#======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2020 1.3.17' # 1. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_paper_category ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section C' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section C' _publ_requested_category ? _publ_contact_letter ; ? ; #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ; ? # name ; ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_introduction ; ? ; _publ_section_experimental ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_exptl_solution ; ? ; _publ_section_discussion ; ? ; _publ_section_acknowledgements ; ? ; _publ_section_references ; ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'U6 Pb1.284 O27.392 H0' _chemical_formula_weight 2142.5 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting orthorhombic _space_group_ssg_name 'Pnnm(0\b0)000' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,-x4 3 -x1+1/2,x2+1/2,-x3+1/2,x4 4 x1+1/2,-x2+1/2,-x3+1/2,-x4 5 -x1,-x2,-x3,-x4 6 x1,x2,-x3,x4 7 x1+1/2,-x2+1/2,x3+1/2,-x4 8 -x1+1/2,x2+1/2,x3+1/2,x4 _cell_length_a 14.4808(4) _cell_length_b 7.0681(8) _cell_length_c 11.9423(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1222.32(15) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.46(3) 1 0 0 0 1 0 0 0 1 2 0.54(3) -1 0 0 0 -1 0 0 0 -1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.333333 0.000000 _jana_cell_commen_supercell_matrix_1_1 1 _jana_cell_commen_supercell_matrix_1_2 0 _jana_cell_commen_supercell_matrix_1_3 0 _jana_cell_commen_supercell_matrix_2_1 0 _jana_cell_commen_supercell_matrix_2_2 3 _jana_cell_commen_supercell_matrix_2_3 0 _jana_cell_commen_supercell_matrix_3_1 0 _jana_cell_commen_supercell_matrix_3_2 0 _jana_cell_commen_supercell_matrix_3_3 1 _jana_cell_commen_t_section_1 0.083 _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 284 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 5.8012 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1759 _exptl_absorpt_coefficient_mu 48.521 _exptl_crystal_description ? _exptl_crystal_size_max 25 _exptl_crystal_size_mid 30 _exptl_crystal_size_min 160 _exptl_crystal_size_rad ? _exptl_crystal_colour reddish brown _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 284 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Oxford Diffraction CCD' _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method 'Oxford Diffraction CCD' _diffrn_measurement_specimen_support ? _diffrn_reflns_number ? _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 28.36 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI ? _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 8959 _reflns_number_gt 6963 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0736 _refine_ls_wR_factor_gt 0.1685 _refine_ls_R_factor_all 0.0930 _refine_ls_wR_factor_ref 0.1773 _refine_ls_goodness_of_fit_ref 2.4634 _refine_ls_goodness_of_fit_gt 2.6661 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 8959 _refine_ls_number_parameters 313 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0009I^2^)' _refine_ls_hydrogen_treatment 'constr' _refine_ls_shift/su_max 0.0351 _refine_ls_shift/su_mean 0.0033 _refine_diff_density_max 16.32 _refine_diff_density_min -9.84 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Pb -3.3944 10.1111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' U -9.6767 9.6646 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param ? ? ? ? ? ? loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group U1 U 0.74059(2) 0.50060(3) 0.18919(3) Uani 0.01496(12) 8 1 d . . . U2 U 0.26695(4) 0.01315(8) 0 Uani 0.0301(2) 4 1 d . . . Pb1 Pb 0.0003(2) 0.1657(5) 0.1288(4) Uani 0.098(3) 8 0.321(2) d . . . O2 O 0.5102(6) 0.1722(17) 0.1690(9) Uiso 