data_la2n_l_tr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Al Ge2 Li O6' _chemical_formula_weight 275.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Li' 'Li' -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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' 'Ge' 'Ge' 0.1547 1.8001 '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' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.89860(10) _cell_length_b 8.40080(10) _cell_length_c 5.40160(10) _cell_angle_alpha 90.00 _cell_angle_beta 110.6480(10) _cell_angle_gamma 90.00 _cell_volume 420.323(10) _cell_formula_units_Z 4 _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 4.347 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 512 _exptl_absorpt_coefficient_mu 14.452 _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 13326 _diffrn_reflns_av_R_equivalents 0.0211 _diffrn_reflns_av_sigmaI/netI 0.0137 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.85 _diffrn_reflns_theta_max 38.66 _reflns_number_total 2251 _reflns_number_gt 2216 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^ > 2\s(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^)+(0.0287P)^2^+0.6537P] 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 0.0131(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2251 _refine_ls_number_parameters 92 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0223 _refine_ls_R_factor_gt 0.0218 _refine_ls_wR_factor_ref 0.0592 _refine_ls_wR_factor_gt 0.0589 _refine_ls_goodness_of_fit_ref 1.191 _refine_ls_restrained_S_all 1.191 _refine_ls_shift/su_max 0.001 _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 Li1 Li 0.5058(4) 0.2845(5) 0.8022(8) 0.0201(7) Uani 1 1 d . . . Al3 Al 0.49528(4) 0.08633(5) 0.24665(7) 0.00101(7) Uani 1 1 d . . . Ge1 Ge 0.292643(17) 0.58272(2) 0.72762(3) 0.00647(5) Uani 1 1 d . . . Ge2 Ge 0.280712(17) 0.38681(2) 0.22861(3) 0.00573(5) Uani 1 1 d . . . O1 O 0.10472(12) 0.57312(14) 0.6469(2) 0.00771(17) Uani 1 1 d . . . O2 O 0.36069(13) 0.50678(15) 1.0576(2) 0.00980(19) Uani 1 1 d . . . O3 O 0.38744(14) 0.75759(15) 0.7996(2) 0.01087(19) Uani 1 1 d . . . O4 O 0.35782(13) 0.43564(15) 0.5649(2) 0.00928(18) Uani 1 1 d . . . O5 O 0.09173(13) 0.40185(14) 0.1283(2) 0.00726(17) Uani 1 1 d . . . O6 O 0.32670(14) 0.18988(15) 0.2157(3) 0.0119(2) Uani 1 1 d . . . 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 Li1 0.0178(16) 0.0205(17) 0.0186(15) 0.0026(14) 0.0022(12) 0.0023(14) Al3 0.00036(16) 0.00064(15) 0.00205(17) -0.00004(11) 0.00043(12) 0.00005(12) Ge1 0.00541(7) 0.00601(8) 0.00856(8) -0.00167(4) 0.00315(5) -0.00172(5) Ge2 0.00499(7) 0.00609(7) 0.00620(7) 0.00024(4) 0.00209(5) 0.00109(5) O1 0.0048(4) 0.0082(4) 0.0092(4) 0.0003(3) 0.0014(3) -0.0003(3) O2 0.0079(4) 0.0130(5) 0.0081(4) 0.0023(4) 0.0023(3) -0.0021(4) O3 0.0128(5) 0.0078(4) 0.0123(5) -0.0011(3) 0.0047(4) -0.0055(4) O4 