# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2006 data_PBCA-295K-O2_publ _pd_block_id 2006-11-24T08:49|PBCA-295K-O2|emma|Overall _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2006-11-24T08:49 _audit_author_name 'Emma McCabe' _audit_update_record ; 2006-11-24T08:49 Initial CIF as created by GSAS2CIF ; #============================================================================= # this information describes the project, paper etc. for the CIF # # Acta Cryst. Section C papers and editorial correspondence is generated # # from the information in this section # # # # (from) CIF submission form for Rietveld refinements (Acta Cryst. C) # # Version 14 December 1998 # #============================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name 'Colin Greaves' _publ_contact_author_address ;School of Chemistry University of Birmingham Edgbaston Birmingham B15 2TT U. K. ; _publ_contact_author_email c.greaves@bham.ac.uk _publ_contact_author_fax '+44(0)121 414 4403' _publ_contact_author_phone '+44(0)121 414 4397' _publ_requested_journal 'J. Mater. Chem.' #============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _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_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ;Crystal structure and electrical characterisation of Bi2NbO5F: An Aurivillius oxide fluoride ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'McCabe, Emma' ; School of Chemistry University of Birmingham Edgbaston Birmingham, B15 2TT U. K.' ; 'Jones, Ian' ; Materials and Metallurgy Department University of Birmingham Edgbaston Birmingham B15 2TT U. K.' ; 'Zhang, Dou' ; Materials and Metallurgy Department University of Birmingham Edgbaston Birmingham B15 2TT U. K.' ; 'Hyatt, Neil' ; Department of Engineering Materials The University of Sheffield Sir Robert Hadfield Building Mappin Street Sheffield S1 3JD U. K.' ; 'Greaves, Colin' ; School of Chemistry University of Birmingham Edgbaston Birmingham B15 2TT U. K.' ; #============================================================================== # 4. TEXT _publ_section_abstract ; Structural characterisation of Bi2NbO5F was performed using X-ray and neutron powder diffraction and electron diffraction. Structural refinements show that the material adopts a distorted structure with significant rotation of the octahedra around two axes. The physical properties of the material have been investigated and show no evidence of polar symmetry. The structure is therefore best described by space group Pbca (a = 5.428(1) A, b = 5.426(1) A c = 16.656(1) A). Bond valence sum calculations suggest that ordering of the anions in the structure is favourable with the fluorine atoms preferring the apices of the NbX6 (X=O/F) octahedra. ; _publ_section_comment . _publ_section_exptl_prep ; We prepared a 5g sample of Bi2NbO5F by the solid state reaction of stoichiometric quantities of Bi2O3, BiF3 and Nb2O5 (Aldrich, >99%). The reagents were intimately ground together and heated in air at 640 C for 24 hours with intermittent grinding. The reaction was carried out in closed nickel crucibles. ; _publ_section_exptl_refinement . #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate 2 _pd_prep_pressure 101.325 _pd_prep_temperature . _pd_char_colour 'light yellow' data_PBCA-295K-O2_overall _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 61 _refine_ls_goodness_of_fit_all 1.45 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2006-11-24T08:49|PBCA-295K-O2_phase1|emma|| 2006-11-24T08:49|PBCA-295K-O2_phase2|emma|| 2006-11-24T08:49|PBCA-295K-O2_phase3|emma|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2006-11-24T08:49|PBCA-295K-O2_H_01|emma|NPD-NFL # Information for phase 1 data_PBCA-295K-O2_phase_1 _pd_block_id 2006-11-24T08:49|PBCA-295K-O2_phase1|emma|| # Histograms for phase 1 loop_ _pd_block_diffractogram_id 2006-11-24T08:49|PBCA-295K-O2_H_01|emma|NPD-NFL #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology powder _chemical_name_systematic Bi2NbO5F _symmetry_space_group_name_Hall Pbca _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 295 #============================================================================== # 8. Phase information from GSAS _pd_phase_name Bi2NbO5F-Pbca _cell_length_a 5.4280(19) _cell_length_b 5.4261(18) _cell_length_c 16.6564(17) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 490.58(24) _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M "P b c a" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,+z 3 +x,-y+1/2,+z+1/2 4 -x+1/2,-y,+z+1/2 -1 -x,-y,-z -2 +x+1/2,-y+1/2,-z -3 -x,+y+1/2,-z+1/2 -4 +x+1/2,+y,-z+1/2 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Bi Bi 0.0195(13) 0.4963(18) 0.17417(17) 1.0 Uiso 0.0145(9) 8 Nb Nb 0.0 0.0 0.0 1.0 Uiso 0.0131(12) 4 O O1 0.2521(16) 0.2481(21) 0.2489(5) 1.0 Uiso 0.0044(10) 8 O O2 0.2111(16) 0.2937(15) -0.0128(5) 1.0 Uiso 0.0341(25) 8 O O3 0.0156(22) 0.0332(23) 0.11730(30) 1.0 Uiso 0.0409(20) 8 loop_ _atom_type_symbol _atom_type_number_in_cell Bi 8.0 Nb 4.0 O 24.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Bi2 Nb O6" _chemical_formula_weight 606.86 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi Bi 5.4280(19) . 1_455 N Bi Bi 5.4261(18) . 1_545 N Bi Bi 5.4261(18) . 1_565 N Bi Bi 5.4280(19) . 1_655 N Bi Bi 3.990(11) . 2_445 N Bi Bi 3.990(11) . 2_455 N Bi Bi 3.691(10) . 2_545 N Bi Bi 3.691(10) . 2_555 N Bi Bi 3.713(4) . -3_545 N Bi Bi 3.713(4) . -3_555 N Bi Bi 3.708(4) . -4_455 N Bi Bi 3.708(4) . -4_555 N Bi Nb 3.960(7) . 1_555 N Bi Nb 3.987(7) . 1_565 N Bi Nb 4.046(5) . 2_455 N Bi Nb 3.901(5) . 2_555 N Bi O1 2.226(10) . 1_555 N Bi O1 2.226(10) . 2_555 N Bi O1 2.384(11) . -3_555 N Bi O1 2.358(10) . -4_455 N Bi O2 3.462(9) . 1_555 N Bi O2 3.801(10) . 2_555 N Bi O2 3.176(9) . -1_565 N Bi O2 3.536(10) . -2_455 N Bi O3 2.685(11) . 1_555 N Bi O3 3.064(11) . 1_565 N Bi O3 3.062(11) . 2_455 N Bi O3 2.703(11) . 2_555 N Bi O3 3.484(6) . -3_555 N Nb Bi 3.987(7) . 1_545 N Nb Bi 3.960(7) . 1_555 N Nb Bi 4.046(5) . 2_445 N Nb Bi 3.901(5) . 2_545 N Nb Bi 3.960(7) . -1_555 N Nb Bi 3.987(7) . -1_565 N Nb Bi 3.901(5) . -2_455 N Nb Bi 4.046(5) . -2_555 N Nb O2 1.974(11) . 1_555 N Nb O2 1.939(10) . 2_545 N Nb O2 1.974(11) . -1_555 N Nb O2 1.939(10) . -2_455 N Nb O3 1.964(5) . 1_555 N Nb O3 1.964(5) . -1_555 N O1 Bi 2.226(10) . 1_555 N O1 Bi 2.226(10) . 2_545 N O1 Bi 2.384(11) . -3_545 N O1 Bi 2.358(10) . -4_555 N O2 Bi 3.462(9) . 1_555 N O2 Bi 3.801(10) . 2_545 N O2 Bi 3.176(9) . -1_565 N O2 Bi 3.536(10) . -2_555 N O2 Nb 1.974(11) . 1_555 N O2 Nb 1.939(10) . 2_555 N O3 Bi 3.064(11) . 1_545 N O3 Bi 2.685(11) . 1_555 N O3 Bi 3.062(11) . 2_445 N O3 Bi 2.703(11) . 2_545 N O3 Bi 3.484(6) . -3_545 N O3 Nb 1.964(5) . 1_555 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Bi O1 75.10(23) 1_555 . 2_555 N O1 Bi O1 113.38(21) 1_555 . -3_465 N O1 Bi O1 72.54(27) 1_555 . -4_455 N O1 Bi O1 72.06(27) 2_555 . -3_465 N O1 Bi O1 112.93(21) 2_555 . -4_455 N O1 Bi O1 69.80(21) -3_465 . -4_455 N O2 Nb O2 89.13(12) 1_555 . 2_545 N O2 Nb O2 180.0 1_555 . -1_555 N O2 Nb O2 90.87(12) 1_555 . -2_565 N O2 Nb O3 90.5(4) 1_555 . 1_555 N O2 Nb O3 89.5(4) 1_555 . -1_555 N O2 Nb O2 90.87(12) 2_545 . -1_555 N O2 Nb O2 179.9802 2_545 . -2_565 N O2 Nb O3 97.3(4) 2_545 . 1_555 N O2 Nb O3 82.7(4) 2_545 . -1_555 N O2 Nb O2 89.13(12) -1_555 . -2_565 N O2 Nb O3 89.5(4) -1_555 . 1_555 N O2 Nb O3 90.5(4) -1_555 . -1_555 N O2 Nb O3 82.7(4) -2_565 . 1_555 N O2 Nb O3 97.3(4) -2_565 . -1_555 N O3 Nb O3 180.0 1_555 . -1_555 N Bi O1 Bi 112.0(4) 1_555 . 2_545 N Bi O1 Bi 107.3(4) 1_555 . -3_446 N Bi O1 Bi 107.9(5) 1_555 . -4_546 N Bi O1 Bi 107.0(5) 2_545 . -3_446 N Bi O1 Bi 108.2(4) 2_545 . -4_546 N Bi O1 Bi 114.6(4) -3_446 . -4_546 N Nb O2 Nb 157.5(4) 1_555 . 2_555 N # Information for phase 2 data_PBCA-295K-O2_phase_2 _pd_block_id 2006-11-24T08:49|PBCA-295K-O2_phase2|emma|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-11-24T08:49|PBCA-295K-O2_H_01|emma|NPD-NFL #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology powder _chemical_name_systematic Bi2O3 _symmetry_space_group_name_Hall Fm3m _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 295 #============================================================================== # 8. Phase information from GSAS _pd_phase_name Bi2O3-battle _cell_length_a 5.6059(22) _cell_length_b 5.6059 _cell_length_c 5.6059 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 176.17(10) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "F m -3 m" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+1/2,+z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Bi Bi 0.0 0.0 0.0 1.0 Uiso 0.01 4 O O1 0.25 0.25 0.25 0.43 Uiso 0.01 8 O O2 0.354 0.354 0.354 0.08 Uiso 0.01 32 loop_ _atom_type_symbol _atom_type_number_in_cell Bi 4.0 O 6.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Bi O1.50" _chemical_formula_weight 232.98 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi Bi 5.6059(22) . 1_455 N Bi Bi 5.6059(22) . 1_545 N Bi Bi 5.6059(22) . 1_554 N Bi Bi 5.6059(22) . 1_556 N Bi Bi 5.6059(22) . 1_565 N Bi Bi 5.6059(22) . 1_655 N Bi Bi 3.9640(11) . 101_544 N Bi Bi 3.9640(11) . 101_545 N Bi Bi 3.9640(11) . 101_554 N Bi Bi 3.9640(11) . 101_555 N Bi Bi 3.9640(11) . 