 ? Pb Cl2 Pb 75.48(2) 4 1_445 ? Pb Cl2 Pb 86.451(18) 1_545 1_445 ? Pb Cl2 Pb 133.417(8) 4_655 1_445 ? Pb Cl2 Pb 133.417(8) 4_665 1_445 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 30.10 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 6.745 _refine_diff_density_min -2.002 _refine_diff_density_rms 0.572