0.067(5) 8 0.87(3) d . . . O2' O 0.5 0 0.0898(19) Uiso 0.015(4) 4 0.49(2) d . . . O3 O 0.3995(9) 0.0359(14) 0 Uiso 0.057(3) 4 1 d . . . O4 O 0.6203(5) 0.5171(7) 0.2224(6) Uiso 0.0340(16) 8 1 d . . . O5 O 0.2788(5) -0.1821(9) 0.1446(5) Uiso 0.0306(15) 8 1 d . . . O6 O 0.2567(4) 0.1863(9) 0.1501(5) Uiso 0.0329(16) 8 1 d . . . O7 O 0.6966(7) 0.5154(10) 0 Uiso 0.030(2) 4 1 d . . . O8 O 0.8588(5) 0.4848(7) 0.1541(6) Uiso 0.0333(16) 8 1 d . . . O9 O 0.1358(8) -0.0111(14) 0 Uiso 0.051(3) 4 1 d . . . O10 O 0 0 0.5 Uiso 0.171(14) 2 1.0897 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 U1 U 0.0247(2) 0.0088(2) 0.0114(2) -0.00081(11) -0.00001(10) -0.00056(8) U2 U 0.0274(3) 0.0559(4) 0.0069(2) 0.0086(3) 0 0 Pb1 Pb 0.054(3) 0.084(3) 0.156(8) -0.011(2) 0.035(4) -0.027(4) loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _jana_atom_site_crenel_ortho_func_id _jana_atom_site_crenel_ortho_func_c _jana_atom_site_crenel_ortho_func_w _jana_atom_site_crenel_ortho_func_eps ? ? ? ? loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute U1 1 U2 1 Pb1 0.321(2) O2 0.87(3) O2' 0.49(2) O3 1 O4 1 O9 1 O10 1.0897 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin U1 1 0.0016(13) -0.0008(14) U1 2 -0.0034(19) 0.005(3) U1 3 0 0.011(3) U2 1 0.004(2) 0.015(2) U2 2 -0.028(3) -0.024(4) U2 3 0 0.071(4) Pb1 1 0.076(2) -0.157(3) Pb1 2 0.006(3) -0.046(3) Pb1 3 0 -0.002(4) O2 1 -0.012(19) 0.034(18) O2' 1 0.76(3) 0 O3 1 0.01(2) 0.02(2) O4 1 0.021(14) 0.042(15) O9 1 -0.03(3) -0.04(3) O10 1 0.08(5) 0 loop_ _jana_atom_site_occ_Legendre_atom_site_label _jana_atom_site_occ_Legendre_param_order _jana_atom_site_occ_Legendre_param_coeff ? ? ? loop_ _jana_atom_site_occ_XHarm_atom_site_label _jana_atom_site_occ_XHarm_param_order _jana_atom_site_occ_XHarm_param_coeff ? ? ? loop_ _jana_atom_site_occ_crenel_ortho_atom_site_label _jana_atom_site_occ_crenel_ortho_param_order _jana_atom_site_occ_crenel_ortho_id _jana_atom_site_occ_crenel_ortho_param_coeff ? ? ? ? loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w ? ? ? loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin U1 x 1 -0.00641(3) 0.00217(4) U1 y 1 -0.00095(5) -0.00214(6) U1 z 1 0.00488(3) 0.00203(3) U1 x 2 0.00073(6) -0.00077(10) U1 y 2 -0.00151(8) 0.00075(8) U1 z 2 0.00125(4) -0.00023(6) U1 x 3 0 -0.0025(12) U1 y 3 0 0.00034(6) U1 z 3 0 0.00002(4) U2 x 1 -0.01148(6) -0.00365(7) U2 y 1 -0.02424(11) -0.03699(15) U2 z 1 0 0 U2 x 2 -0.00021(9) 0.00036(13) U2 y 2 0.0111(2) 0.00143(14) U2 z 2 0 0 U2 x 3 0 0.0024(12) U2 y 3 0 0.00326(13) U2 z 3 0 0 Pb1 x 1 0.0009(2) -0.0033(4) Pb1 y 1 0.0159(4) -0.0271(8) Pb1 z 1 0.0029(3) -0.0227(7) Pb1 x 2 0.0027(4) 0.0023(5) Pb1 y 2 -0.0055(8) 0.0004(8) Pb1 z 2 0.0076(6) 0.0016(5) Pb1 x 3 0 0.009(2) Pb1 y 3 0 0.0019(11) Pb1 z 3 0 0.0110(8) O2 x 1 -0.0047(8) -0.0005(9) O2 y 1 -0.0235(19) -0.017(2) O2 z 1 -0.0018(9) -0.0156(10) O2 x 2 0.0009(19) 0.0010(19) O2 y 2 0.001(3) 0.003(3) O2 z 2 0.0023(13) -0.0035(13) O2' x 1 0 0.0002(13) O2' y 1 0 -0.067(2) O2' z 1 0.004(3) 0 O3 x 1 0.0005(10) -0.0074(10) O3 y 1 -0.037(2) -0.010(2) O3 z 1 0 0 O3 x 2 0.0030(15) -0.003(2) O3 y 2 -0.011(3) 0.007(3) O3 z 2 0 0 O3 x 3 0 0.002(2) O3 y 3 0 0.005(3) O3 z 3 0 0 O4 x 1 -0.0108(6) 0.0014(6) O4 y 1 -0.0108(11) -0.0402(13) O4 z 1 -0.0036(6) 0.0032(6) O4 x 2 0.0026(9) -0.0011(12) O4 y 2 0.0079(19) 0.0017(16) O4 z 2 0.0006(8) -0.0002(12) O4 x 3 0 -0.0017(16) O4 y 3 0 0.0027(12) O4 z 3 0 0.0004(11) O5 x 1 -0.0214(6) 0.0159(6) O5 y 1 -0.0037(11) -0.0028(11) O5 z 1 0.0004(6) 0.0159(6) O5 x 2 0.0049(8) 0.0081(9) O5 y 2 -0.0006(15) 0.0009(15) O5 z 2 -0.0053(8) 0.0018(8) O5 x 3 0 0.006(3) O5 y 3 0 0.001(3) O5 z 3 0 -0.0077(17) O6 x 1 0.0001(6) -0.0240(7) O6 y 1 0.0014(11) -0.0107(11) O6 z 1 -0.0118(6) -0.0140(6) O6 x 2 0.0026(9) 