201_454 N Bi Bi 3.9640(11) . 201_455 N Bi Bi 3.9640(11) . 201_554 N Bi Bi 3.9640(11) . 201_555 N Bi Bi 3.9640(15) . 301_445 N Bi Bi 3.9640(15) . 301_455 N Bi Bi 3.9640(15) . 301_545 N Bi Bi 3.9640(15) . 301_555 N Bi O1 2.4274(7) . 1_555 N Bi O1 2.4274(7) . 4_555 N Bi O1 2.4274(7) . 5_555 N Bi O1 2.4274(7) . 6_555 N Bi O1 2.4274(7) . 7_555 N Bi O1 2.4274(7) . 8_555 N Bi O1 2.4274(7) . 9_555 N Bi O1 2.4274(7) . -1_555 N Bi O2 3.4372(10) . 1_555 N Bi O2 3.4372(10) . 4_555 N Bi O2 3.4372(10) . 5_555 N Bi O2 3.4372(10) . 6_555 N Bi O2 3.4372(10) . 7_555 N Bi O2 3.4372(10) . 8_555 N Bi O2 3.4372(10) . 9_555 N Bi O2 3.4372(10) . -1_555 N Bi O2 3.8019(14) . 101_444 N Bi O2 2.2974(8) . 101_544 N Bi O2 3.8019(14) . 104_445 N Bi O2 2.2974(8) . 104_545 N Bi O2 2.2974(8) . 105_544 N Bi O2 3.8019(14) . 105_644 N Bi O2 3.8019(14) . 106_454 N Bi O2 2.2974(8) . 106_554 N Bi O2 2.2974(8) . 107_545 N Bi O2 3.8019(14) . 107_645 N Bi O2 2.2974(8) . 108_554 N Bi O2 3.8019(14) . 108_654 N Bi O2 3.8019(14) . 109_455 N Bi O2 2.2974(8) . 109_555 N Bi O2 2.2974(8) . -101_544 N Bi O2 3.8019(14) . -101_644 N Bi O2 3.8019(14) . 201_444 N Bi O2 2.2974(8) . 201_454 N Bi O2 3.8019(14) . 204_445 N Bi O2 2.2974(8) . 204_455 N Bi O2 3.8019(14) . 205_544 N Bi O2 2.2974(8) . 205_554 N Bi O2 2.2974(8) . 206_454 N Bi O2 3.8019(14) . 206_464 N Bi O2 3.8019(14) . 207_545 N Bi O2 2.2974(8) . 207_555 N Bi O2 2.2974(8) . 208_554 N Bi O2 3.8019(14) . 208_564 N Bi O2 2.2974(8) . 209_455 N Bi O2 3.8019(14) . 209_465 N Bi O2 2.2974(8) . -201_454 N Bi O2 3.8019(14) . -201_464 N Bi O2 3.8019(13) . 301_444 N Bi O2 2.2974(7) . 301_445 N Bi O2 2.2974(7) . 304_445 N Bi O2 3.8019(13) . 304_446 N Bi O2 3.8019(13) . 305_544 N Bi O2 2.2974(7) . 305_545 N Bi O2 3.8019(13) . 306_454 N Bi O2 2.2974(7) . 306_455 N Bi O2 2.2974(7) . 307_545 N Bi O2 3.8019(13) . 307_546 N Bi O2 3.8019(13) . 308_554 N Bi O2 2.2974(7) . 308_555 N Bi O2 2.2974(7) . 309_455 N Bi O2 3.8019(13) . 309_456 N Bi O2 2.2974(7) . -301_445 N Bi O2 3.8019(13) . -301_446 N O1 Bi 2.4274(7) . 1_555 N O1 Bi 2.4274(7) . 101_555 N O1 Bi 2.4274(7) . 201_555 N O1 Bi 2.4274(7) . 301_555 N O1 O2 1.00981(29) . 1_555 N O1 O2 1.00981(29) . 109_555 N O1 O2 1.00981(29) . 207_555 N O1 O2 1.00981(29) . 308_555 N O2 Bi 3.4372(10) . 1_555 N O2 Bi 2.2974(8) . 101_555 N O2 Bi 3.8019(14) . 101_655 N O2 Bi 2.2974(8) . 201_555 N O2 Bi 3.8019(14) . 201_565 N O2 Bi 2.2974(7) . 301_555 N O2 Bi 3.8019(13) . 301_556 N O2 O1 1.00981(29) . 1_555 N O2 O2 1.6369(6) . 4_556 N O2 O2 1.6369(6) . 5_655 N O2 O2 1.6369(6) . 6_565 N O2 O2 1.6490(4) . 109_555 N O2 O2 1.6490(4) . 207_555 N O2 O2 1.6490(6) . 308_555 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Bi O1 70.529(29) 1_555 . 4_555 N O1 Bi O1 70.529(15) 1_555 . 5_555 N O1 Bi O1 70.529(15) 1_555 . 6_555 N O1 Bi O1 109.471(15) 1_555 . 7_555 N O1 Bi O1 109.471(29) 1_555 . 8_555 N O1 Bi O1 109.471(15) 1_555 . 9_555 N O1 Bi O1 180.0 1_555 . -1_555 N O1 Bi O2 84.989(14) 1_555 . 101_544 N O1 Bi O2 60.085(7) 1_555 . 104_545 N O1 Bi O2 155.5178(6) 1_555 . 105_544 N O1 Bi O2 60.085(23) 1_555 . 106_554 N O1 Bi O2 119.915(23) 1_555 . 107_545 N O1 Bi O2 119.915(7) 1_555 . 108_554 N O1 Bi O2 24.4822(6) 1_555 . 109_555 N O1 Bi O2 95.011(14) 1_555 . -101_544 N O1 Bi O2 84.989(14) 1_555 . 201_454 N O1 Bi O2 60.085(7) 1_555 . 204_455 N O1 Bi O2 60.085(23) 1_555 . 205_554 N O1 Bi O2 155.5178(6) 1_555 . 206_454 N O1 Bi O2 24.4822(6) 1_555 . 207_555 N O1 Bi O2 119.915(7) 1_555 . 208_554 N O1 Bi O2 119.915(23) 1_555 . 209_455 N O1 Bi O2 95.011(14) 1_555 . -201_544 N O1 Bi O2 84.989(28) 1_555 . 301_445 N O1 Bi O1 109.471(15) 4_555 . 5_555 N O1 Bi O1 109.471(15) 4_555 . 6_555 N O1 Bi O1 70.529(15) 4_555 . 7_555 N O1 Bi O1 179.9802 4_555 . 8_555 N O1 Bi O1 70.529(15) 4_555 . 9_555 N O1 Bi O1 109.471(29) 4_555 . -1_555 N O1 Bi O2 60.085(7) 4_555 . 101_544 N O1 Bi O2 84.989(14) 4_555 . 104_545 N O1 Bi O2 119.915(23) 4_555 . 105_544 N O1 Bi O2 24.4822(6) 4_555 . 106_554 N O1 Bi O2 155.5178(6) 4_555 . 107_545 N O1 Bi O2 95.011(14) 4_555 . 108_554 N O1 Bi O2 60.085(23) 4_555 . 109_555 N O1 Bi O2 119.915(7) 4_555 . -101_544 N O1 Bi O2 60.085(7) 4_555 . 201_454 N O1 Bi O2 84.989(14) 4_555 . 204_455 N O1 Bi O2 24.4822(6) 4_555 . 205_554 N O1 Bi O2 119.915(23) 4_555 . 206_454 N O1 Bi O2 60.085(23) 4_555 . 207_555 N O1 Bi O2 95.011(14) 4_555 . 208_554 N O1 Bi O2 155.5178(6) 4_555 . 209_455 N O1 Bi O2 119.915(7) 4_555 . -201_544 N O1 Bi O2 155.5178(11) 4_555 . 301_445 N O1 Bi O1 109.471(29) 5_555 . 6_555 N O1 Bi O1 70.529(29) 5_555 . 7_555 N O1 Bi O1 70.529(15) 5_555 . 8_555 N O1 Bi O1 179.9802 5_555 . 9_555 N O1 Bi O1 109.471(15) 5_555 . -1_555 N O1 Bi O2 155.5178(6) 5_555 . 101_544 N O1 Bi O2 119.915(23) 5_555 . 104_545 N O1 Bi O2 84.989(14) 5_555 . 105_544 N O1 Bi O2 119.915(7) 5_555 . 106_554 N O1 Bi O2 60.085(7) 5_555 . 107_545 N O1 Bi O2 60.085(23) 5_555 . 108_554 N O1 Bi O2 95.011(14) 5_555 . 109_555 N O1 Bi O2 24.4822(6) 5_555 . -101_544 N O1 Bi O2 60.085(23) 5_555 . 201_454 N O1 Bi O2 24.4822(6) 5_555 . 204_455 N O1 Bi O2 84.989(14) 5_555 . 205_554 N O1 Bi O2 119.915(7) 5_555 . 206_454 N O1 Bi O2 60.085(7) 5_555 . 207_555 N O1 Bi O2 155.5178(6) 5_555 . 208_554 N O1 Bi O2 95.011(14) 5_555 . 209_455 N O1 Bi O2 119.915(23) 5_555 . -201_544 N O1 Bi O2 60.085(16) 5_555 . 301_445 N O1 Bi O1 179.9802 6_555 . 7_555 N O1 Bi O1 70.529(15) 6_555 . 8_555 N O1 Bi O1 70.529(29) 6_555 . 9_555 N O1 Bi O1 109.471(15) 6_555 . -1_555 N O1 Bi O2 60.085(23) 6_555 . 101_544 N O1 Bi O2 24.4822(6) 6_555 . 104_545 N O1 Bi O2 119.915(7) 6_555 . 105_544 N O1 Bi O2 84.989(14) 6_555 . 106_554 N O1 Bi O2 95.011(14) 6_555 . 107_545 N O1 Bi O2 155.5178(6) 6_555 . 108_554 N O1 Bi O2 60.085(7) 6_555 . 109_555 N O1 Bi O2 119.915(23) 6_555 . -101_544 N O1 Bi O2 155.5178(6) 6_555 . 201_454 N O1 Bi O2 119.915(23) 6_555 . 204_455 N O1 Bi O2 119.915(7) 6_555 . 205_554 N O1 Bi O2 84.989(14) 6_555 . 206_454 N O1 Bi O2 95.011(14) 6_555 . 207_555 N O1 Bi O2 60.085(23) 6_555 . 208_554 N O1 Bi O2 60.085(7) 6_555 . 209_455 N O1 Bi O2 24.4822(6) 6_555 . -201_544 N O1 Bi O2 60.085(16) 6_555 . 301_445 N O1 Bi O1 109.471(15) 7_555 . 8_555 N O1 Bi O1 109.471(29) 7_555 . 9_555 N O1 Bi O1 70.529(15) 7_555 . -1_555 N O1 Bi O2 119.915(23) 7_555 . 101_544 N O1 Bi O2 155.5178(6) 7_555 . 104_545 N O1 Bi O2 60.085(7) 7_555 . 105_544 N O1 Bi O2 95.011(14) 7_555 . 106_554 N O1 Bi O2 84.989(14) 7_555 . 107_545 N O1 Bi O2 24.4822(6) 7_555 . 108_554 N O1 Bi O2 119.915(7) 7_555 . 109_555 N O1 Bi O2 60.085(23) 7_555 . -101_544 N O1 Bi O2 24.4822(6) 7_555 . 201_454 N O1 Bi O2 60.085(23) 7_555 . 204_455 N O1 Bi O2 60.085(7) 7_555 . 205_554 N O1 Bi O2 95.011(14) 7_555 . 206_454 N O1 Bi O2 84.989(14) 7_555 . 207_555 N O1 Bi O2 119.915(23) 7_555 . 208_554 N O1 Bi O2 119.915(7) 7_555 . 209_455 N O1 Bi O2 155.5178(6) 7_555 . -201_544 N O1 Bi O2 119.915(16) 7_555 . 301_445 N O1 Bi O1 109.471(15) 8_555 . 9_555 N O1 Bi O1 70.529(29) 8_555 . -1_555 N O1 Bi O2 119.915(7) 8_555 . 101_544 N O1 Bi O2 95.011(14) 8_555 . 104_545 N O1 Bi O2 60.085(23) 8_555 . 105_544 N O1 Bi O2 155.5178(6) 8_555 . 106_554 N O1 Bi O2 24.4822(6) 8_555 . 107_545 N O1 Bi O2 84.989(14) 8_555 . 108_554 N O1 Bi O2 119.915(23) 8_555 . 109_555 N O1 Bi O2 60.085(7) 8_555 . -101_544 N O1 Bi O2 119.915(7) 8_555 . 201_454 N O1 Bi O2 95.011(14) 8_555 . 204_455 N O1 Bi O2 155.5178(6) 8_555 . 205_554 N O1 Bi O2 60.085(23) 8_555 . 206_454 N O1 Bi O2 119.915(23) 8_555 . 207_555 N O1 Bi O2 84.989(14) 8_555 . 208_554 N O1 Bi O2 24.4822(6) 8_555 . 209_455 N O1 Bi O2 60.085(7) 8_555 . -201_544 N O1 Bi O2 24.4822(11) 8_555 . 301_445 N O1 Bi O1 70.529(15) 9_555 . -1_555 N O1 Bi O2 24.4822(6) 9_555 . 101_544 N O1 Bi O2 60.085(23) 9_555 . 104_545 N O1 Bi O2 95.011(14) 9_555 . 105_544 N O1 Bi O2 60.085(7) 9_555 . 106_554 N O1 Bi O2 119.915(7) 9_555 . 107_545 N O1 Bi O2 119.915(23) 9_555 . 108_554 N O1 Bi O2 84.989(14) 9_555 . 109_555 N O1 Bi O2 155.5178(6) 9_555 . -101_544 N O1 Bi O2 119.915(23) 9_555 . 201_454 N O1 Bi O2 155.5178(6) 9_555 . 204_455 N O1 Bi O2 95.011(14) 9_555 . 205_554 N O1 Bi O2 60.085(7) 9_555 . 206_454 N O1 Bi O2 119.915(7) 9_555 . 207_555 N O1 Bi O2 24.4822(6) 9_555 . 208_554 N O1 Bi O2 84.989(14) 9_555 . 209_455 N O1 Bi O2 60.085(23) 9_555 . -201_544 N O1 Bi O2 119.915(16) 9_555 . 301_445 N O1 Bi O2 95.011(14) -1_555 . 101_544 N O1 Bi O2 119.915(7) -1_555 . 104_545 N O1 Bi O2 24.4822(6) -1_555 . 105_544 N O1 Bi O2 119.915(23) -1_555 . 106_554 N O1 Bi O2 60.085(23) -1_555 . 107_545 N O1 Bi O2 60.085(7) -1_555 . 108_554 N O1 Bi O2 155.5178(6) -1_555 . 109_555 N O1 Bi O2 84.989(14) -1_555 . -101_544 N O1 Bi O2 95.011(14) -1_555 . 201_454 N O1 Bi O2 119.915(7) -1_555 . 204_455 N O1 Bi O2 119.915(23) -1_555 . 205_554 N O1 Bi O2 24.4822(6) -1_555 . 206_454 N O1 Bi O2 155.5178(6) -1_555 . 207_555 N O1 Bi O2 60.085(7) -1_555 . 208_554 N O1 Bi O2 60.085(23) -1_555 . 209_455 N O1 Bi O2 84.989(14) -1_555 . -201_544 N O1 Bi O2 95.011(28) -1_555 . 301_445 N O2 Bi O2 41.741(21) 101_544 . 104_545 N O2 Bi O2 119.493(14) 101_544 . 105_544 N O2 Bi O2 41.7412(30) 101_544 . 106_554 N O2 Bi O2 138.2588(30) 101_544 . 107_545 N O2 Bi O2 138.259(21) 101_544 . 108_554 N O2 Bi O2 60.507(14) 101_544 . 