0.0088(4) 0.0116(5) 0.0064(4) -0.0010(3) 0.0014(3) 0.0031(4) O5 0.0053(4) 0.0076(4) 0.0083(4) 0.0003(3) 0.0018(3) 0.0008(3) O6 0.0107(4) 0.0069(4) 0.0207(5) 0.0007(4) 0.0088(4) 0.0024(4) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Li1 O4 2.019(4) . ? Li1 O3 2.065(4) 3_667 ? Li1 O5 2.150(5) 4_666 ? Li1 O1 2.153(5) 2_546 ? Li1 O2 2.166(5) 3_667 ? Li1 Ge1 2.846(4) 3_667 ? Li1 Al3 2.953(4) 1_556 ? Li1 Al3 3.126(4) 3_656 ? Li1 Ge1 3.208(4) . ? Li1 Ge2 3.225(4) 4_666 ? Li1 Ge2 3.230(4) . ? Al3 O3 1.8259(12) 3_666 ? Al3 O6 1.8364(13) . ? Al3 O1 1.9157(12) 4_665 ? Al3 O5 1.9449(12) 4_666 ? Al3 O5 2.0027(12) 2_545 ? Al3 O1 2.0067(12) 2_545 ? Al3 Li1 2.953(4) 1_554 ? Al3 Li1 3.126(5) 3_656 ? Ge1 O3 1.7125(12) . ? Ge1 O1 1.7564(12) . ? Ge1 O4 1.7652(12) . ? Ge1 O2 1.7861(12) . ? Ge1 Li1 2.846(4) 3_667 ? Ge2 O6 1.7238(13) . ? Ge2 O2 1.7355(12) 1_554 ? Ge2 O4 1.7527(12) . ? Ge2 O5 1.7590(12) . ? Ge2 Li1 3.225(4) 4_565 ? O1 Al3 1.9157(12) 4_566 ? O1 Al3 2.0067(12) 2 ? O1 Li1 2.153(5) 2_556 ? O2 Ge2 1.7355(12) 1_556 ? O2 Li1 2.166(5) 3_667 ? O3 Al3 1.8259(12) 3_666 ? O3 Li1 2.065(4) 3_667 ? O5 Al3 1.9449(12) 4_565 ? O5 Al3 2.0027(12) 2 ? O5 Li1 2.150(5) 4_565 ? 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 O4 Li1 O3 139.4(2) . 3_667 ? O4 Li1 O5 119.4(2) . 4_666 ? O3 Li1 O5 101.21(18) 3_667 4_666 ? O4 Li1 O1 108.21(18) . 2_546 ? O3 Li1 O1 79.78(16) 3_667 2_546 ? O5 Li1 O1 75.67(15) 4_666 2_546 ? O4 Li1 O2 85.95(17) . 3_667 ? O3 Li1 O2 75.47(14) 3_667 3_667 ? O5 Li1 O2 117.10(19) 4_666 3_667 ? O1 Li1 O2 153.9(2) 2_546 3_667 ? O4 Li1 Ge1 116.32(19) . 3_667 ? O3 Li1 Ge1 36.63(8) 3_667 3_667 ? O5 Li1 Ge1 114.48(16) 4_666 3_667 ? O1 Li1 Ge1 115.93(17) 2_546 3_667 ? O2 Li1 Ge1 38.85(8) 3_667 3_667 ? O4 Li1 Al3 130.19(19) . 1_556 ? O3 Li1 Al3 37.70(8) 3_667 1_556 ? O5 Li1 Al3 94.46(15) 4_666 1_556 ? O1 Li1 Al3 42.81(8) 2_546 1_556 ? O2 Li1 Al3 111.36(16) 3_667 1_556 ? Ge1 Li1 Al3 73.16(10) 3_667 1_556 ? O4 Li1 Al3 126.38(18) . 3_656 ? O3 Li1 Al3 84.42(14) 3_667 3_656 ? O5 Li1 Al3 39.42(8) 4_666 3_656 ? O1 Li1 Al3 37.09(8) 2_546 3_656 ? O2 Li1 Al3 145.07(17) 3_667 3_656 ? Ge1 Li1 Al3 116.51(13) 3_667 3_656 ? Al3 Li1 Al3 60.46(8) 1_556 3_656 ? O4 Li1 Ge1 29.71(8) . . ? O3 Li1 Ge1 109.69(18) 3_667 . ? O5 Li1 Ge1 149.08(18) 4_666 . ? O1 Li1 Ge1 108.61(15) 2_546 . ? O2 Li1 Ge1 72.83(12) 3_667 . ? Ge1 Li1 Ge1 91.66(12) 3_667 . ? Al3 Li1 Ge1 109.41(13) 1_556 . ? Al3 Li1 Ge1 141.75(14) 3_656 . ? O4 Li1 Ge2 131.07(19) . 4_666 ? O3 Li1 Ge2 84.70(13) 3_667 4_666 ? O5 Li1 Ge2 30.66(7) 4_666 4_666 ? O1 Li1 Ge2 97.84(15) 2_546 4_666 ? O2 Li1 Ge2 88.10(13) 3_667 4_666 ? Ge1 Li1 Ge2 85.89(10) 3_667 4_666 ? Al3 Li1 Ge2 97.00(11) 1_556 4_666 ? Al3 Li1 Ge2 61.49(8) 3_656 4_666 ? Ge1 Li1 Ge2 151.55(15) . 