0.0091(10) O6 y 2 0.0002(14) 0.0005(16) O6 z 2 0.0005(8) 0.0004(9) O6 x 3 0 0.021(3) O6 y 3 0 0.003(3) O6 z 3 0 0.0058(18) O7 x 1 -0.0001(8) 0.0032(8) O7 y 1 -0.0186(16) 0.0299(16) O7 z 1 0 0 O7 x 2 -0.0001(12) -0.0003(15) O7 y 2 -0.007(2) 0.0157(19) O7 z 2 0 0 O7 x 3 0 -0.0059(19) O7 y 3 0 0.0095(15) O7 z 3 0 0 O8 x 1 -0.0033(6) 0.0025(6) O8 y 1 0.0089(11) 0.0323(12) O8 z 1 0.0141(6) 0.0009(6) O8 x 2 0.0011(9) -0.0010(12) O8 y 2 -0.002(2) -0.0049(15) O8 z 2 0.0036(7) 0.0011(11) O8 x 3 0 -0.0027(17) O8 y 3 0 0.0038(12) O8 z 3 0 -0.0023(11) O9 x 1 -0.0279(12) 0.0019(11) O9 y 1 -0.005(2) -0.068(3) O9 z 1 0 0 O9 x 2 -0.0074(13) 0.0049(17) O9 y 2 0.011(3) -0.008(3) O9 z 2 0 0 O9 x 3 0 0.0004(19) O9 y 3 0 0.007(2) O9 z 3 0 0 O10 x 1 0 -0.014(2) O10 y 1 0 -0.033(5) O10 z 1 0 0 loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff ? ? ? ? loop_ _jana_atom_site_displace_XHarm_site_label _jana_atom_site_displace_XHarm_axis _jana_atom_site_displace_XHarm_param_order _jana_atom_site_displace_XHarm_param_coeff ? ? ? ? loop_ _jana_atom_site_displace_crenel_ortho_atom_site_label _jana_atom_site_displace_crenel_ortho_axis _jana_atom_site_displace_crenel_ortho_id _jana_atom_site_displace_crenel_ortho_param_order _jana_atom_site_displace_crenel_ortho_param_coeff ? ? ? ? ? loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w ? ? ? ? ? ? loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin U1 U11 1 -0.0018(2) -0.0015(3) U1 U22 1 0.0000(2) -0.0007(2) U1 U33 1 0.00257(17) -0.00013(20) U1 U12 1 0.00059(20) 0.00182(18) U1 U13 1 0.00030(15) -0.00104(19) U1 U23 1 -0.00113(13) 0.00093(13) U1 U11 2 -0.0034(5) 0.0009(8) U1 U22 2 0.0006(3) -0.0005(3) U1 U33 2 -0.0011(2) -0.0010(3) U1 U12 2 -0.0024(4) -0.0016(3) U1 U13 2 -0.0004(3) 0.0003(4) U1 U23 2 -0.0005(2) -0.00012(20) U1 U11 3 0 -0.0017(10) U1 U22 3 0 0.0020(4) U1 U33 3 0 0.0000(4) U1 U12 3 0 -0.0002(3) U1 U13 3 0 0.0006(6) U1 U23 3 0 -0.00017(16) U2 U11 1 0.0018(4) -0.0070(6) U2 U22 1 -0.0167(5) 0.0252(7) U2 U33 1 0.0002(3) 0.0000(3) U2 U12 1 -0.0074(4) -0.0087(5) U2 U13 1 0 0 U2 U23 1 0 0 U2 U11 2 -0.0094(7) 0.0033(9) U2 U22 2 -0.0278(7) -0.0170(6) U2 U33 2 -0.0018(4) -0.0008(5) U2 U12 2 -0.0079(8) -0.0061(6) U2 U13 2 0 0 U2 U23 2 0 0 U2 U11 3 0 0.0040(9) U2 U22 3 0 0.0101(5) U2 U33 3 0 0.0015(4) U2 U12 3 0 0.0057(5) U2 U13 3 0 0 U2 U23 3 0 0 Pb1 U11 1 -0.023(2) 0.038(5) Pb1 U22 1 -0.011(2) 0.032(5) Pb1 U33 1 -0.048(6) 0.150(15) Pb1 U12 1 0.0044(18) -0.031(4) Pb1 U13 1 -0.027(3) 0.067(7) Pb1 U23 1 0.045(3) -0.088(7) Pb1 U11 2 -0.023(4) -0.015(4) Pb1 U22 2 -0.015(4) -0.012(4) Pb1 U33 2 -0.138(12) -0.127(10) Pb1 U12 2 0.030(4) 0.027(3) Pb1 U13 2 -0.066(6) -0.046(5) Pb1 U23 2 0.069(6) 0.048(5) Pb1 U11 3 0 -0.018(6) Pb1 U22 3 0 -0.056(6) Pb1 U33 3 0 -0.225(16) Pb1 U12 3 0 0.030(5) Pb1 U13 3 0 -0.097(8) Pb1 U23 3 0 0.062(8) loop_ _jana_atom_site_U_Legendre_atom_site_label _jana_atom_site_U_Legendre_tens_elem _jana_atom_site_U_Legendre_param_order _jana_atom_site_U_Legendre_param_coeff ? ? ? ? loop_ _jana_atom_site_U_XHarm_atom_site_label _jana_atom_site_U_XHarm_tens_elem _jana_atom_site_U_XHarm_param_order _jana_atom_site_U_XHarm_param_coeff ? ? ? ? loop_ _jana_atom_site_U_crenel_ortho_atom_site_label _jana_atom_site_U_crenel_ortho_tens_elem _jana_atom_site_U_crenel_ortho_id _jana_atom_site_U_crenel_ortho_param_order _jana_atom_site_U_crenel_ortho_param_coeff ? ? ? ? ? loop_ _jana_atom_site_ADP_C_Fourier_atom_site_label _jana_atom_site_ADP_C_Fourier_tens_elem _jana_atom_site_ADP_C_Fourier_wave_vector_seq_id _jana_atom_site_ADP_C_Fourier_param_cos _jana_atom_site_ADP_C_Fourier_param_sin ? ? ? ? ? loop_ _jana_atom_site_ADP_D_Fourier_atom_site_label _jana_atom_site_ADP_D_Fourier_tens_elem _jana_atom_site_ADP_D_Fourier_wave_vector_seq_id _jana_atom_site_ADP_D_Fourier_param_cos _jana_atom_site_ADP_D_Fourier_param_sin ? ? ? ? ? loop_ _jana_atom_site_ADP_E_Fourier_atom_site_label _jana_atom_site_ADP_E_Fourier_tens_elem _jana_atom_site_ADP_E_Fourier_wave_vector_seq_id _jana_atom_site_ADP_E_Fourier_param_cos _jana_atom_site_ADP_E_Fourier_param_sin ? ? ? ? ? loop_ _jana_atom_site_ADP_F_Fourier_atom_site_label _jana_atom_site_ADP_F_Fourier_tens_elem _jana_atom_site_ADP_F_Fourier_wave_vector_seq_id _jana_atom_site_ADP_F_Fourier_param_cos _jana_atom_site_ADP_F_Fourier_param_sin ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag U1 O4 . . 1.81(5) 1.78(5) 1.83(5) ? U1 O5 . 2_5555 2.46(2) 2.43(2) 2.51(2) ? U1 O6 . 2_5555 2.33(2) 2.25(2) 2.43(2) ? U1 O7 . . 2.345(16) 2.297(17) 2.386(17) ? U1 O8 . . 1.82(5) 1.81(5) 1.83(5) ? U1 O51 . 1_6555 2.37(2) 2.28(2) 2.47(2) ? U1 O61 . 1_6655 2.31(2) 2.21(2) 2.40(2) ? U2 O3 . . 1.99(8) 1.85(8) 2.10(8) ? U2 O5 . . 2.21(2) 2.06(2) 2.37(2) ? U2 O5 . 3_5555 2.21(2) 2.06(2) 2.37(2) ? U2 O6 . . 2.20(2) 2.12(2) 2.26(2) ? U2 O6 . 3_5555 2.20(2) 2.12(2) 2.26(2) ? U2 O9 . . 1.92(7) 1.79(7) 2.06(7) ? Pb1 Pb1 . 3_5555 3.22(2) 2.86(2) 3.58(2) ? Pb1 O2 . 2_4555 2.62(2) 2.57(2) 2.64(2) ? Pb1 O4 . 2_4555 2.75(4) 2.57(4) 2.85(4) ? Pb1 O8 . 1_4555 3.04(4) 2.85(4) 3.27(4) ? Pb1 O9 . . 2.81(5) 2.55(6) 3.00(6) ? Pb1 Pb11 . . 2.386(18) 2.24(2) 2.53(2) ? Pb1 O41 . 2_5455 2.67(4) 2.55(4) 2.77(4) ? Pb1 O81 . 1_6655 3.24(4) 2.94(4) 3.50(4) ? Pb1 O91 . . 2.78(5) 2.45(6) 3.05(6) ? O2 O2' . . 1.42(3) 1.38(3) 1.46(3) ? O2' O21 . 1_6555 1.52(3) 1.24(3) 1.81(3) ? O4 Pb11 . 2_5555 2.76(4) 2.62(5) 2.98(5) ? O5 U11 . 1_6555 2.34(2) 2.30(2) 2.38(2) ? O6 U11 . 1_6655 2.26(2) 2.19(2) 2.33(2) ? O7 U21 . 1_6655 3.44(4) 2.84(4) 3.80(4) ? O8 Pb11 . 1_6655 3.21(4) 2.89(4) 3.53(4) ? O9 Pb11 . . 2.72(5) 2.54(6) 2.99(6) ? O9 Pb11 . 3_5555 2.72(5) 2.54(6) 2.99(6) ? U11 O41 . . 1.80(5) 1.76(5) 1.84(5) ? U11 O51 . 2_4455 2.42(2) 2.28(2) 2.56(2) ? U11 O61 . 2_4455 2.38(2) 2.26(2) 2.46(2) ? U11 O71 . . 2.379(18) 2.33(2) 2.42(2) ? U11 O81 . . 1.73(5) 1.70(5) 1.76(5) ? U21 O31 . . 1.90(8) 1.76(8) 2.08(8) ? U21 O51 . . 2.27(2) 2.13(2) 2.38(2) ? U21 O51 . 3_5555 2.27(2) 2.13(2) 2.38(2) ? U21 O61 . . 2.20(2) 2.07(2) 2.31(2) ? U21 O61 . 3_5555 2.20(2) 2.07(2) 2.31(2) ? U21 O91 . . 1.94(7) 1.74(7) 2.25(7) ? Pb11 Pb11 . 3_5555 2.95(2) 2.26(2) 3.31(2) ? Pb11 O21 . 2_5455 2.74(2) 2.61(2) 2.91(2) ? Pb11 O41 . 2_5455 2.86(4) 2.64(4) 3.15(4) ? Pb11 O81 . 1_6555 3.10(4) 2.92(4) 3.21(4) ? Pb11 O91 . . 2.83(5) 2.46(6) 3.03(6) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_ssg_symmetry_1 _geom_torsion_site_ssg_symmetry_2 _geom_torsion_site_ssg_symmetry_3 _geom_torsion_site_ssg_symmetry_4 _geom_torsion_av _geom_torsion_min _geom_torsion_max ? ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 3 0 0 1 39. 43. 16. < -3 0 0 1 39. 41. 17. < 4 0 0 0 968174. 1178770. 31284. o -4 0 0 0 968437. 1152140. 31146. o 4 0 0 1 4423. 3808. 135. o -4 0 0 1 4426. 4233. 149. o 5 0 0 1 264. 343. 43. o -5 0 0 1 268. 475. 54. o 6 0 0 0 230516. 216173. 2473. o -6 0 0 0 230857. 227200. 2147. o 6 0 0 1 167. 33. 25. < -6 0 0 1 164. 174. 41. o 7 0 0 1 14. -16. 29. < -7 0 0 1 13. 105. 40. < 8 0 0 0 490776. 620324. 16170. o -8 0 0 0 490885. 639465. 16598. o 8 0 0 1 4850. 4315. 188. o -8 0 0 1 4855. 5829. 212. o 9 0 0 1 79. 137. 31. o -9 0 0 1 81. 292. 61. o 10 0 0 0 58136. 50422. 1155. o -10 0 0 0 58283. 59981. 939. o 10 0 0 1 112. 155. 43. o -10 0 0 1 111. 221. 59. o 11 0 0 1 36. -14. 50. < -11 0 0 1 35. 136. 43. o 12 0 0 0 97372. 117602. 2093. o -12 0 0 0 97493. 127795. 3582. o 12 0 0 1 2458. 2379. 302. o -12 0 0 1 2456. 3335. 195. o 13 0 0 1 55. 63. 74. < -13 0 0 1 57. 130. 61. < 14 0 0 0 6721. 4478. 595. o -14 0 0 0 6774. 5647. 431. o 14 0 0 1 36. 