109_555 N O2 Bi O2 179.9802 101_544 . -101_544 N O2 Bi O2 119.246(14) 101_544 . 201_454 N O2 Bi O2 137.9360(30) 101_544 . 204_455 N O2 Bi O2 82.708(7) 101_544 . 205_554 N O2 Bi O2 82.708(7) 101_544 . 206_454 N O2 Bi O2 97.292(7) 101_544 . 207_555 N O2 Bi O2 42.0640(30) 101_544 . 208_554 N O2 Bi O2 97.292(7) 101_544 . 209_455 N O2 Bi O2 60.754(14) 101_544 . -201_544 N O2 Bi O2 119.246(7) 101_544 . 301_445 N O2 Bi O2 138.2588(30) 104_545 . 105_544 N O2 Bi O2 60.507(14) 104_545 . 106_554 N O2 Bi O2 119.493(14) 104_545 . 107_545 N O2 Bi O2 179.9802 104_545 . 108_554 N O2 Bi O2 41.7412(30) 104_545 . 109_555 N O2 Bi O2 138.259(21) 104_545 . -101_544 N O2 Bi O2 137.9360(30) 104_545 . 201_454 N O2 Bi O2 119.246(14) 104_545 . 204_455 N O2 Bi O2 97.292(7) 104_545 . 205_554 N O2 Bi O2 97.292(7) 104_545 . 206_454 N O2 Bi O2 82.708(7) 104_545 . 207_555 N O2 Bi O2 60.754(14) 104_545 . 208_554 N O2 Bi O2 82.708(7) 104_545 . 209_455 N O2 Bi O2 42.0640(30) 104_545 . -201_544 N O2 Bi O2 82.708(16) 104_545 . 301_445 N O2 Bi O2 138.259(21) 105_544 . 106_554 N O2 Bi O2 41.741(21) 105_544 . 107_545 N O2 Bi O2 41.7412(30) 105_544 . 108_554 N O2 Bi O2 180.0 105_544 . 109_555 N O2 Bi O2 60.507(14) 105_544 . -101_544 N O2 Bi O2 82.708(7) 105_544 . 201_454 N O2 Bi O2 97.292(7) 105_544 . 204_455 N O2 Bi O2 119.246(14) 105_544 . 205_554 N O2 Bi O2 42.0640(30) 105_544 . 206_454 N O2 Bi O2 137.9359(30) 105_544 . 207_555 N O2 Bi O2 82.708(7) 105_544 . 208_554 N O2 Bi O2 60.754(14) 105_544 . 209_455 N O2 Bi O2 97.292(7) 105_544 . -201_544 N O2 Bi O2 82.708(23) 105_544 . 301_445 N O2 Bi O2 179.9802 106_554 . 107_545 N O2 Bi O2 119.493(14) 106_554 . 108_554 N O2 Bi O2 41.741(21) 106_554 . 109_555 N O2 Bi O2 138.2588(30) 106_554 . -101_544 N O2 Bi O2 82.708(7) 106_554 . 201_454 N O2 Bi O2 97.292(7) 106_554 . 204_455 N O2 Bi O2 42.0640(30) 106_554 . 205_554 N O2 Bi O2 119.246(14) 106_554 . 206_454 N O2 Bi O2 60.754(14) 106_554 . 207_555 N O2 Bi O2 82.708(7) 106_554 . 208_554 N O2 Bi O2 137.9359(30) 106_554 . 209_455 N O2 Bi O2 97.292(7) 106_554 . -201_544 N O2 Bi O2 137.9360(15) 106_554 . 301_445 N O2 Bi O2 60.507(14) 107_545 . 108_554 N O2 Bi O2 138.259(21) 107_545 . 109_555 N O2 Bi O2 41.7412(30) 107_545 . -101_544 N O2 Bi O2 97.292(7) 107_545 . 201_454 N O2 Bi O2 82.708(7) 107_545 . 204_455 N O2 Bi O2 137.9359(30) 107_545 . 205_554 N O2 Bi O2 60.754(14) 107_545 . 206_454 N O2 Bi O2 119.246(14) 107_545 . 207_555 N O2 Bi O2 97.292(7) 107_545 . 208_554 N O2 Bi O2 42.0640(30) 107_545 . 209_455 N O2 Bi O2 82.708(7) 107_545 . -201_544 N O2 Bi O2 42.0640(15) 107_545 . 301_445 N O2 Bi O2 138.2588(30) 108_554 . 109_555 N O2 Bi O2 41.741(21) 108_554 . -101_544 N O2 Bi O2 42.0640(30) 108_554 . 201_454 N O2 Bi O2 60.754(14) 108_554 . 204_455 N O2 Bi O2 82.708(7) 108_554 . 205_554 N O2 Bi O2 82.708(7) 108_554 . 206_454 N O2 Bi O2 97.292(7) 108_554 . 207_555 N O2 Bi O2 119.246(14) 108_554 . 208_554 N O2 Bi O2 97.292(7) 108_554 . 209_455 N O2 Bi O2 137.9359(30) 108_554 . -201_544 N O2 Bi O2 97.292(16) 108_554 . 301_445 N O2 Bi O2 119.493(14) 109_555 . -101_544 N O2 Bi O2 97.292(7) 109_555 . 201_454 N O2 Bi O2 82.708(7) 109_555 . 204_455 N O2 Bi O2 60.754(14) 109_555 . 205_554 N O2 Bi O2 137.9359(30) 109_555 . 206_454 N O2 Bi O2 42.0640(30) 109_555 . 207_555 N O2 Bi O2 97.292(7) 109_555 . 208_554 N O2 Bi O2 119.246(14) 109_555 . 209_455 N O2 Bi O2 82.708(7) 109_555 . -201_544 N O2 Bi O2 97.292(23) 109_555 . 301_445 N O2 Bi O2 60.754(14) -101_544 . 201_454 N O2 Bi O2 42.0640(30) -101_544 . 204_455 N O2 Bi O2 97.292(7) -101_544 . 205_554 N O2 Bi O2 97.292(7) -101_544 . 206_454 N O2 Bi O2 82.708(7) -101_544 . 207_555 N O2 Bi O2 137.9359(30) -101_544 . 208_554 N O2 Bi O2 82.708(7) -101_544 . 209_455 N O2 Bi O2 119.246(14) -101_544 . -201_544 N O2 Bi O2 60.754(7) -101_544 . 301_445 N O2 Bi O2 41.741(21) 201_454 . 204_455 N O2 Bi O2 41.7412(30) 201_454 . 205_554 N O2 Bi O2 119.493(14) 201_454 . 206_454 N O2 Bi O2 60.507(14) 201_454 . 207_555 N O2 Bi O2 138.259(21) 201_454 . 208_554 N O2 Bi O2 138.2588(30) 201_454 . 209_455 N O2 Bi O2 179.9802 201_454 . -201_544 N O2 Bi O2 119.246(7) 201_454 . 301_445 N O2 Bi O2 60.507(14) 204_455 . 205_554 N O2 Bi O2 138.2588(30) 204_455 . 206_454 N O2 Bi O2 41.7412(30) 204_455 . 207_555 N O2 Bi O2 179.9802 204_455 . 208_554 N O2 Bi O2 119.493(14) 204_455 . 209_455 N O2 Bi O2 138.259(21) 204_455 . -201_544 N O2 Bi O2 82.708(16) 204_455 . 301_445 N O2 Bi O2 138.259(21) 205_554 . 206_454 N O2 Bi O2 41.741(21) 205_554 . 207_555 N O2 Bi O2 119.493(14) 205_554 . 208_554 N O2 Bi O2 179.9802 205_554 . 209_455 N O2 Bi O2 138.2588(30) 205_554 . -201_544 N O2 Bi O2 137.9360(15) 205_554 . 301_445 N O2 Bi O2 180.0 206_454 . 207_555 N O2 Bi O2 41.7412(30) 206_454 . 208_554 N O2 Bi O2 41.741(21) 206_454 . 209_455 N O2 Bi O2 60.507(14) 206_454 . -201_544 N O2 Bi O2 82.708(23) 206_454 . 301_445 N O2 Bi O2 138.2588(30) 207_555 . 208_554 N O2 Bi O2 138.259(21) 207_555 . 209_455 N O2 Bi O2 119.493(14) 207_555 . -201_544 N O2 Bi O2 97.292(23) 207_555 . 301_445 N O2 Bi O2 60.507(14) 208_554 . 209_455 N O2 Bi O2 41.741(21) 208_554 . -201_544 N O2 Bi O2 97.292(16) 208_554 . 301_445 N O2 Bi O2 41.7412(30) 209_455 . -201_544 N O2 Bi O2 42.0640(15) 209_455 . 301_445 N O2 Bi O2 60.754(7) -201_544 . 301_445 N Bi O1 Bi 109.471(15) 1_555 . 101_555 N Bi O1 Bi 109.471(15) 1_555 . 201_555 N Bi O1 Bi 109.471(29) 1_555 . 301_555 N Bi O1 O2 180.0 1_555 . 1_555 N Bi O1 O2 70.529(15) 1_555 . 109_555 N Bi O1 O2 70.529(15) 1_555 . 207_555 N Bi O1 O2 70.529(29) 1_555 . 308_555 N Bi O1 Bi 109.471(29) 101_555 . 201_555 N Bi O1 Bi 109.471(15) 101_555 . 301_555 N Bi O1 O2 70.529(15) 101_555 . 1_555 N Bi O1 O2 180.0 101_555 . 109_555 N Bi O1 O2 70.529(29) 101_555 . 207_555 N Bi O1 O2 70.529(15) 101_555 . 308_555 N Bi O1 Bi 109.471(15) 201_555 . 301_555 N Bi O1 O2 70.529(15) 201_555 . 1_555 N Bi O1 O2 70.529(29) 201_555 . 109_555 N Bi O1 O2 180.0 201_555 . 207_555 N Bi O1 O2 70.529(15) 201_555 . 308_555 N Bi O1 O2 70.529(29) 301_555 . 1_555 N Bi O1 O2 70.529(15) 301_555 . 109_555 N Bi O1 O2 70.529(15) 301_555 . 207_555 N Bi O1 O2 180.0 301_555 . 308_555 N O2 O1 O2 109.471(15) 1_555 . 109_555 N O2 O1 O2 109.471(15) 1_555 . 207_555 N O2 O1 O2 109.471(29) 1_555 . 308_555 N O2 O1 O2 109.471(29) 109_555 . 207_555 N O2 O1 O2 109.471(15) 109_555 . 308_555 N O2 O1 O2 109.471(15) 207_555 . 308_555 N Bi O2 Bi 119.246(14) 101_555 . 201_555 N Bi O2 Bi 119.246(7) 101_555 . 301_555 N Bi O2 O1 84.989(14) 101_555 . 1_555 N Bi O2 O2 69.129(10) 101_555 . 4_556 N Bi O2 O2 149.747(7) 101_555 . 5_655 N Bi O2 O2 69.1294(15) 101_555 . 6_565 N Bi O2 O2 120.253(7) 101_555 . 109_555 N Bi O2 O2 68.968(24) 101_555 . 207_555 N Bi O2 O2 68.9680(15) 101_555 . 308_555 N Bi O2 Bi 119.246(7) 201_555 . 301_555 N Bi O2 O1 84.989(14) 201_555 . 1_555 N Bi O2 O2 69.129(10) 201_555 . 4_556 N Bi O2 O2 69.1294(15) 201_555 . 5_655 N Bi O2 O2 149.747(7) 201_555 . 6_565 N Bi O2 O2 68.968(24) 201_555 . 109_555 N Bi O2 O2 120.253(7) 201_555 . 207_555 N Bi O2 O2 68.9680(15) 201_555 . 308_555 N Bi O2 O1 84.989(28) 301_555 . 1_555 N Bi O2 O2 149.747(14) 301_555 . 4_556 N Bi O2 O2 69.129(9) 301_555 . 5_655 N Bi O2 O2 69.129(9) 301_555 . 6_565 N Bi O2 O2 68.968(26) 301_555 . 109_555 N Bi O2 O2 68.968(26) 301_555 . 207_555 N Bi O2 O2 120.253(14) 301_555 . 308_555 N O1 O2 O2 125.264(15) 1_555 . 4_556 N O1 O2 O2 125.264(7) 1_555 . 5_655 N O1 O2 O2 125.264(7) 1_555 . 6_565 N O1 O2 O2 35.264(7) 1_555 . 109_555 N O1 O2 O2 35.264(7) 1_555 . 207_555 N O1 O2 O2 35.264(15) 1_555 . 308_555 N O2 O2 O2 90.0 4_556 . 5_655 N O2 O2 O2 90.0 4_556 . 6_565 N O2 O2 O2 135.000(16) 4_556 . 109_555 N O2 O2 O2 135.000(16) 4_556 . 207_555 N O2 O2 O2 90.0 4_556 . 308_555 N O2 O2 O2 90.0 5_655 . 6_565 N O2 O2 O2 90.0 5_655 . 109_555 N O2 O2 O2 135.000(16) 5_655 . 207_555 N O2 O2 O2 135.0 5_655 . 308_555 N O2 O2 O2 135.000(16) 6_565 . 109_555 N O2 O2 O2 90.0 6_565 . 207_555 N O2 O2 O2 135.0 6_565 . 308_555 N O2 O2 O2 60.000(18) 109_555 . 207_555 N O2 O2 O2 60.000(9) 109_555 . 308_555 N O2 O2 O2 60.000(9) 207_555 . 308_555 N # Information for phase 3 data_PBCA-295K-O2_phase_3 _pd_block_id 2006-11-24T08:49|PBCA-295K-O2_phase3|emma|| # Histograms for phase 3 loop_ _pd_block_diffractogram_id 2006-11-24T08:49|PBCA-295K-O2_H_01|emma|NPD-NFL #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology powder _chemical_name_systematic BiF3 _symmetry_space_group_name_Hall Fm-3m _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 295 #============================================================================== # 8. Phase information from GSAS _pd_phase_name BiF3 _cell_length_a 5.7853(23) _cell_length_b 5.7853 _cell_length_c 5.7853 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 193.63(11) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "F m -3 m" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+1/2,+z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Bi Bi 0.0 0.0 0.0 1.0 Uiso 0.01 4 F F1 0.5 0.5 0.5 1.0 Uiso 0.01 4 F F2 0.25 0.25 0.25 1.0 Uiso 0.01 8 loop_ _atom_type_symbol _atom_type_number_in_cell Bi 4.0 F 12.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Bi F3" _chemical_formula_weight 265.97 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi Bi 5.7853(23) . 