data_1100928 _audit_author_name 'H. Emme, H.Huppertz' _chemical_name_systematic ; Trilutetiumpentaborate ; _chemical_name_common Trilutetiumpentaborate _chemical_melting_point ? _chemical_formula_moiety 'B5 Lu3 O12' _chemical_formula_sum 'B5 Lu3 O12' _chemical_formula_weight 770.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'B' 'B' 0.0013 0.0007 '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' 'Lu' 'Lu' -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pmna _symmetry_space_group_name_Hall '-P 2ac 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x, -y, -z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x, y, z' 'x-1/2, -y, z-1/2' _cell_length_a 12.76510(40) _cell_length_b 4.57500(20) _cell_length_c 12.44180(40) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 726.605(45) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 4810 _cell_measurement_theta_min 3.134 _cell_measurement_theta_max 40.250 _exptl_crystal_description platelet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 7.048 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1336 _exptl_absorpt_coefficient_mu 40.530 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.1714 _exptl_absorpt_correction_T_max 0.5091 _exptl_absorpt_process_details 'Herrendorf,B\"arnighausen,HABITUS, 1993/1997' _diffrn_radiation_collimation 0.35 _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'vertically mounted graphite crystal' _diffrn_measurement_device_type 'KappaCCD' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '95mm CCD camera on \k-goniostat' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14453 _diffrn_reflns_av_R_equivalents 0.0569 _diffrn_reflns_av_sigmaI/netI 0.0365 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.19 _diffrn_reflns_theta_max 37.48 _reflns_number_total 1928 _reflns_number_gt 1141 _reflns_threshold_expression >2sigma(I) _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^)+(0.0455P)^2^+0.0000P] 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 0.00070(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1928 _refine_ls_number_parameters 101 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0566 _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_ref 0.0850 _refine_ls_wR_factor_gt 0.0776 _refine_ls_goodness_of_fit_ref 0.957 _refine_ls_restrained_S_all 0.957 _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 Lu1 Lu 0.13248(2) 0.0000 0.5000 0.00495(8) Uani 1 2 d S . . Lu2 Lu 0.364559(15) -0.00123(6) 0.693646(15) 0.00552(7) Uani 1 1 d . . . B1 B 0.3381(5) -0.5000 0.5000 0.0060(11) Uani 1 2 d S . . B2 B 0.2980(5) -0.5285(14) 0.8497(4) 0.0077(11) Uani 1 1 d . . . B3 B 0.0000 0.4610(16) 0.3516(6) 0.0049(14) Uani 1 2 d S . . B4 B 0.0000 0.5409(17) 0.8744(7) 0.0075(16) Uani 1 2 d S . . O1 O 0.0000 0.2450(11) 0.4303(4) 0.0087(9) Uani 1 2 d S . . O2 O 0.0000 0.2384(11) 0.8617(4) 0.0093(10) Uani 1 2 d S . . O3 O 0.2963(3) -0.2201(8) 0.8485(2) 0.0079(7) Uani 1 1 d . . . O4 O 0.4049(3) -0.6634(9) 0.8546(3) 0.0090(7) Uani 1 1 d . . . O5 O 0.4042(2) -0.6674(8) 0.4266(3) 0.0079(6) Uani 1 1 d . . . O6 O 0.2500 -0.6615(11) 0.7500 0.0078(9) Uani 1 2 d S . . O7 O 0.5000 -0.3046(11) 0.7388(4) 0.0077(9) Uani 1 2 d S . . O8 O 0.2664(2) -0.6907(7) 0.5644(3) 0.0079(6) 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 Lu1 0.00498(12) 0.00504(13) 0.00483(12) 0.00016(15) 0.000 0.000 Lu2 0.00511(10) 0.00541(11) 0.00605(10) -0.00023(11) 0.00024(6) 0.00002(9) B1 0.005(2) 0.009(3) 0.005(2) 0.000(4) 0.000 0.000 B2 0.004(2) 0.013(3) 0.006(2) -0.004(2) -0.0009(15) 0.003(2) B3 0.004(3) 0.005(4) 0.006(3) -0.003(2) 0.000 0.000 B4 0.010(3) 0.006(5) 0.006(3) 0.003(3) 0.000 0.000 O1 0.009(2) 0.012(3) 0.005(2) 0.000(2) 0.000 0.000 O2 0.011(2) 0.006(2) 0.012(2) 0.004(2) 0.000 0.000 O3 0.0087(16) 0.0085(18) 0.0066(15) -0.0001(13) -0.0001(12) 0.0002(14) O4 0.0079(16) 0.0072(18) 0.0119(16) 0.0014(15) 0.0008(13) 0.0006(14) O5 0.0053(14) 0.0078(17) 0.0106(16) 0.0006(15) 0.0014(14) -0.0011(13) O6 0.009(2) 0.006(2) 0.008(2) 0.000 0.0021(18) 0.000 O7 0.008(2) 0.008(2) 0.007(2) 0.0004(19) 0.000 0.000 O8 0.0083(15) 0.0070(17) 0.0083(15) -0.0015(14) 0.0007(13) 0.0013(13)