119. 86. < -14 0 0 1 36. 154. 59. < 15 0 0 1 27. -27. 67. < -15 0 0 1 27. -56. 73. < 16 0 0 0 21194. 25537. 854. o -16 0 0 0 21233. 28709. 1251. o 16 0 0 1 431. 477. 120. o -16 0 0 1 432. 559. 129. o 17 0 0 1 158. 178. 88. < -17 0 0 1 158. 371. 139. < 18 0 0 0 172. 154. 101. < -18 0 0 0 175. 542. 226. < 18 0 0 1 664. 691. 121. o -18 0 0 1 661. 1010. 196. o 0 1 0 1 3. 101. 15. o 1 1 0 1 4231. 3264. 97. o -1 1 0 1 4229. 3121. 118. o 2 1 0 -1 224. 129. 26. o -2 1 0 -1 223. 122. 37. o 2 1 0 0 199. 86. 20. o -2 1 0 0 199. 81. 18. o 2 1 0 1 530. 390. 31. o -2 1 0 1 533. 430. 42. o 3 1 0 -1 15952. 14254. 265. o -3 1 0 -1 15965. 16134. 283. o 3 1 0 0 1286. 914. 69. o -3 1 0 0 1270. 986. 72. o 3 1 0 1 476. 490. 52. o -3 1 0 1 484. 522. 51. o 4 1 0 -1 537. 530. 47. o -4 1 0 -1 537. 514. 59. o 4 1 0 0 337. 464. 44. o -4 1 0 0 337. 566. 49. o 4 1 0 1 1148. 1113. 84. o -4 1 0 1 1146. 1246. 93. o 5 1 0 -1 4928. 4006. 157. o -5 1 0 -1 4923. 4597. 163. o 5 1 0 0 6722. 5489. 166. o -5 1 0 0 6755. 6618. 200. o 5 1 0 1 4522. 4353. 145. o -5 1 0 1 4447. 4700. 160. o 6 1 0 -1 556. 459. 56. o -6 1 0 -1 562. 532. 63. o 6 1 0 0 232. 315. 41. o -6 1 0 0 231. 320. 57. o 6 1 0 1 1649. 1319. 90. o -6 1 0 1 1652. 1470. 100. o 7 1 0 -1 34087. 34893. 563. o -7 1 0 -1 34081. 39324. 321. o 7 1 0 0 100. 107. 31. o -7 1 0 0 94. 123. 35. o 7 1 0 1 860. 1300. 89. o -7 1 0 1 848. 1402. 122. o 8 1 0 -1 688. 862. 80. o -8 1 0 -1 689. 1101. 95. o 8 1 0 0 1050. 1071. 88. o -8 1 0 0 1047. 1304. 100. o 8 1 0 1 2540. 2454. 136. o -8 1 0 1 2531. 2953. 147. o 9 1 0 -1 9155. 8269. 252. o -9 1 0 -1 9154. 9627. 266. o 9 1 0 0 10721. 9452. 257. o -9 1 0 0 10754. 11428. 275. o 9 1 0 1 11516. 12721. 244. o -9 1 0 1 11503. 13695. 262. o 10 1 0 -1 29. 53. 31. < -10 1 0 -1 31. 181. 52. o 10 1 0 0 14. -13. 33. < -10 1 0 0 13. 16. 46. < 10 1 0 1 1615. 1347. 98. o -10 1 0 1 1613. 1674. 134. o 11 1 0 -1 13455. 15697. 640. o -11 1 0 -1 13452. 17738. 344. o 11 1 0 0 974. 1012. 137. o -11 1 0 0 970. 1374. 120. o 11 1 0 1 916. 1423. 163. o -11 1 0 1 908. 1680. 142. o 12 1 0 -1 514. 568. 103. o -12 1 0 -1 521. 768. 99. o 12 1 0 0 774. 803. 118. o -12 1 0 0 768. 1083. 118. o 12 1 0 1 1007. 1049. 142. o -12 1 0 1 1006. 1332. 128. o 13 1 0 -1 2121. 1546. 185. o -13 1 0 -1 2122. 1848. 159. o 13 1 0 0 7069. 6675. 373. o -13 1 0 0 7056. 7857. 295. o 13 1 0 1 4813. 4583. 333. o -13 1 0 1 4809. 5332. 292. o 14 1 0 -1 19. 46. 49. < -14 1 0 -1 19. 23. 58. < 14 1 0 0 19. 85. 70. < -14 1 0 0 20. 167. 78. < 14 1 0 1 390. 404. 112. o -14 1 0 1 388. 350. 94. o 15 1 0 -1 4838. 5555. 369. o -15 1 0 -1 4831. 6835. 368. o 15 1 0 0 3962. 3960. 300. o -15 1 0 0 3960. 5169. 323. o 15 1 0 1 389. 457. 112. o -15 1 0 1 386. 788. 139. o 16 1 0 -1 301. 339. 115. < -16 1 0 -1 303. 517. 117. o 16 1 0 0 169. 133. 73. < -16 1 0 0 165. 376. 121. o 16 1 0 1 92. 162. 90. < -16 1 0 1 92. 26. 78. < 17 1 0 -1 473. 349. 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0.001102 0.000575 0.001232 0.001560 0.001211 0.000886 0.001854 0.000751 0.001637 0.001224 0.001105 0.000000 0.000000 0.000000 0.000000 O5 0.000000 0.000459 0.000872 0.000471 0.001533 0.000000 0.000000 0.000000 0.000000 0.000000 0.000649 0.001107 0.000633 0.000603 0.001076 0.000563 0.000883 0.001493 0.000822 0.000838 0.001451 0.000779 0.003333 0.002682 0.001667 0.000000 0.000000 0.000000 0.000000 O6 0.000000 0.000442 0.000931 0.000490 0.001645 0.000000 0.000000 0.000000 0.000000 0.000000 0.000736 0.001109 0.000640 0.000635 0.001092 0.000593 0.001033 0.001576 0.000892 0.000854 0.001381 0.000761 0.003489 0.002863 0.001830 0.000000 0.000000 0.000000 0.000000 O7 0.000000 0.000709 0.000977 0.000000 0.002218 0.000000 0.000000 0.000000 0.000000 0.000000 0.000769 0.001581 0.000000 0.000767 0.001630 