1_455 N Bi Bi 5.7853(23) . 1_545 N Bi Bi 5.7853(23) . 1_554 N Bi Bi 5.7853(23) . 1_556 N Bi Bi 5.7853(23) . 1_565 N Bi Bi 5.7853(23) . 1_655 N Bi Bi 4.0908(12) . 101_544 N Bi Bi 4.0908(12) . 101_545 N Bi Bi 4.0908(12) . 101_554 N Bi Bi 4.0908(12) . 101_555 N Bi Bi 4.0908(12) . 201_454 N Bi Bi 4.0908(12) . 201_455 N Bi Bi 4.0908(12) . 201_554 N Bi Bi 4.0908(12) . 201_555 N Bi Bi 4.0908(17) . 301_445 N Bi Bi 4.0908(17) . 301_455 N Bi Bi 4.0908(17) . 301_545 N Bi Bi 4.0908(17) . 301_555 N Bi F1 2.8927(12) . 101_444 N Bi F1 2.8927(12) . 101_544 N Bi F1 2.8927(12) . 201_444 N Bi F1 2.8927(12) . 201_454 N Bi F1 2.8927(12) . 301_444 N Bi F1 2.8927(12) . 301_445 N Bi F2 2.5051(8) . 1_555 N Bi F2 2.5051(8) . 4_555 N Bi F2 2.5051(8) . 5_555 N Bi F2 2.5051(8) . 6_555 N Bi F2 2.5051(8) . 7_555 N Bi F2 2.5051(8) . 8_555 N Bi F2 2.5051(8) . 9_555 N Bi F2 2.5051(8) . -1_555 N F1 Bi 2.8927(12) . 101_555 N F1 Bi 2.8927(12) . 101_655 N F1 Bi 2.8927(12) . 201_555 N F1 Bi 2.8927(12) . 201_565 N F1 Bi 2.8927(12) . 301_555 N F1 Bi 2.8927(12) . 301_556 N F1 F2 2.5051(8) . 1_555 N F1 F2 2.5051(8) . 4_556 N F1 F2 2.5051(8) . 5_655 N F1 F2 2.5051(8) . 6_565 N F1 F2 2.5051(8) . 7_656 N F1 F2 2.5051(8) . 8_665 N F1 F2 2.5051(8) . 9_566 N F1 F2 2.5051(8) . -1_666 N F2 Bi 2.5051(8) . 1_555 N F2 Bi 2.5051(8) . 101_555 N F2 Bi 2.5051(8) . 201_555 N F2 Bi 2.5051(8) . 301_555 N F2 F1 2.5051(8) . 1_555 N F2 F1 2.5051(8) . 101_544 N F2 F1 2.5051(8) . 201_454 N F2 F1 2.5051(8) . 301_445 N 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F2 Bi F2 70.529(31) 1_555 . 4_555 N F2 Bi F2 70.529(15) 1_555 . 5_555 N F2 Bi F2 70.529(15) 1_555 . 6_555 N F2 Bi F2 109.471(15) 1_555 . 7_555 N F2 Bi F2 109.471(31) 1_555 . 8_555 N F2 Bi F2 109.471(15) 1_555 . 9_555 N F2 Bi F2 180.0 1_555 . -1_555 N F2 Bi F2 109.471(15) 4_555 . 5_555 N F2 Bi F2 109.471(15) 4_555 . 6_555 N F2 Bi F2 70.529(15) 4_555 . 7_555 N F2 Bi F2 180.0 4_555 . 8_555 N F2 Bi F2 70.529(15) 4_555 . 9_555 N F2 Bi F2 109.471(31) 4_555 . -1_555 N F2 Bi F2 109.471(31) 5_555 . 6_555 N F2 Bi F2 70.529(31) 5_555 . 7_555 N F2 Bi F2 70.529(15) 5_555 . 8_555 N F2 Bi F2 180.0 5_555 . 9_555 N F2 Bi F2 109.471(15) 5_555 . -1_555 N F2 Bi F2 180.0 6_555 . 7_555 N F2 Bi F2 70.529(15) 6_555 . 8_555 N F2 Bi F2 70.529(31) 6_555 . 9_555 N F2 Bi F2 109.471(15) 6_555 . -1_555 N F2 Bi F2 109.471(15) 7_555 . 8_555 N F2 Bi F2 109.471(31) 7_555 . 9_555 N F2 Bi F2 70.529(15) 7_555 . -1_555 N F2 Bi F2 109.471(15) 8_555 . 9_555 N F2 Bi F2 70.529(31) 8_555 . -1_555 N F2 Bi F2 70.529(15) 9_555 . -1_555 N Bi F2 Bi 109.471(15) 1_555 . 101_555 N Bi F2 Bi 109.471(15) 1_555 . 201_555 N Bi F2 Bi 109.471(31) 1_555 . 301_555 N Bi F2 Bi 109.471(31) 101_555 . 201_555 N Bi F2 Bi 109.471(15) 101_555 . 301_555 N Bi F2 Bi 109.471(15) 201_555 . 301_555 N # Powder diffraction data for histogram 1 data_PBCA-295K-O2_p_01 _pd_block_id 2006-11-24T08:49|PBCA-295K-O2_H_01|emma|NPD-NFL #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location 'Neutronforskning Laboratory, Studsvik, Sweden' _pd_calibration_special_details . _diffrn_ambient_temperature 295 _diffrn_source 'reactor, neutrons' _diffrn_source_target . _diffrn_source_type 'NPD-NFL, Studsvik' _diffrn_measurement_device_type ? _diffrn_detector '35 3He detectors' _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method step # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # 10. Specimen size and mounting information # phase table loop_ _pd_phase_id _pd_phase_block_id _pd_phase_mass_% _pd_proc_ls_profile_function _pd_proc_ls_peak_cutoff 1 2006-11-24T08:49|PBCA-295K-O2_phase1|emma|| 97.23 ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 2149.870 #2(GV) = ******** #3(GW) = 263.806 #4(LX) = 0.000 #5(LY) = 16.607 #6(trns) = 0.000 #7(asym) = 8.1867 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.01000 2 2006-11-24T08:49|PBCA-295K-O2_phase2|emma|| 1.99(16) ; CW Profile function number 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 2463.720 #2(V) = ******** #3(W) = 284.711 #4(asym) = 4.8082 #5(F1) = 0.000 #6(F2) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00500 3 2006-11-24T08:49|PBCA-295K-O2_phase3|emma|| 0.78(8) ; CW Profile function number 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 2463.720 #2(V) = ******** #3(W) = 284.711 #4(asym) = 4.8082 #5(F1) = 0.000 #6(F2) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00500 loop_ _atom_type_symbol _atom_type_scat_length_neutron _atom_type_scat_source Bi 0.8532 International_Tables_Vol_C Nb 0.7054 International_Tables_Vol_C O 0.5805 International_Tables_Vol_C F 0.5654 International_Tables_Vol_C _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.47027 _pd_proc_ls_prof_R_factor 0.0438 _pd_proc_ls_prof_wR_factor 0.0585 _pd_proc_ls_prof_wR_expected 0.0410 _refine_ls_R_Fsqd_factor 0.05974 _pd_proc_ls_background_function ; GSAS Background function number 7 with 30 terms. Linear interpolation 1: 396.496 2: 351.230 3: 335.627 4: 332.309 5: 345.598 6: 376.743 7: 316.797 8: 373.890 9: 420.470 10: 352.288 11: 436.864 12: 378.653 13: 367.756 14: 396.955 15: 421.576 16: 421.802 17: 377.378 18: 383.384 19: 457.788 20: 436.358 21: 438.120 22: 437.704 23: 522.814 24: 501.868 25: 552.412 26: 539.526 27: 513.458 28: 527.480 29: 527.739 30: 489.345 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 # Extinction correction _pd_proc_info_datetime 2006-11-24T08:49:12 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 0.0 _pd_meas_2theta_range_max 135.92 _pd_meas_2theta_range_inc 0.08 _pd_proc_2theta_range_min -0.0403 _pd_proc_2theta_range_max 135.8797 _pd_proc_2theta_range_inc 0.08 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 66.0 . . . 66.0 . . . 89.0 . . . 67.0 . . . 86.0 . . . 72.0 . . . 61.0 . . . 65.0 . . . 70.0 . . . 54.0 . . . 48.0 . . . 60.0 . . . 68.0 . . . 66.0 . . . 47.0 . . . 48.0 . . . 66.0 . . . 74.0 . . . 91.0 . . . 100.0 . . . 134.0 . . . 159.0 . . . 187.0 . . . 219.0 . . . 308.0 . . . 356.0 . . . 410.0 . . . 394.0 . . . 472.0 . . . 503.0 . . . 547.0 . . . 566.0 . . . 503.0 . . . 547.0 . . . 568.0 . . . 542.0 . . . 520.0 . . . 531.0 . . . 554.0 . . . 540.0 . . . 562.0 . . . 542.0 . . . 528.0 . . . 527.0 . . . 458.0 . . . 518.0 . . . 523.0 . . . 492.0 . . . 484.0 . . . 470.0 . . . 499.0 . . . 459.0 . . . 455.0 . . . 427.0 . . . 424.0 . . . 440.0 . . . 411.0 . . . 395.0 . . . 407.0 . . . 359.0 . . . 417.0 . . . 408.0 . . . 418.0 . . . 422.0 0.002370 396.49600 396.49600 376.0 0.002660 395.69312 395.69312 398.0 0.002513 394.89023 394.89023 390.0 0.002564 394.08734 394.08734 390.0 0.002564 393.28445 393.28445 384.0 0.002604 392.48160 392.48160 423.0 0.002364 391.67871 391.67871 395.0 0.002532 390.87582 390.87582 377.0 0.002653 390.07294 390.07294 396.0 0.002525 389.27005 389.27005 381.0 0.002625 388.46716 388.46716 367.0 0.002725 387.66428 387.66428 382.0 0.002618 386.86142 386.86142 368.0 0.002717 386.05853 386.05853 389.0 0.002571 385.25565 385.25565 370.0 0.002703 384.45276 384.45276 373.0 0.002681 383.64987 383.64987 377.0 0.002653 382.84698 382.84698 366.0 0.002732 382.04410 382.04410 392.0 0.002551 381.24121 381.24121 376.0 0.002660 380.43835 380.43835 401.0 0.002494 379.63547 379.63547 376.0 0.002660 378.83258 378.83258 362.0 0.002762 378.02969 378.02969 363.0 0.002755 377.22681 377.22681 376.0 0.002660 376.42392 376.42392 385.0 0.002597 375.62103 375.62103 383.0 0.002611 374.81815 374.81815 379.0 0.002639 374.01526 374.01526 384.0 0.002604 373.21240 373.21240 345.0 0.002899 372.40952 372.40952 383.0 0.002611 371.60663 371.60663 397.0 0.002519 370.80374 370.80374 376.0 0.002660 370.00085 370.00085 360.0 0.002778 369.19797 369.19797 367.0 0.002725 368.39508 368.39508 351.0 0.002849 367.59222 367.59222 396.0 0.002525 366.78934 366.78934 385.0 0.002597 365.98645 365.98645 376.0 0.002660 365.18356 365.18356 351.0 0.002849 364.38068 364.38068 363.0 0.002755 363.57779 363.57779 394.0 0.002538 362.77490 362.77490 411.0 0.002433 361.97205 361.97205 373.0 0.002681 361.16913 361.16913 383.0 0.002611 360.36627 360.36627 368.0 0.002717 359.56339 359.56339 345.0 0.002899 358.76050 358.76050 402.0 0.002488 357.95761 357.95761 372.0 0.002688 357.15472 357.15472 386.0 0.002591 356.35184 356.35184 370.0 0.002703 355.54898 355.54898 350.0 0.002857 354.74609 354.74609 356.0 0.002809 353.94321 353.94321 354.0 0.002825 353.14032 353.48740 329.0 0.003040 352.33743 353.25778 396.0 0.002525 351.53455 354.05872 360.0 0.002778 351.05823 357.11792 360.0 0.002778 350.78149 362.92712 358.0 0.002793 350.50473 370.86096 360.0 0.002778 350.22800 379.58029 364.0 0.002747 349.95123 387.89539 378.0 0.002646 349.67447 394.71545 427.0 0.002342 349.39774 396.83389 372.0 0.002688 349.12097 390.55008 418.0 0.002392 348.84424 377.20822 388.0 0.002577 348.56747 363.38208 350.0 0.002857 348.29074 354.18271 369.0 0.002710 348.01398 349.88284 326.0 0.003067 347.73721 348.30991 344.0 0.002907 347.46048 347.46072 332.0 0.003012 347.18372 347.18399 329.0 0.003040 346.90698 346.90726 309.0 0.003236 346.63022 346.63052 334.0 0.002994 346.35349 346.35379 326.0 0.003067 346.07672 346.07706 307.0 0.003257 345.79999 345.80032 305.0 0.003279 345.52322 345.52359 358.0 0.002793 345.24649 345.24686 338.0 0.002959 344.96973 