4_666 ? O4 Li1 Ge2 28.73(7) . . ? O3 Li1 Ge2 166.2(2) 3_667 . ? O5 Li1 Ge2 91.14(14) 4_666 . ? O1 Li1 Ge2 97.61(14) 2_546 . ? O2 Li1 Ge2 104.44(15) 3_667 . ? Ge1 Li1 Ge2 141.34(16) 3_667 . ? Al3 Li1 Ge2 136.04(14) 1_556 . ? Al3 Li1 Ge2 101.75(12) 3_656 . ? Ge1 Li1 Ge2 58.07(7) . . ? Ge2 Li1 Ge2 109.09(13) 4_666 . ? O3 Al3 O6 104.39(6) 3_666 . ? O3 Al3 O1 90.79(6) 3_666 4_665 ? O6 Al3 O1 153.05(6) . 4_665 ? O3 Al3 O5 90.58(6) 3_666 4_666 ? O6 Al3 O5 99.39(6) . 4_666 ? O1 Al3 O5 102.64(5) 4_665 4_666 ? O3 Al3 O5 166.34(6) 3_666 2_545 ? O6 Al3 O5 84.97(6) . 2_545 ? O1 Al3 O5 84.66(5) 4_665 2_545 ? O5 Al3 O5 77.92(5) 4_666 2_545 ? O3 Al3 O1 89.70(5) 3_666 2_545 ? O6 Al3 O1 80.60(6) . 2_545 ? O1 Al3 O1 77.29(5) 4_665 2_545 ? O5 Al3 O1 179.72(6) 4_666 2_545 ? O5 Al3 O1 101.80(5) 2_545 2_545 ? O3 Al3 Li1 43.75(9) 3_666 1_554 ? O6 Al3 Li1 87.14(9) . 1_554 ? O1 Al3 Li1 88.86(9) 4_665 1_554 ? O5 Al3 Li1 133.47(9) 4_666 1_554 ? O5 Al3 Li1 148.55(9) 2_545 1_554 ? O1 Al3 Li1 46.81(9) 2_545 1_554 ? O3 Al3 Li1 133.42(9) 3_666 3_656 ? O6 Al3 Li1 119.25(9) . 3_656 ? O1 Al3 Li1 42.67(9) 4_665 3_656 ? O5 Al3 Li1 97.25(9) 4_666 3_656 ? O5 Al3 Li1 42.97(9) 2_545 3_656 ? O1 Al3 Li1 82.51(9) 2_545 3_656 ? Li1 Al3 Li1 119.54(8) 1_554 3_656 ? O3 Ge1 O1 122.91(6) . . ? O3 Ge1 O4 116.50(6) . . ? O1 Ge1 O4 112.67(6) . . ? O3 Ge1 O2 95.52(6) . . ? O1 Ge1 O2 103.01(5) . . ? O4 Ge1 O2 99.87(6) . . ? O3 Ge1 Li1 46.02(10) . 3_667 ? O1 Ge1 Li1 125.98(9) . 3_667 ? O4 Ge1 Li1 117.02(9) . 3_667 ? O2 Ge1 Li1 49.51(10) . 3_667 ? O3 Ge1 Li1 110.98(9) . . ? O1 Ge1 Li1 125.97(8) . . ? O4 Ge1 Li1 34.53(9) . . ? O2 Ge1 Li1 66.16(9) . . ? Li1 Ge1 Li1 88.34(12) 3_667 . ? O6 Ge2 O2 111.05(6) . 1_554 ? O6 Ge2 O4 104.00(6) . . ? O2 Ge2 O4 107.58(6) 1_554 . ? O6 Ge2 O5 108.89(6) . . ? O2 Ge2 O5 115.43(6) 1_554 . ? O4 Ge2 O5 109.25(6) . . ? O6 Ge2 Li1 79.82(9) . 4_565 ? O2 Ge2 Li1 152.63(8) 1_554 4_565 ? O4 Ge2 Li1 93.14(9) . 4_565 ? O5 Ge2 Li1 38.55(9) . 4_565 ? O6 Ge2 Li1 71.39(9) . . ? O2 Ge2 Li1 112.05(9) 1_554 . ? O4 Ge2 Li1 33.62(9) . . ? O5 Ge2 Li1 127.84(9) . . ? Li1 Ge2 Li1 95.13(10) 4_565 . ? Ge1 O1 Al3 128.08(7) . 4_566 ? Ge1 O1 Al3 110.12(6) . 2 ? Al3 O1 Al3 102.71(5) 4_566 2 ? Ge1 O1 Li1 118.14(12) . 2_556 ? Al3 O1 Li1 100.24(13) 4_566 2_556 ? Al3 O1 Li1 90.38(12) 2 2_556 ? Ge2 O2 Ge1 131.02(7) 1_556 . ? Ge2 O2 Li1 128.38(13) 1_556 3_667 ? Ge1 O2 Li1 91.64(12) . 3_667 ? Ge1 O3 Al3 155.36(8) . 3_666 ? Ge1 O3 Li1 97.35(14) . 3_667 ? Al3 O3 Li1 98.55(13) 3_666 3_667 ? Ge2 O4 Ge1 125.30(7) . . ? Ge2 O4 Li1 117.66(14) . . ? Ge1 O4 Li1 115.76(14) . . ? Ge2 O5 Al3 113.68(6) . 4_565 ? Ge2 O5 Al3 119.26(6) . 2 ? Al3 O5 Al3 102.08(5) 4_565 2 ? Ge2 O5 Li1 110.79(12) . 4_565 ? Al3 O5 Li1 112.24(12) 4_565 4_565 ? Al3 O5 Li1 97.60(13) 2 4_565 ? Ge2 O6 Al3 134.06(8) . . ? _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 38.66 _diffrn_measured_fraction_theta_full 0.941 _refine_diff_density_max 2.408 _refine_diff_density_min -1.059 _refine_diff_density_rms 0.253