0.000000 0.001479 0.001854 0.000000 0.001205 0.002372 0.000000 0.001871 0.001478 0.000000 0.000000 0.000000 0.000000 0.000000 O8 0.000000 0.000486 0.000702 0.000554 0.001576 0.000000 0.000000 0.000000 0.000000 0.000000 0.000581 0.001225 0.000614 0.000574 0.001113 0.000621 0.001180 0.001511 0.001132 0.000877 0.002069 0.000740 0.001691 0.001229 0.001119 0.000000 0.000000 0.000000 0.000000 O9 0.000000 0.000814 0.001375 0.000000 0.003084 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.027002 0.025273 0.001125 0.002555 0.000000 0.001159 0.001976 0.000000 0.001717 0.002604 0.000000 0.001252 0.002684 0.000000 0.001869 0.002011 0.000000 0.000000 0.000000 0.000000 0.000000 O10 0.000000 0.000000 0.000000 0.000000 0.013533 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.047078 0.002331 0.005053 0.000000 0.000000 0.000000 0.000000 0.000000 -------------------------- Saved points ------------------------------------ 0 -------------------------- Critical points --------------------------------- 0 -------------------------- Fourier maxima ---------------------------------- 1 1 1 max1 1 1 1.000000 0.740653 0.500578 0.189282 000 0 1 0 404.67 95.10 0.002145-0.002790 0.002149-0.006281-0.001043 0.004876 0.000000 max2 1 1 1.000000 0.266513 0.014896 0.000000 000 0 1 0 311.69 90.38 -0.002461-0.025990 0.000000-0.011983-0.026792 0.000000 0.000000 max3 1 1 1.000000 0.002145 0.171909 0.135575 000 0 1 0 67.28 29.92 -0.000456-0.025189-0.015268-0.000810 0.019355-0.000588 0.000000 max4 1 1 1.000000 0.500000 0.000000 0.089842 000 0 1 0 14.67 10.14 -0.003976-0.029527-0.000001-0.000002 0.000223 0.005596 0.000000 max5 1 1 1.000000 0.504428 0.172715 0.177383 000 0 1 0 13.45 8.34 0.000559-0.011404-0.010948-0.001747-0.020749-0.010140 0.000000 max6 1 1 1.000000 0.393631 0.046321 0.000000 000 0 1 0 14.18 7.29 -0.004292-0.020205 0.000000-0.002664-0.035944 0.000000 0.000000 max7 1 1 1.000000 0.499981 0.499968 0.000000 000 0 1 0 15.90 7.17 0.001891 0.001183 0.000000 0.000017 0.000118 0.000000 0.000000 max8 1 1 1.000000 0.386665 0.488752 0.210274 000 0 1 0 17.79 6.75 0.002106-0.021653 0.000891 0.008404 0.004426-0.004104 0.000000 max9 1 1 1.000000 0.857364 0.482359 0.162602 000 0 1 0 15.18 6.36 -0.010075 0.048768 0.008938 0.009673 0.016440 0.015300 0.000000 -------------------------- Fourier minima ---------------------------------- 1 1 1 min1 1 1 1.000000 0.733944 0.495239 0.243392 000 0 0 0 29.73 10.03 min2 1 1 1.000000 0.734027 0.495462 0.243179 000 0 0 0 29.93 10.02 min3 1 1 1.000000 0.734095 0.495638 0.243127 000 0 0 0 29.88 9.93 min4 1 1 1.000000 0.733842 0.494946 0.243755 000 0 0 0 29.30 9.89 min5 1 1 1.000000 0.228053 0.012056 0.258925 000 0 0 0 29.70 9.84 min6 1 1 1.000000 0.734152 0.495780 0.243237 000 0 0 0 29.59 9.79 min7 1 1 1.000000 0.227831 0.012822 0.258769 000 0 0 0 29.40 9.72 min8 1 1 1.000000 0.734198 0.495895 0.243503 000 0 0 0 29.06 9.66 min9 1 1 1.000000 0.240316 0.001009 0.253905 000 0 0 0 28.27 9.65 min10 1 1 1.000000 0.240713 0.001105 0.253507 000 0 0 0 28.20 9.58 -------------------------------------------------------------------------------- ; _Jana_m50_file ; Version Jana2020 title cell 14.4808 7.0681 11.9423 90 90 90 esdcell 0.0004 0.0008 0.0003 0 0 0 ndim 4 ncomp 1 qi 0 0.333333 0 qr 0 0 0 spgroup Pnnm(0b0)000 58 3 lattice P symmetry x1 x2 x3 x4 symmetry -x1 -x2 x3 -x4 symmetry -x1+1/2 x2+1/2 -x3+1/2 x4 symmetry x1+1/2 -x2+1/2 -x3+1/2 -x4 symmetry -x1 -x2 -x3 -x4 symmetry x1 x2 -x3 x4 symmetry x1+1/2 -x2+1/2 x3+1/2 -x4 symmetry -x1+1/2 x2+1/2 x3+1/2 x4 unitsnumb 2 chemform U6 Pb1.331 O27.2 H0 atlist U6 Pb1.285 O27.546 H0 formtab -62 atom U atradius 1.56 color 121161170 atom Pb atradius 1.75 color 255000 atom O atradius 0.74 color 254003000 atom H atradius 0.46 color 