344.97012 317.0 0.003155 344.69296 344.69339 344.0 0.002907 344.41623 344.41666 348.0 0.002874 344.13947 344.13992 317.0 0.003155 343.86273 343.86319 335.0 0.002985 343.58597 343.58646 348.0 0.002874 343.30923 343.30972 362.0 0.002762 343.03247 343.03299 378.0 0.002646 342.75571 342.75626 350.0 0.002857 342.47897 342.47952 358.0 0.002793 342.20221 342.20279 351.0 0.002849 341.92548 341.92606 322.0 0.003106 341.64871 341.64932 314.0 0.003185 341.37198 341.37259 342.0 0.002924 341.09521 341.09586 334.0 0.002994 340.81848 340.81912 327.0 0.003058 340.54172 340.54239 344.0 0.002907 340.26495 340.26566 353.0 0.002833 339.98822 339.98892 339.0 0.002950 339.71146 339.71219 353.0 0.002833 339.43472 339.43546 352.0 0.002841 339.15796 339.15872 342.0 0.002924 338.88123 338.88199 323.0 0.003096 338.60446 338.60526 336.0 0.002976 338.32773 338.32852 309.0 0.003236 338.05096 338.05179 359.0 0.002786 337.77420 337.77505 350.0 0.002857 337.49747 337.49832 352.0 0.002841 337.22070 337.22159 337.0 0.002967 336.94397 336.94485 346.0 0.002890 336.66721 336.66812 336.0 0.002976 336.39047 336.39139 337.0 0.002967 336.11371 336.11465 342.0 0.002924 335.83698 335.83792 335.0 0.002985 335.61279 335.61377 324.0 0.003086 335.55396 335.55490 345.0 0.002899 335.49512 335.49600 330.0 0.003030 335.43625 335.43710 334.0 0.002994 335.37741 335.37823 329.0 0.003040 335.31854 335.31934 336.0 0.002976 335.25970 335.26047 344.0 0.002907 335.20084 335.20157 324.0 0.003086 335.14200 335.14267 329.0 0.003040 335.08313 335.08380 344.0 0.002907 335.02429 335.02490 333.0 0.003003 334.96542 334.96603 330.0 0.003030 334.90659 334.90714 347.0 0.002882 334.84775 334.84827 359.0 0.002786 334.78888 334.78937 353.0 0.002833 334.73004 334.73047 325.0 0.003077 334.67117 334.67160 368.0 0.002717 334.61234 334.61270 326.0 0.003067 334.55347 334.55383 322.0 0.003106 334.49463 334.49493 348.0 0.002874 334.43576 334.43604 333.0 0.003003 334.37692 334.37717 315.0 0.003175 334.31805 334.31827 320.0 0.003125 334.25922 334.25940 324.0 0.003086 334.20038 334.20050 331.0 0.003021 334.14151 334.14160 338.0 0.002959 334.08267 334.08273 319.0 0.003135 334.02380 334.02383 345.0 0.002899 333.96497 333.96497 368.0 0.002717 333.90610 333.90607 360.0 0.002778 333.84726 333.84720 355.0 0.002817 333.78839 333.78830 334.0 0.002994 333.72955 333.72940 365.0 0.002740 333.67068 333.67053 324.0 0.003086 333.61185 333.61163 333.0 0.003003 333.55301 333.55276 318.0 0.003145 333.49414 333.49387 323.0 0.003096 333.43530 333.43497 301.0 0.003322 333.37643 333.37610 325.0 0.003077 333.31760 333.31720 367.0 0.002725 333.25873 333.25833 347.0 0.002882 333.19989 333.19943 327.0 0.003058 333.14102 333.14053 344.0 0.002907 333.08218 333.08167 322.0 0.003106 333.02332 333.02277 335.0 0.002985 332.96448 332.96390 322.0 0.003106 332.90564 332.90500 356.0 0.002809 332.84677 332.84610 352.0 0.002841 332.78793 332.78723 343.0 0.002915 332.72906 332.82663 364.0 0.002747 332.67023 332.83997 361.0 0.002770 332.61136 333.04025 381.0 0.002625 332.55252 333.81708 343.0 0.002915 332.49365 335.81940 349.0 0.002865 332.43481 339.43286 370.0 0.002703 332.37595 343.76187 380.0 0.002632 332.31711 346.31747 350.0 0.002857 332.51218 345.19257 345.0 0.002899 332.74789 340.94769 354.0 0.002825 332.98361 336.75500 349.0 0.002865 333.21930 334.50183 359.0 0.002786 333.45502 333.84109 334.0 0.002994 333.69073 333.84637 353.0 0.002833 333.92642 333.92569 339.0 0.002950 334.16214 334.16144 314.0 0.003185 334.39786 334.39719 341.0 0.002933 334.63354 334.63293 317.0 0.003155 334.86926 334.86865 330.0 0.003030 335.10498 335.10440 358.0 0.002793 335.34067 338.54312 342.0 0.002924 335.57639 339.68561 316.0 0.003165 335.81210 341.64581 360.0 0.002778 336.04779 347.11722 337.0 0.002967 336.28351 365.72403 367.0 0.002725 336.51920 418.18832 456.0 0.002193 336.75491 530.94073 649.0 0.001541 336.99063 718.13110 890.0 0.001124 337.22632 939.93237 925.0 0.001081 337.46204 1054.77148 880.0 0.001136 337.69775 925.54309 596.0 0.001678 337.93344 663.35364 451.0 0.002217 338.16916 463.50018 349.0 0.002865 338.40488 376.06387 342.0 0.002924 338.64056 351.17429 336.0 0.002976 338.87628 345.50085 361.0 0.002770 339.11200 339.11203 360.0 0.002778 339.34769 339.34778 334.0 0.002994 339.58340 339.58350 321.0 0.003115 339.81912 339.81924 357.0 0.002801 340.05481 340.05499 319.0 0.003135 340.29053 340.29074 320.0 0.003125 340.52621 340.52649 313.0 0.003195 340.76193 340.76224 315.0 0.003175 340.99765 340.99796 315.0 0.003175 341.23337 341.23370 335.0 0.002985 341.46906 341.46945 336.0 0.002976 341.70477 341.70520 331.0 0.003021 341.94046 341.94092 363.0 0.002755 342.17618 342.17667 322.0 0.003106 342.41190 342.41241 324.0 0.003086 342.64758 347.27655 357.0 0.002801 342.88330 349.94153 339.0 0.002950 343.11902 358.26215 363.0 0.002755 343.35471 386.01068 445.0 0.002247 343.59042 459.70209 576.0 0.001736 343.82611 606.19690 860.0 0.001163 344.06183 809.46405 978.0 0.001022 344.29755 960.85913 975.0 0.001026 344.53326 906.05731 686.0 0.001458 344.76895 683.50751 451.0 0.002217 345.00467 484.14679 373.0 0.002681 345.24036 388.23804 375.0 0.002667 345.47607 359.32327 312.0 0.003205 345.86469 352.82019 377.0 0.002653 346.41711 346.41815 409.0 0.002445 346.96954 346.97064 409.0 0.002445 347.52194 347.52307 387.0 0.002584 348.07437 348.07553 356.0 0.002809 348.62677 348.62799 359.0 0.002786 349.17920 349.18045 373.0 0.002681 349.73163 349.73288 345.0 0.002899 350.28406 350.73969 388.0 0.002577 350.83646 351.49664 340.0 0.002941 351.38889 352.67319 392.0 0.002551 351.94128 355.43558 373.0 0.002681 352.49371 362.40573 342.0 0.002924 353.04614 376.70447 389.0 0.002571 353.59857 397.18692 340.0 0.002941 354.15097 412.92511 375.0 0.002667 354.70340 408.47739 380.0 0.002632 355.25580 387.49948 355.0 0.002817 355.80823 368.91705 356.0 0.002809 356.36066 360.40353 300.0 0.003333 356.91309 358.25571 346.0 0.002890 357.46548 358.16644 367.0 0.002725 358.01791 358.01981 368.0 0.002717 358.57031 358.57397 348.0 0.002874 359.12274 359.14529 360.0 0.002778 359.67517 361.17780 383.0 0.002611 360.22760 362.84128 420.0 0.002381 360.78003 366.39185 514.0 0.001946 361.33243 374.56967 513.0 0.001949 361.88486 393.32919 570.0 0.001754 362.43726 431.70349 564.0 0.001773 362.98969 488.87549 573.0 0.001745 363.54211 534.00671 483.0 0.002070 364.09454 520.83038 468.0 0.002137 364.64694 458.81131 486.0 0.002058 365.19937 404.91599 409.0 0.002445 365.75177 386.40656 452.0 0.002212 366.30420 402.36273 499.0 0.002004 366.85663 456.87549 511.0 0.001957 367.40906 493.43439 476.0 0.002101 367.96146 490.26230 474.0 0.002110 368.51389 455.63583 479.0 0.002088 369.06628 436.76447 505.0 0.001980 369.61871 482.70718 681.0 0.001468 370.17111 686.87384 1273.0 0.000786 370.72357 1220.64624 2170.0 0.000461 371.27597 2155.24146 3104.0 0.0003222 371.82840 3081.68774 3297.0 0.0003033 372.38080 3174.09351 2275.0 0.000440 372.93323 2246.74072 1255.0 0.000797 373.48566 1208.65894 617.0 0.001621 374.03809 645.95465 481.0 0.002079 374.59052 461.63608 405.0 0.002469 375.14291 417.02228 403.0 0.002481 375.69534 404.06729 382.0 0.002618 376.24774 376.25070 342.0 0.002924 376.63297 376.63596 340.0 0.002941 375.56973 375.57266 376.0 0.002660 374.50647 374.50931 370.0 0.002703 373.44321 373.44598 373.0 0.002681 372.37994 372.38263 337.0 0.002967 371.31668 371.31934 312.0 0.003205 370.25342 370.25598 340.0 0.002941 369.19019 369.19266 367.0 0.002725 368.12689 368.12930 344.0 0.002907 367.06366 367.06601 331.0 0.003021 366.00037 366.00262 346.0 0.002890 364.93713 364.93933 355.0 0.002817 363.87384 363.87598 350.0 0.002857 362.81061 362.81265 319.0 0.003135 361.74731 361.74930 333.0 0.003003 360.68408 360.68600 354.0 0.002825 359.62079 359.62265 325.0 0.003077 358.55756 358.55966 337.0 0.002967 357.49426 357.50092 364.0 0.002747 356.43097 356.47720 373.0 0.002681 355.36774 355.62277 321.0 0.003115 354.30444 355.21567 396.0 0.002525 353.24121 355.29602 389.0 0.002571 352.17795 355.10159 358.0 0.002793 351.11469 353.68597 329.0 0.003040 350.05142 351.46594 360.0 0.002778 348.98819 349.49942 351.0 0.002849 347.92490 348.10226 364.0 0.002747 346.86166 347.04471 398.0 0.002513 345.79837 346.32397 386.0 0.002591 344.73514 350.24408 382.0 0.002618 343.67184 351.93262 373.0 0.002681 342.60861 354.40927 390.0 0.002564 341.54532 357.71252 376.0 0.002660 340.48209 365.98514 385.0 0.002597 339.41879 395.01202 425.0 0.002353 338.35556 482.26230 649.0 0.001541 337.29227 668.07922 927.0 0.001079 336.22903 902.92297 933.0 0.001072 335.16574 1005.34656 838.0 0.001193 334.10251 845.50452 592.0 0.001689 333.03922 593.32635 442.0 0.002262 331.97598 431.48645 367.0 0.002725 330.91269 375.43039 379.0 0.002639 329.84943 382.33090 438.0 0.002283 328.78616 452.09943 581.0 0.001721 327.72290 614.77496 875.0 0.001143 326.65967 832.36896 865.0 0.001156 325.59637 937.20172 701.0 0.001427 324.53314 809.20978 531.0 0.001883 323.46985 579.31348 404.0 0.002475 322.40662 426.31653 371.0 0.002695 321.34332 373.58243 351.0 0.002849 320.28009 364.82339 332.0 0.003012 319.21680 357.14267 339.0 0.002950 318.15356 342.26648 333.0 0.003003 317.09027 329.23972 359.0 0.002786 317.53030 320.02692 306.0 0.003268 318.54300 319.45123 337.0 0.002967 319.55563 320.05569 377.0 0.002653 320.56830 320.95911 300.0 0.003333 321.58093 321.89761 366.0 0.002732 322.59363 322.86771 330.0 0.003030 323.60626 323.69235 334.0 0.002994 324.61896 324.77438 333.0 0.003003 325.63159 326.03183 338.0 0.002959 326.64426 327.79477 356.0 0.002809 327.65689 330.41000 337.0 0.002967 328.66959 333.45099 353.0 0.002833 329.68222 335.33667 349.0 0.002865 330.69489 335.03488 362.0 0.002762 331.70752 342.79138 355.0 0.002817 332.72021 344.74329 355.0 0.002817 333.73285 348.68195 338.0 0.002959 334.74551 355.84814 396.0 0.002525 335.75815 374.28967 474.0 0.002110 336.77084 436.72485 613.0 0.001631 337.78348 621.58087 1032.0 0.000969 338.79617 1002.14258 1546.0 0.000647 339.80878 1459.02612 1627.0 0.000615 340.82147 1622.64673 1299.0 0.000770 341.83417 1296.46326 833.0 0.001200 342.84680 821.87433 504.0 0.001984 343.85947 521.37878 427.0 0.002342 344.87210 410.52155 378.0 0.002646 345.88480 392.06635 354.0 0.002825 346.89743 406.72427 387.0 0.002584 347.91010 428.18350 400.0 0.002500 348.92273 430.81439 400.0 0.002500 349.93542 401.26251 354.0 0.002825 350.94806 380.07266 414.0 0.002415 351.96072 377.39844 415.0 0.002410 352.97336 395.73251 376.0 0.002660 353.98605 429.96167 447.0 0.002237 354.99869 463.46616 490.0 0.002041 356.01138 477.41946 498.0 0.002008 357.02402 466.71399 495.0 0.002020 358.03668 442.05573 491.0 0.002037 359.04932 438.40900 482.0 0.002075 360.06201 477.14587 520.0 0.001923 361.07465 533.19696 497.0 0.002012 362.08731 545.78088 462.0 0.002165 363.09995 493.60342 410.0 0.002439 364.11264 427.84103 379.0 0.002639 365.12527 388.81366 407.0 0.002457 366.13794 374.18134 388.0 0.002577 367.15063 372.67447 386.0 0.002591 368.16327 372.82996 380.0 0.002632 369.17596 373.86191 389.0 0.002571 370.18860 375.65610 406.0 0.002463 371.20126 378.46042 396.0 0.002525 372.21390 390.66745 449.0 0.002227 373.22659 424.13190 485.0 0.002062 374.17493 490.26108 525.0 0.001905 375.00113 568.31769 559.0 0.001789 375.82730 596.94843 641.0 0.001560 376.65350 544.10101 596.0 0.001678 377.47968 478.99637 617.0 0.001621 378.30588 446.09891 520.0 0.001923 379.13205 434.03033 525.0 0.001905 379.95825 441.95160 526.0 0.001901 380.78442 466.54358 546.0 0.001832 381.61063 539.53027 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0.001661 516.45941 613.92603 592.0 0.001689 517.35590 620.14459 628.0 0.001592 518.25232 625.87225 594.0 0.001684 519.14886 630.99054 622.0 0.001608 520.04541 635.30731 620.0 0.001613 520.94189 638.64685 656.0 0.001524 521.83832 640.79791 605.0 0.001653 522.73486 641.85992 673.0 0.001486 523.63135 641.77344 643.0 0.001555 524.52789 640.64575 669.0 0.001495 525.42432 638.64789 694.0 0.001441 526.32086 635.99060 634.0 0.001577 527.21735 632.89667 648.0 0.001543 528.11389 631.29767 607.0 0.001647 529.01031 628.06396 642.0 0.001558 529.90686 625.01038 599.0 0.001669 530.80334 622.22217 630.0 0.001587 531.69989 619.94904 628.0 0.001592 532.59631 618.30078 629.0 0.001590 533.49286 617.29248 645.0 0.001550 534.38934 617.22040 619.0 0.001616 535.28589 617.58374 604.0 0.001656 536.18231 618.59058 606.0 0.001650 537.07880 620.11609 565.0 0.001770 537.97534 622.10626 558.0 0.001792 538.87189 624.45428 613.0 0.001631 539.76837 627.07343 566.0 0.001767 540.66479 629.85773 588.0 0.001701 541.56134 632.71741 594.0 0.001684 542.45782 635.57941 624.0 0.001603 543.35437 638.39514 622.0 0.001608 544.25079 641.15009 640.0 0.001563 545.14734 644.07758 658.0 0.001520 546.04382 646.71112 607.0 0.001647 546.94037 649.52808 617.0 0.001621 547.83679 652.74878 651.0 0.001536 548.73334 656.42578 612.0 0.001634 549.62982 660.72601 674.0 0.001484 550.52637 665.83801 682.0 0.001466 551.42279 671.79095 647.0 0.001546 552.31934 678.75043 718.0 0.001393 552.20703 685.71692 749.0 0.001335 551.97852 693.53290 683.0 0.001464 551.74994 702.19629 726.0 0.001377 551.52136 710.85156 724.0 0.001381 551.29285 720.68536 710.0 0.001408 551.06427 730.45001 699.0 0.001431 550.83569 739.85004 749.0 0.001335 550.60712 748.45038 780.0 0.001282 550.37860 755.76147 815.0 0.001227 550.15002 762.81757 752.0 0.001330 549.92145 766.60767 823.0 0.001215 549.69293 768.17175 832.0 0.001202 549.46436 767.48639 797.0 0.001255 549.23578 764.70612 785.0 0.001274 549.00720 760.77002 748.0 0.001337 548.77869 755.32306 762.0 0.001312 548.55011 747.74146 740.0 0.001351 548.32153 739.19983 769.0 0.001300 548.09296 730.01849 669.0 0.001495 547.86444 720.48547 727.0 0.001376 547.63586 710.95026 712.0 0.001404 547.40729 701.42590 725.0 0.001379 547.17877 692.18384 695.0 0.001439 546.95020 683.43085 710.0 0.001408 546.72162 675.39441 675.0 0.001481 546.49310 667.82489 717.0 0.001395 546.26453 661.01385 661.0 0.001513 546.03595 655.64587 683.0 0.001464 545.80743 650.51111 675.0 0.001481 545.57886 646.46936 678.0 0.001475 545.35028 643.65466 718.0 0.001393 545.12177 641.97559 679.0 0.001473 544.89319 641.51874 645.0 0.001550 544.66461 642.26129 641.0 0.001560 544.43604 644.51593 653.0 0.001531 544.20746 648.25427 687.0 0.001456 543.97894 653.52014 688.0 0.001453 543.75037 660.55927 660.0 0.001515 543.52179 669.39429 704.0 0.001420 543.29327 680.17480 707.0 0.001414 543.06470 692.75598 717.0 0.001395 542.83612 707.21381 718.0 0.001393 542.60760 723.45129 734.0 0.001362 542.37903 741.35168 774.0 0.001292 542.15045 760.65051 794.0 0.001259 541.92194 781.07849 813.0 0.001230 541.69336 802.27191 821.0 0.001218 541.46478 823.78015 880.0 0.001136 541.23627 844.31573 851.0 0.001175 541.00769 864.15112 918.0 0.001089 540.77911 883.62946 872.0 0.001147 540.55054 901.30560 945.0 0.001058 540.32202 916.76257 943.0 0.001060 540.09344 929.38422 940.0 0.001064 539.86487 938.90717 927.0 0.001079 539.63629 945.08881 954.0 0.001048 539.28680 947.68237 943.0 0.001060 538.82446 946.68829 918.0 0.001089 538.36206 942.33380 919.0 0.001088 537.89972 934.84692 844.0 0.001185 537.43732 924.75110 888.0 0.001126 536.97498 912.25519 899.0 0.001112 536.51257 897.54248 852.0 0.001174 536.05023 881.30768 813.0 0.001230 535.58783 863.93646 773.0 0.001294 535.12549 845.55658 874.0 0.001144 534.66315 827.25592 811.0 0.001233 534.20074 808.48096 766.0 0.001305 533.73834 789.87506 765.0 0.001307 533.27606 771.55225 764.0 0.001309 532.81366 753.67151 747.0 0.001339 532.35126 736.37494 732.0 0.001366 531.88892 719.78278 697.0 0.001435 531.42657 703.99689 645.0 0.001550 530.96417 689.10138 679.0 0.001473 530.50183 675.16003 649.0 0.001541 530.03943 662.37079 663.0 0.001508 529.57709 650.27740 653.0 0.001531 529.11469 639.39856 641.0 0.001560 528.65234 629.53717 661.0 0.001513 528.18994 620.68188 600.0 0.001667 527.72760 612.78339 546.0 0.001832 527.26526 605.86530 611.0 0.001637 526.80286 599.75836 596.0 0.001678 526.34052 594.53967 516.0 0.001938 525.87811 590.13446 578.0 0.001730 525.41577 586.49890 585.0 0.001709 524.95337 583.59418 583.0 0.001715 524.49103 581.38123 544.0 0.001838 524.02863 581.21606 567.0 0.001764 523.56628 580.27863 579.0 0.001727 523.10394 579.95483 619.0 0.001616 522.64154 580.32336 551.0 0.001815 522.17914 581.11188 556.0 0.001799 521.71686 582.38916 551.0 0.001815 521.25446 583.66272 580.0 0.001724 520.79205 585.25165 541.0 0.001848 520.32971 587.81769 586.0 0.001706 519.86737 590.75781 593.0 0.001686 519.40497 593.98651 563.0 0.001776 518.94263 596.62445 568.0 0.001761 518.48022 599.45905 588.0 0.001701 518.01788 603.29803 623.0 0.001605 517.55554 607.18878 617.0 0.001621 517.09314 611.06470 607.0 0.001647 516.63074 614.85760 670.0 0.001493 516.16840 618.32526 664.0 0.001506 515.70605 622.22321 623.0 0.001605 515.24365 625.86237 603.0 0.001658 514.78131 628.73895 636.0 0.001572 514.31891 631.11462 643.0 0.001555 513.85657 633.42651 668.0 0.001497 513.49231 635.52307 608.0 0.001645 513.74103 637.43091 662.0 0.001511 513.98975 639.74951 637.0 0.001570 514.23846 641.97772 677.0 0.001477 514.48718 644.21558 654.0 0.001529 514.73590 646.57001 657.0 0.001522 514.98462 649.16138 660.0 0.001515 515.23328 652.08008 711.0 0.001406 515.48199 655.43134 663.0 0.001508 515.73071 659.26898 645.0 0.001550 515.97943 663.72443 668.0 0.001497 516.22809 668.81580 712.0 0.001404 516.47681 674.47522 680.0 0.001471 516.72552 680.64984 685.0 0.001460 516.97424 687.46722 678.0 0.001475 517.22296 694.78674 687.0 0.001456 517.47168 702.46240 734.0 0.001362 517.72040 710.38757 710.0 0.001408 517.96906 718.40240 707.0 0.001414 518.21777 726.36969 724.0 0.001381 518.46649 734.09119 797.0 0.001255 518.71521 741.36926 801.0 0.001248 518.96393 748.00934 723.0 0.001383 519.21265 753.86511 781.0 0.001280 519.46130 758.69812 803.0 0.001245 519.71002 762.41718 818.0 0.001222 519.95874 765.00995 765.0 0.001307 520.20746 766.29932 747.0 0.001339 520.45612 766.36969 754.0 0.001326 520.70483 765.27979 811.0 0.001233 520.95355 763.14185 766.0 0.001305 521.20227 760.03912 791.0 0.001264 521.45099 756.07092 766.0 0.001305 521.69971 751.46478 754.0 0.001326 521.94843 746.32416 766.0 0.001305 522.19714 740.76123 748.0 0.001337 522.44580 734.88507 765.0 0.001307 522.69452 728.69568 724.0 0.001381 522.94324 722.49475 727.0 0.001376 523.19196 716.13251 671.0 0.001490 523.44061 709.68500 706.0 0.001416 523.68933 703.16083 709.0 0.001410 523.93805 696.55670 636.0 0.001572 524.18677 689.86444 700.0 