255204204 typdist U O 2.9 typdist Pb O 3 commen 1 3 1 tzero 0.083333 twin 2 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 roundmethod 1 end ******************************************************************************* contour scopeprim 3 scopesec 1 x4lim 0 2 0.02 atdewolff 111 U2 drawatom Pb1#s4 Default 2 drawatom O9#s3 Default 2 drawatom Pb1#s3 Default 2 drawatom Pb1#s7 Default 2 drawatom Pb1#s8 Default 2 drawatom O9#s4 Default 2 drawatom O4#s2t1,1,0 Default 2 drawatom O4 Default 2 drawatom O4#s5t1,1,1 Default 2 drawatom U2#s3 Default 2 drawatom O4#s6t0,0,1 Default 2 drawatom U2#s4 Default 2 drawatom O6#s3 Default 2 drawatom O8#s4t-1,0,0 Default 2 drawatom O6#s8 Default 2 drawatom O6#s4 Default 2 drawatom O8#s7t-1,0,0 Default 2 drawatom O6#s7 Default 2 drawatom O8#s3t1,0,0 Default 2 drawatom O8#s8t1,0,0 Default 2 drawatom O5#s3 Default 2 drawatom O2 Default 2 drawatom O5#s8 Default 2 drawatom O2#s2t1,1,0 Default 2 drawatom O2#s6t0,0,1 Default 2 drawatom O5#s4 Default 2 drawatom O2#s5t1,1,1 Default 2 drawatom O5#s7 Default 2 drawatom U1#s2t1,1,0 Default 2 drawatom U1 Default 2 drawatom U1#s5t1,1,1 Default 2 drawatom U1#s6t0,0,1 Default 2 drawatom O7#s4t-1,1,0 Default 2 drawatom O7#s3t1,-1,0 Default 2 drawatom U1#s3t1,-1,0 Default 2 drawatom U1#s8t1,-1,0 Default 2 drawatom O5#t0,1,0 Default 2 drawatom O5#s2t1,0,0 Default 2 drawatom O3#s3 Default 2 drawatom O5#s6t0,1,1 Default 2 drawatom O6 Default 2 drawatom O5#s5t1,0,1 Default 2 drawatom O3#s4 Default 2 drawatom O6#s6t0,0,1 Default 2 drawatom O6#s2t1,1,0 Default 2 drawatom O10#s3 Default 2 drawatom O2' Default 2 drawatom O6#s5t1,1,1 Default 2 drawatom O10#s3t0,0,1 Default 2 drawatom O2'#s5t1,0,1 Default 2 drawatom O7#s2t1,1,0 Default 2 drawatom O8#s2t1,1,0 Default 2 drawatom O7 Default 2 drawatom O8#s5t1,1,1 Default 2 drawatom O7#s2t1,1,1 Default 2 drawatom O8 Default 2 drawatom O7#t0,0,1 Default 2 drawatom O8#s6t0,0,1 Default 2 drawatom O3 Default 2 drawatom O3#s2t1,1,0 Default 2 drawatom O4#s4t-1,1,0 Default 2 drawatom O3#t0,0,1 Default 2 drawatom O4#s3t1,-1,0 Default 2 drawatom O4#s7t-1,1,0 Default 2 drawatom O4#s8t1,-1,0 Default 2 drawatom O3#s2t1,1,1 Default 2 drawatom O2'#s3 Default 2 drawatom O2'#s7t-1,0,0 Default 2 drawatom O2#s4t-1,0,0 Default 2 drawatom O2#s7t-1,0,0 Default 2 drawatom O2#s3t1,0,0 Default 2 drawatom O2#s8t1,0,0 Default 2 drawatom U2 Default 2 drawatom U2#t0,0,1 Default 2 drawatom O2'#s5t1,0,0 Default 2 drawatom O2'#t0,0,1 Default 2 plane Plane#1 pntplane 2 0.25 0 0 pntplane 3 0 1 0 pntplane 3 0 0 1 dltplane 0.1 scpplane 20 20 0 shfplane 10 10 0 drawatom U2 Default 2 drawatom O5 Default 2 drawatom O5#s6 Default 2 drawatom O6 Default 2 drawatom O6#s6 Default 2 drawatom O7#s2t1,1,0 Default 2 drawatom U1#s4t-1,0,0 Default 2 drawatom U1#s7t-1,0,-1 Default 2 drawatom O7#s2t1,0,0 Default 2 drawatom U1#s5t1,1,0 Default 2 drawatom U1#s2t1,1,0 Default 2 drawatom U1#s5t1,0,0 Default 2 drawatom U1#s2t1,0,0 Default 2 drawatom O6#s8t0,-1,-1 Default 2 drawatom O6#s3t0,-1,0 Default 2 drawatom O5#s8t0,0,-1 Default 2 drawatom O5#s3 Default 2 drawatom O6#t0,-1,0 Default 2 drawatom O6#s6t0,-1,0 Default 2 drawatom O7#s4t-1,0,-1 Default 2 drawatom O7#s4t-1,0,0 Default 2 drawatom O5#s6t0,1,0 Default 2 drawatom O5#t0,1,0 Default 2 drawatom O6#s3 Default 2 drawatom O6#s8t0,0,-1 Default 2 drawatom O5#s3t0,-1,0 Default 2 drawatom O5#s8t0,-1,-1 Default 2 drawatom U2#s3t0,-1,0 Default 2 drawatom U2#s3t0,-1,-1 Default 2 drawatom U2#t0,-1,0 Default 2 drawatom U2#s3 Default 2 drawatom U2#s3t0,0,-1 Default 2 drawatom U2#t0,1,0 Default 2 drawatom U1#s4t-1,1,0 Default 2 drawatom U1#s7t-1,1,-1 Default 2 drawatom U1#s7t-1,-1,-1 Default 2 drawatom U1#s4t-1,-1,0 Default 2 drawatom O5#s8 Default 2 drawatom O5#s3t0,0,-1 