0.001429 524.43549 683.07794 648.0 0.001543 524.68420 675.99969 691.0 0.001447 524.93292 668.84711 663.0 0.001508 525.18158 661.84845 623.0 0.001605 525.43030 654.88507 686.0 0.001458 525.67902 647.91064 636.0 0.001572 525.92773 640.96179 635.0 0.001575 526.17645 633.87054 632.0 0.001582 526.42517 627.30902 652.0 0.001534 526.67383 620.90936 612.0 0.001634 526.92255 614.77740 663.0 0.001508 527.17126 608.95044 611.0 0.001637 527.41998 603.46350 646.0 0.001548 527.48346 598.16046 549.0 0.001821 527.48804 593.19043 579.0 0.001727 527.49268 588.62543 579.0 0.001727 527.49725 584.52246 585.0 0.001709 527.50183 580.60736 557.0 0.001795 527.50641 577.28040 602.0 0.001661 527.51105 574.34283 569.0 0.001757 527.51563 571.77521 574.0 0.001742 527.52020 569.54321 567.0 0.001764 527.52484 567.68610 546.0 0.001832 527.52942 566.02301 618.0 0.001618 527.53400 564.67181 545.0 0.001835 527.53857 563.54761 578.0 0.001730 527.54321 562.62354 546.0 0.001832 527.54779 561.86945 569.0 0.001757 527.55237 561.25714 542.0 0.001845 527.55701 560.05359 517.0 0.001934 527.56158 558.93488 579.0 0.001727 527.56616 558.65399 516.0 0.001938 527.57074 558.40265 617.0 0.001621 527.57538 558.10767 598.0 0.001672 527.57996 557.92688 545.0 0.001835 527.58453 557.66278 570.0 0.001754 527.58911 557.30219 540.0 0.001852 527.59375 557.11975 552.0 0.001812 527.59833 556.92578 510.0 0.001961 527.60291 556.72101 500.0 0.002000 527.60754 556.48737 528.0 0.001894 527.61212 556.26495 543.0 0.001842 527.61670 556.05780 525.0 0.001905 527.62128 555.86310 518.0 0.001931 527.62592 555.79773 532.0 0.001880 527.63049 555.65472 599.0 0.001669 527.63507 555.54700 531.0 0.001883 527.63965 555.48114 544.0 0.001838 527.64429 555.46442 558.0 0.001792 527.64886 555.49890 512.0 0.001953 527.65344 555.58887 545.0 0.001835 527.65808 555.73669 516.0 0.001938 527.66266 556.13647 528.0 0.001894 527.66724 557.19574 563.0 0.001776 527.67181 557.54260 576.0 0.001736 527.67645 557.95099 556.0 0.001799 527.68103 558.42804 579.0 0.001727 527.68561 558.90039 547.0 0.001828 527.69025 559.39465 556.0 0.001799 527.69482 559.48755 588.0 0.001701 527.69940 560.13641 555.0 0.001802 527.70398 560.62720 549.0 0.001821 527.70862 561.12488 557.0 0.001795 527.71320 561.54272 551.0 0.001815 527.71777 561.93231 598.0 0.001672 527.72235 562.26160 565.0 0.001770 527.72699 562.51746 572.0 0.001748 527.73157 562.69812 555.0 0.001802 527.73615 562.80328 545.0 0.001835 527.48065 562.56622 582.0 0.001718 526.79962 561.84216 577.0 0.001733 526.11859 561.06042 502.0 0.001992 525.43762 560.22876 545.0 0.001835 524.75671 559.36053 571.0 0.001751 524.07568 558.46674 574.0 0.001742 523.39471 557.52759 598.0 0.001672 522.71368 556.64886 601.0 0.001664 522.03265 555.80109 580.0 0.001724 521.35168 555.84363 581.0 0.001721 520.67065 555.11761 646.0 0.001548 519.98962 554.52484 575.0 0.001739 519.30865 554.05438 551.0 0.001815 518.62775 553.73065 587.0 0.001704 517.94672 553.58594 554.0 0.001805 517.26575 553.62653 557.0 0.001795 516.58472 553.93036 535.0 0.001869 515.90369 554.42859 560.0 0.001786 515.22272 555.14825 561.0 0.001783 514.54169 556.18707 558.0 0.001792 513.86066 557.52069 520.0 0.001923 513.17981 559.09027 560.0 0.001786 512.49872 561.08063 561.0 0.001783 511.81772 563.41650 603.0 0.001658 511.13672 566.04932 579.0 0.001727 510.45569 568.97455 630.0 0.001587 509.77469 572.26373 548.0 0.001825 509.09369 575.87067 592.0 0.001689 508.41266 579.78259 587.0 0.001704 507.73178 583.98041 573.0 0.001745 507.05078 588.44061 590.0 0.001695 506.36975 593.13477 605.0 0.001653 505.68875 597.98383 604.0 0.001656 505.00775 603.03796 602.0 0.001661 504.32672 608.22046 554.0 0.001805 503.64572 613.47986 666.0 0.001502 502.96472 618.76740 649.0 0.001541 502.28369 624.03259 630.0 0.001587 501.60281 629.22290 680.0 0.001471 500.92181 634.28400 650.0 0.001538 500.24081 639.15344 649.0 0.001541 499.55978 643.79614 670.0 0.001493 498.87878 648.16339 656.0 0.001524 498.19778 652.18896 626.0 0.001597 497.51675 655.96899 642.0 0.001558 496.83575 659.35059 656.0 0.001524 496.15488 662.16278 638.0 0.001567 495.47385 664.51917 643.0 0.001555 494.79285 666.40839 644.0 0.001553 494.11185 667.82837 696.0 0.001437 493.43082 668.78473 661.0 0.001513 492.74982 669.29034 638.0 0.001567 492.06882 669.36554 659.0 0.001517 491.38779 669.03607 716.0 0.001397 490.70691 668.33301 643.0 0.001555 490.02591 667.23285 652.0 0.001534 489.34500 665.86871 670.0 . . . _pd_meas_number_of_points 1700 _pd_proc_number_of_points 1700 loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_phase_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 0 2 1 o 0.641 0.610 180.00 8.32821 1.47 1 0 2 1 o 1.122 0.223 180.00 4.54739 1.55 0 0 4 1 o 21.132 25.802 0.00 4.16410 12.24 1 1 1 1 o 6.648 6.745 0.00 3.73954 12.47 1 1 2 1 o 0.197 0.728 180.00 3.48530 0.32 1 1 1 3 o 8.405 1.279 0.00 3.34016 0.58 1 0 4 1 o 8.264 4.635 0.00 3.30388 6.08 1 1 1 2 o 11.826 9.129 0.00 3.23656 2.49 1 1 3 1 o 43.344 42.197 0.00 3.15684 58.41 2 0 0 3 o 1.105 1.264 0.00 2.89267 0.04 1 1 4 1 o 0.563 0.085 0.00 2.82193 0.61 2 0 0 2 o 1.135 1.005 0.00 2.80295 0.14 0 0 6 1 o 48.404 49.404 0.00 2.77607 12.72 2 0 0 1 o 21.016 23.487 0.00 2.71398 5.29 0 2 0 1 o 21.228 23.858 0.00 2.71307 5.34 0 2 1 1 o 2.027 1.307 180.00 2.67778 0.99 2 0 2 1 o 0.735 0.125 0.00 2.58042 0.34 0 2 2 1 o 0.667 0.118 0.00 2.57964 0.30 1 1 5 1 o 30.122 29.222 180.00 2.51565 26.21 1 0 6 1 o 2.121 3.393 0.00 2.47158 0.89 0 2 3 1 o 3.120 3.124 180.00 2.43761 1.28 2 1 0 1 o 4.646 3.825 180.00 2.42729 1.89 2 1 1 1 o 0.692 0.701 0.00 2.40192 0.55 1 2 1 1 o 3.871 3.943 0.00 2.40145 3.08 2 1 2 1 o 5.007 3.789 180.00 2.33034 3.77 1 2 2 1 o 2.937 2.191 180.00 2.32990 2.21 2 0 4 1 o 127.906 124.914 180.00 2.27369 45.95 0 2 4 1 o 120.388 117.990 180.00 2.27316 43.23 1 1 6 1 o 0.806 1.397 0.00 2.24924 0.57 2 1 3 1 o 0.341 0.902 180.00 2.22404 0.24 1 2 3 1 o 1.581 4.222 0.00 2.22367 1.09 0 2 5 1 o 0.023 0.111 180.00 2.10367 0.01 2 1 4 1 o 1.192 2.034 180.00 2.09703 0.74 1 2 4 1 o 0.153 0.251 180.00 2.09672 0.09 0 0 8 1 o 87.329 80.072 0.00 2.08205 13.30 2 2 0 3 o 115.075 94.627 0.00 2.04542 4.70 1 1 7 1 o 10.048 7.947 0.00 2.02228 5.80 2 2 0 2 o 30.644 27.466 0.00 1.98198 3.80 2 1 5 1 o 1.488 0.871 180.00 1.96177 0.81 1 2 5 1 o 6.577 3.875 0.00 1.96151 3.59 1 0 8 1 o 4.806 4.736 0.00 1.94395 1.29 2 0 6 1 o 81.149 80.479 0.00 1.94065 21.71 0 2 6 1 o 87.576 86.854 0.00 1.94032 23.43 2 2 0 1 o 381.571 381.741 0.00 1.91875 100.00 2 2 1 1 o 0.235 0.235 180.00 1.90615 0.12 2 2 2 1 o 4.954 5.155 180.00 1.86977 2.48 1 1 8 1 o 0.196 0.520 0.00 1.83005 0.09 2 1 6 1 o 0.830 2.664 180.00 1.82730 0.40 1 2 6 1 o 0.424 1.361 180.00 1.82709 0.20 2 2 3 1 o 0.429 0.791 180.00 1.81351 0.20 0 2 7 1 o 0.740 0.443 0.00 1.78893 0.17 3 0 2 1 o 1.453 10.502 180.00 1.76808 0.33 2 2 4 1 o 24.607 21.584 0.00 1.74265 10.84 3 1 1 3 o 1.295 1.164 0.00 1.74434 0.08 3 1 1 1 o 11.213 9.267 0.00 1.70737 4.76 1 3 1 1 o 7.650 6.406 0.00 1.70692 3.25 2 1 7 1 o 3.688 3.317 0.00 1.69920 1.55 1 2 7 1 o 2.600 2.338 0.00 1.69903 1.09 3 1 2 1 o 1.436 1.390 180.00 1.68108 0.59 1 3 2 1 o 6.317 6.116 180.00 1.68065 2.61 3 1 1 2 o 14.816 13.389 0.00 1.69024 2.76 1 1 9 1 o 129.539 123.981 0.00 1.66698 52.74 0 0 10 1 o 3.764 3.620 0.00 1.66564 0.38 2 2 2 3 o 1.213 1.150 0.00 1.67008 0.02 2 2 5 1 o 1.656 1.623 0.00 1.66267 0.67 3 0 4 1 o 0.816 0.827 0.00 1.65944 0.16 2 0 8 1 o 33.983 36.244 180.00 1.65194 6.81 0 2 8 1 o 37.056 39.487 180.00 1.65173 7.42 3 1 3 1 o 52.918 48.248 0.00 1.63984 20.94 1 3 3 1 o 62.520 56.894 0.00 1.63944 24.72 2 2 2 2 o 3.283 1.661 0.00 1.61828 0.19 1 0 10 1 o 5.976 6.887 0.00 1.59236 1.12 3 1 4 1 o 0.445 0.521 180.00 1.58689 0.17 1 3 4 1 o 0.021 0.025 180.00 1.58653 0.01 2 1 8 1 o 1.476 1.602 180.00 1.58032 0.55 1 2 8 1 o 5.132 5.560 180.00 1.58019 1.90 2 2 6 1 o 25.829 27.338 0.00 1.57842 9.56 0 2 9 1 o 3.184 3.559 180.00 1.52888 0.56 1 1 10 1 o 0.015 0.017 0.00 1.52792 0.01 3 1 5 1 o 9.999 11.550 180.00 1.52579 3.49 1 3 5 1 o 9.345 10.781 180.00 1.52547 3.26 3 0 6 1 o 0.585 0.488 180.00 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180.00 1.18542 0.79 0 4 7 1 o 10.798 11.545 0.00 1.17848 1.26 4 2 2 3 o 65.406 78.353 0.00 1.18093 2.12 3 2 9 1 o 1.594 1.409 180.00 1.16779 0.37 2 3 9 1 o 0.002 0.002 180.00 1.16770 0.00 4 2 4 1 o 54.045 49.231 180.00 1.16517 12.44 2 4 4 1 o 46.393 42.269 180.00 1.16495 10.67 1 0 14 1 o 4.489 3.950 0.00 1.16215 0.51 3 3 6 1 o 4.020 3.504 0.00 1.16177 0.92 0 2 13 1 o 1.139 0.917 180.00 1.15857 0.13 4 1 7 1 o 16.646 13.896 0.00 1.15191 3.77 1 4 7 1 o 5.367 4.505 180.00 1.15165 1.22 4 2 5 1 o 0.011 0.010 180.00 1.14033 0.00 2 4 5 1 o 0.251 0.236 180.00 1.14013 0.06 4 2 2 2 o 22.630 20.954 0.00 1.14430 2.27 4 0 8 1 o 40.763 38.668 0.00 1.13685 4.54 0 4 8 1 o 25.570 24.268 0.00 1.13658 2.85 1 1 14 1 o 0.925 0.878 0.00 1.13638 0.21 3 1 11 1 o 5.835 5.555 180.00 1.13551 1.30 1 3 11 1 o 6.834 6.509 180.00 1.13537 1.52 2 1 13 1 o 1.222 1.182 0.00 1.13309 0.27 1 2 13 1 o 0.635 0.615 0.00 1.13304 0.14 3 3 7 1 o 0.936 1.029 0.00 1.12668 0.21 2 2 12 1 o 95.906 108.145 0.00 1.12462 21.08 3 2 10 1 o 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14.009 15.003 0.00 1.07885 0.44 4 1 9 1 o 0.776 0.885 180.00 1.07274 