Default 2 drawatom O6#s8t0,-1,0 Default 2 drawatom O6#s3t0,-1,-1 Default 2 drawatom U1#s4t-1,0,-1 Default 2 drawatom U1#s7t-1,0,0 Default 2 drawatom O5#s6t0,-1,0 Default 2 drawatom O5#t0,-1,0 Default 2 drawatom O6#s6t0,1,0 Default 2 drawatom O6#t0,1,0 Default 2 drawatom O5#s8t0,-1,0 Default 2 drawatom O5#s3t0,-1,-1 Default 2 drawatom O6#s8 Default 2 drawatom O6#s3t0,0,-1 Default 2 drawatom O7#s4t-1,1,0 Default 2 drawatom O7#s4t-1,1,-1 Default 2 drawatom O7#s4t-1,-1,0 Default 2 drawatom O7#s4t-1,-1,-1 Default 2 drawatom O6#s8t0,-2,-1 Default 2 drawatom O6#s3t0,-2,0 Default 2 drawatom O5#s8t0,1,-1 Default 2 drawatom O5#s3t0,1,0 Default 2 drawatom U1#s2t1,1,-1 Default 2 drawatom U1#s5t1,1,1 Default 2 drawatom U1#s5t1,0,1 Default 2 drawatom U1#s2t1,0,-1 Default 2 drawatom U1#s7t-1,1,0 Default 2 drawatom U1#s4t-1,1,-1 Default 2 drawatom U1#s4t-1,-1,-1 Default 2 drawatom U1#s7t-1,-1,0 Default 2 drawatom O5#s8t0,1,0 Default 2 drawatom O5#s3t0,1,-1 Default 2 drawatom O6#s8t0,-2,0 Default 2 drawatom O6#s3t0,-2,-1 Default 2 endplane plane Plane#2 pntplane 2 0 0 0.16 pntplane 3 0 1 0 pntplane 3 0 0 1 dltplane 0.1 scpplane 20 20 0 shfplane 10 10 0 drawatom Pb1 Default 2 drawatom Pb1#s2 Default 2 drawatom O2#s3t0,-1,0 Default 2 drawatom O2#s4t-1,0,0 Default 2 drawatom Pb1#s6 Default 2 drawatom Pb1#s5 Default 2 drawatom O10 Default 2 drawatom O2'#s3t0,-1,0 Default 2 drawatom O2'#s3 Default 2 drawatom O2#s4t-1,-1,0 Default 2 drawatom O2#s3 Default 2 drawatom Pb1#s2t0,1,0 Default 2 drawatom Pb1#t0,-1,0 Default 2 drawatom O2'#s7t-1,0,0 Default 2 drawatom O2'#s7t-1,-1,0 Default 2 drawatom O2#s7t-1,0,-1 Default 2 drawatom O2#s8t0,-1,-1 Default 2 drawatom O2#s8t0,-1,0 Default 2 drawatom O2#s7t-1,0,0 Default 2 drawatom Pb1#s5t0,1,0 Default 2 drawatom Pb1#s6t0,-1,0 Default 2 drawatom O2#s7t-1,-1,-1 Default 2 drawatom O2#s8t0,0,-1 Default 2 drawatom O2'#s7t-1,0,-1 Default 2 drawatom O2'#s7t-1,-1,-1 Default 2 drawatom O2#s8 Default 2 drawatom O2#s7t-1,-1,0 Default 2 drawatom O10#t0,0,-1 Default 2 drawatom O10#t0,-1,0 Default 2 drawatom O10#t0,1,0 Default 2 drawatom Pb1#t0,1,0 Default 2 drawatom Pb1#s2t0,-1,0 Default 2 drawatom Pb1#s5t0,0,1 Default 2 drawatom Pb1#s6t0,0,1 Default 2 drawatom Pb1#s5t0,-1,0 Default 2 drawatom Pb1#s6t0,1,0 Default 2 drawatom O2#s4t-1,1,0 Default 2 drawatom O2#s3t0,-2,0 Default 2 drawatom O2'#s3t0,0,-1 Default 2 drawatom O2'#s3t0,-1,-1 Default 2 drawatom O2#s4t-1,0,-1 Default 2 drawatom O2#s3t0,-1,-1 Default 2 drawatom Pb1#s6t0,-1,1 Default 2 drawatom Pb1#s5t0,1,1 Default 2 drawatom O10#t0,1,-1 Default 2 drawatom O10#t0,-1,-1 Default 2 drawatom O2#s4t-1,-1,-1 Default 2 drawatom O2#s3t0,0,-1 Default 2 drawatom O2#s8t0,-2,-1 Default 2 drawatom O2#s7t-1,1,-1 Default 2 drawatom O2#s8t0,-2,0 Default 2 drawatom O2#s7t-1,1,0 Default 2 drawatom Pb1#s6t0,1,1 Default 2 drawatom Pb1#s5t0,-1,1 Default 2 drawatom O2#s4t-1,1,-1 Default 2 drawatom O2#s3t0,-2,-1 Default 2 endplane end contour dist each 0 lsttype 1 expdmax 4 bondval Pb O 2.032 0.442 bondval U O 2.046 0.473 end dist fourier addbord 0 x4lim 0 0.98 0.02 end fourier refine cycles 100 overlap 4 unstab 0.015 damp 0.02 overdiff 0.5 uisolim 0 fixed value 0 *cos3[*] rfactors hklm : h+k+l=2n+1 rfactors hkl0 : h+k+l=2n+1 end refine mod2d end mod2d ; _Jana_m90_file ; eformat91 0 datblock Block1 nref 8959 obslim 3 sctom90 1 norefitems 1 diffscales 1 dataave 1 scalelim 10 hklf5 0 indslowest 3 indfastest 1 addcentrsymm 0 sigimethod 1 multave 1 flimprint 5 flimcull -1 avesigwt 0 unstab 0.01033 radtype 1 dattype 1 lambda 0.71073 lpfactor 1 monangle 6.0821 perfmono 0.5 datcolltemp 284 end Data Block1 3 0 0 1 16.6 6.2 1 0 1 0.0000 -3 0 0 1 15.9 6.6 1 0 1 0.0000 4 0 0 0 452198.0 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