0.16 1 4 9 1 o 3.091 3.521 180.00 1.07253 0.64 2 1 14 1 o 0.258 0.279 180.00 1.06831 0.05 1 2 14 1 o 2.338 2.519 180.00 1.06827 0.48 3 2 11 1 o 0.231 0.246 180.00 1.06754 0.05 2 3 11 1 o 0.088 0.093 180.00 1.06747 0.02 1 1 15 1 o 38.328 39.978 0.00 1.06667 7.91 2 2 13 1 o 2.241 2.282 0.00 1.06554 0.46 4 3 3 1 o 1.669 1.691 180.00 1.06529 0.34 3 4 3 1 o 3.099 3.133 0.00 1.06520 0.64 5 1 1 1 o 1.166 1.118 0.00 1.06233 0.24 1 5 1 1 o 0.009 0.008 0.00 1.06200 0.00 5 1 2 1 o 0.014 0.014 180.00 1.05591 0.00 1 5 2 1 o 5.710 5.791 180.00 1.05558 1.17 3 3 9 1 o 54.016 54.813 0.00 1.05228 10.99 4 0 10 1 o 0.117 0.118 180.00 1.05205 0.01 0 4 10 1 o 0.666 0.673 180.00 1.05184 0.07 5 0 4 1 o 9.297 9.247 0.00 1.05048 0.94 4 3 4 1 o 0.333 0.331 180.00 1.05036 0.07 3 4 4 1 o 1.707 1.693 0.00 1.05027 0.35 4 2 8 1 o 24.706 23.959 180.00 1.04852 5.01 2 4 8 1 o 30.940 29.960 180.00 1.04836 6.27 5 1 3 1 o 23.518 22.250 0.00 1.04546 4.75 1 5 3 1 o 39.423 37.276 0.00 1.04514 7.97 0 0 16 1 o 102.670 99.151 0.00 1.04103 5.17 4 1 10 1 o 1.927 2.298 0.00 1.03281 0.38 1 4 10 1 o 0.818 0.981 0.00 1.03263 0.16 4 3 5 1 o 3.295 4.012 180.00 1.03206 0.66 3 4 5 1 o 3.338 4.074 0.00 1.03197 0.67 5 1 4 1 o 0.415 0.514 0.00 1.03133 0.08 1 5 4 1 o 0.050 0.062 0.00 1.03103 0.01 0 2 15 1 o 0.114 0.146 180.00 1.02768 0.01 3 1 13 1 o 0.592 0.755 0.00 1.02674 0.12 1 3 13 1 o 1.067 1.360 0.00 1.02665 0.21 1 0 16 1 o 9.575 12.347 0.00 1.02239 0.95 3 2 12 1 o 0.083 0.101 0.00 1.02043 0.02 2 3 12 1 o 0.174 0.212 0.00 1.02037 0.03 4 4 0 3 o 54.261 71.297 0.00 1.02271 0.74 5 1 5 1 o 8.785 8.089 180.00 1.01399 1.72 1 5 5 1 o 8.252 7.529 180.00 1.01370 1.62 4 2 9 1 o 0.910 0.864 180.00 1.01489 0.18 2 4 9 1 o 5.056 4.780 180.00 1.01475 0.99 3 3 10 1 o 0.009 0.008 0.00 1.01452 0.00 2 2 14 1 o 59.384 50.141 180.00 1.01114 11.63 5 0 6 1 o 0.129 0.109 0.00 1.01104 0.01 4 3 6 1 o 2.511 2.108 180.00 1.01093 0.49 3 4 6 1 o 0.119 0.100 180.00 1.01085 0.02 0 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17 1 o 0.273 0.278 180.00 0.90856 0.05 1 2 17 1 o 0.024 0.024 0.00 0.90854 0.00 5 3 4 1 o 0.099 0.101 180.00 0.90839 0.02 3 5 4 1 o 0.020 0.020 0.00 0.90825 0.00 3 3 13 1 o 0.393 0.391 0.00 0.90525 0.07 6 0 0 1 o 7.355 7.263 0.00 0.90466 0.34 0 6 0 1 o 11.426 11.251 0.00 0.90436 0.53 0 6 1 1 o 0.956 0.931 180.00 0.90303 0.09 3 0 16 1 o 0.012 0.012 0.00 0.90233 0.00 1 1 18 1 o 0.028 0.027 0.00 0.89957 0.01 6 0 2 1 o 17.177 16.673 0.00 0.89937 1.59 0 6 2 1 o 13.888 13.506 0.00 0.89907 1.28 5 1 10 1 o 1.336 1.319 0.00 0.89697 0.25 1 5 10 1 o 0.449 0.444 180.00 0.89677 0.08 5 3 5 1 o 0.161 0.160 180.00 0.89647 0.03 3 5 5 1 o 0.238 0.236 180.00 0.89634 0.04 4 0 14 1 o 42.600 42.151 180.00 0.89460 3.93 0 4 14 1 o 46.928 46.421 180.00 0.89447 4.33 3 2 15 1 o 0.131 0.130 180.00 0.89360 0.02 2 3 15 1 o 0.029 0.029 0.00 0.89356 0.01 0 6 3 1 o 2.431 2.412 180.00 0.89259 0.22 6 1 0 1 o 3.454 3.435 180.00 0.89234 0.32 6 1 1 1 o 4.646 4.725 0.00 0.89107 0.86 1 6 1 1 o 3.297 3.379 0.00 0.89078 0.61 3 1 16 1 o 0.737 0.771 180.00 0.89011 0.14 1 3 16 1 o 0.466 0.489 0.00 0.89004 0.09 4 4 7 1 o 2.882 3.054 0.00 0.88978 0.53 6 1 2 1 o 3.985 4.708 180.00 0.88726 0.74 1 6 2 1 o 0.159 0.190 180.00 0.88699 0.03 5 2 9 1 o 0.020 0.025 180.00 0.88515 0.00 2 5 9 1 o 1.016 1.251 180.00 0.88498 0.19 6 0 4 1 o 18.982 23.094 180.00 0.88404 1.76 0 6 4 1 o 13.355 16.134 180.00 0.88375 1.24 4 1 14 1 o 0.892 1.041 0.00 0.88268 0.17 6 2 0 2 o 12.949 15.947 0.00 0.88637 1.07 1 4 14 1 o 0.050 0.058 0.00 0.88256 0.01 5 3 6 1 o 0.019 0.022 0.00 0.88252 0.00 3 5 6 1 o 0.927 1.069 0.00 0.88239 0.17 4 3 11 1 o 5.642 6.460 180.00 0.88221 1.04 3 4 11 1 o 0.987 1.128 0.00 0.88215 0.18 4 2 13 1 o 0.083 0.091 180.00 0.88111 0.02 6 1 3 1 o 1.527 1.668 180.00 0.88104 0.28 2 4 13 1 o 0.765 0.834 180.00 0.88102 0.14 1 6 3 1 o 3.172 3.426 0.00 0.88076 0.59 5 3 3 3 o 0.687 0.798 0.00 0.88226 0.02 2 0 18 1 o 109.176 102.948 0.00 0.87585 10.13 0 2 18 1 o 109.531 103.225 0.00 0.87582 10.16 0 6 5 1 o 0.604 0.543 180.00 0.87277 0.06 2 2 17 1 o 0.982 0.880 0.00 0.87261 0.18 6 1 4 1 o 1.645 1.471 180.00 0.87253 0.31 1 6 4 1 o 0.232 0.207 0.00 0.87227 0.04 4 4 8 1 o 20.337 17.836 0.00 0.87132 3.78 3 3 14 1 o 2.194 1.920 0.00 0.87118 0.41 5 1 11 1 o 4.371 3.807 180.00 0.87084 0.81 1 5 11 1 o 6.958 6.044 180.00 0.87066 1.29 5 3 7 1 o 9.493 8.223 0.00 0.86684 1.77 6 2 2 3 o 0.892 0.789 0.00 0.87217 0.02 3 5 7 1 o 7.526 6.531 0.00 0.86672 1.40 2 1 18 1 o 0.086 0.078 180.00 0.86465 0.02 1 2 18 1 o 2.651 2.396 180.00 0.86463 0.50 5 2 10 1 o 4.008 3.810 0.00 0.86232 0.75 2 5 10 1 o 0.124 0.118 180.00 0.86216 0.02 6 1 5 1 o 4.197 4.020 180.00 0.86195 0.79 1 6 5 1 o 3.520 3.388 0.00 0.86170 0.66 6 0 6 1 o 79.491 78.613 0.00 0.86014 7.45 0 6 6 1 o 110.930 110.171 0.00 0.85988 10.40 0 4 15 1 o 4.941 4.952 0.00 0.85926 0.46 6 2 0 1 o 116.354 118.211 0.00 0.85821 10.92 2 6 0 1 o 116.439 118.611 0.00 0.85798 10.93 6 2 1 1 o 0.010 0.010 180.00 0.85707 0.00 2 6 1 1 o 0.000 0.000 0.00 0.85684 0.00 3 2 16 1 o 11.756 12.140 0.00 0.85622 2.21 2 3 16 1 o 0.007 0.007 180.00 0.85618 0.00 5 0 12 1 o 0.876 0.909 180.00 0.85512 0.08 4 3 12 1 o 0.046 0.048 180.00 0.85505 0.01 3 4 12 1 o 3.496 3.629 180.00 0.85500 0.66 1 1 19 1 o 14.165 14.733 0.00 0.85464 2.67 6 2 2 1 o 14.053 14.700 180.00 0.85369 2.65 2 6 2 1 o 21.717 22.756 180.00 0.85346 4.09 4 4 9 1 o 0.077 0.083 0.00 0.85174 0.01 5 3 3 2 o 7.154 7.435 0.00 0.85489 0.60 3 1 17 1 o 0.433 0.472 180.00 0.85091 0.08 1 3 17 1 o 1.189 1.296 180.00 0.85086 0.22 5 3 8 1 o 0.275 0.308 180.00 0.84975 0.05 3 5 8 1 o 0.001 0.001 0.00 0.84964 0.00 4 2 14 1 o 1.165 1.308 0.00 0.84960 0.22 6 1 6 1 o 3.189 3.586 180.00 0.84953 0.60 2 4 14 1 o 0.930 1.046 0.00 0.84952 0.18 1 6 6 1 o 0.014 0.016 0.00 0.84929 0.00 4 1 15 1 o 0.172 0.197 180.00 0.84879 0.03 1 4 15 1 o 0.346 0.397 180.00 0.84869 0.07 6 2 3 1 o 0.221 0.256 180.00 0.84813 0.04 2 6 3 1 o 1.097 1.277 180.00 0.84791 0.21 4 5 0 1 o 0.387 0.452 180.00 0.84753 0.04 0 6 7 1 o 1.336 1.558 0.00 0.84536 0.13 5 4 1 1 o 0.578 0.680 180.00 0.84650 0.11 5 1 12 1 o 1.103 1.270 0.00 0.84469 0.21 4 5 1 1 o 2.772 3.261 0.00 0.84644 0.53 1 5 12 1 o 0.746 0.856 180.00 0.84453 0.14 5 4 2 1 o 6.166 6.796 180.00 0.84324 1.18 4 5 2 1 o 0.328 0.361 0.00 0.84318 0.06 6 2 4 1 o 15.777 15.882 0.00 0.84054 3.02 2 6 4 1 o 16.387 16.403 0.00 0.84033 3.14 6 2 2 2 o 1.085 1.274 0.00 0.84512 0.09 5 2 11 1 o 0.152 0.149 0.00 0.83903 0.03 2 5 11 1 o 1.831 1.782 180.00 0.83889 0.35 3 3 15 1 o 25.019 24.239 0.00 0.83855 4.81 5 4 3 1 o 0.224 0.215 180.00 0.83789 0.04 4 5 3 1 o 0.029 0.028 180.00 0.83783 0.01 6 1 7 1 o 12.299 11.762 0.00 0.83552 2.38 1 6 7 1 o 2.108 2.016 0.00 0.83529 0.41 0 2 19 1 o 1.533 1.466 180.00 0.83419 0.15 2 2 18 1 o 3.918 3.746 0.00 0.83349 0.76 0 0 20 1 o 0.411 0.393 0.00 0.83282 0.02 5 3 9 1 o 53.940 51.509 0.00 0.83156 10.49 3 5 9 1 o 55.320 52.841 0.00 0.83145 10.76 4 4 10 1 o 2.726 2.604 180.00 0.83134 0.53 6 2 5 1 o 0.077 0.074 0.00 0.83107 0.02 2 6 5 1 o 1.378 1.317 0.00 0.83086 0.27 5 4 4 1 o 6.750 6.457 0.00 0.83056 1.32 4 5 4 1 o 0.383 0.366 0.00 0.83050 0.07 4 4 4 3 o 61.961 59.035 0.00 0.83504 0.55 6 0 8 1 o 15.001 14.362 180.00 0.82972 1.46 0 6 8 1 o 27.124 25.986 180.00 0.82949 2.65 4 3 13 1 o 1.636 1.574 0.00 0.82821 0.32 3 4 13 1 o 0.752 0.724 0.00 0.82816 0.15 2 1 19 1 o 0.279 0.269 0.00 0.82453 0.05 1 2 19 1 o 0.001 0.001 0.00 0.82451 0.00 4 0 16 1 o 67.869 65.707 0.00 0.82597 6.68 0 4 16 1 o 64.708 62.651 0.00 0.82587 6.37 3 0 18 1 o 5.125 4.953 180.00 0.82386 0.51 1 0 20 1 o 4.420 4.278 0.00 0.82319 0.44 5 4 5 1 o 0.013 0.013 0.00 0.82142 0.00 4 5 5 1 o 0.708 0.698 180.00 0.82137 0.14 3 2 17 1 o 0.047 0.046 180.00 0.82116 0.01 2 3 17 1 o 0.104 0.103 0.00 0.82113 0.02 6 1 8 1 o 1.156 1.174 180.00 0.82019 0.23 1 6 8 1 o 0.213 0.218 180.00 0.81997 0.04 6 2 6 1 o 0.720 0.738 0.00 0.81992 0.14 2 6 6 1 o 2.916 3.012 0.00 0.81972 0.58 4 2 15 1 o 0.001 0.001 0.00 0.81926 0.00 2 4 15 1 o 0.091 0.096 180.00 0.81918 0.02 5 1 13 1 o 0.655 0.706 0.00 0.81878 0.13 1 5 13 1 o 1.851 2.010 0.00 0.81863 0.37 4 1 16 1 o 0.005 0.006 0.00 0.81656 0.00 1 4 16 1 o 2.458 3.096 0.00 0.81647 0.50 5 2 12 1 o 4.390 5.919 180.00 0.81557 0.89 2 5 12 1 o 0.008 0.011 0.00 0.81544 0.00 3 1 18 1 o 1.267 1.815 180.00 0.81453 0.26 1 3 18 1 o 0.740 1.063 180.00 0.81448 0.15 1 1 20 1 o 0.014 0.020 0.00 0.81388 0.00 5 3 10 1 o 0.943 1.344 180.00 0.81254 0.19 0 6 9 1 o 3.101 4.419 180.00 0.81254 0.32 3 5 10 1 o 0.331 0.470 180.00 0.81244 0.07 5 4 6 1 o 0.094 0.116 180.00 0.81065 0.02 4 5 6 1 o 0.098 0.120 0.00 0.81060 0.02 4 4 11 1 o 0.338 0.407 180.00 0.81041 0.07 6 3 1 1 o 5.353 5.228 0.00 0.80815 1.11 3 6 1 1 o 2.019 1.946 180.00 0.80798 0.42 6 3 0 1 o 0.023 0.024 0.00 0.80910 0.00 3 3 16 1 o 2.478 2.292 0.00 0.80743 0.51 6 2 7 1 o 0.282 0.259 0.00 0.80730 0.06 2 6 7 1 o 5.356 4.849 0.00 0.80711 1.11 7 1 1 3 o 0.610 0.726 0.00 0.81011 0.02 5 5 1 3 o 0.610 0.726 0.00 0.81011 0.02 6 3 2 1 o 2.685 2.232 0.00 0.80531 0.56 3 6 2 1 o 2.583 2.138 180.00 0.80515 0.54 4 4 4 2 o 10.097 10.843 0.00 0.80914 0.31 6 1 9 1 o 3.719 3.041 180.00 0.80379 0.78 1 6 9 1 o 1.184 0.970 0.00 0.80358 0.25 5 0 14 1 o 0.148 0.125 180.00 0.80193 0.02 4 3 14 1 o 0.097 0.082 180.00 0.80187 0.02 3 4 14 1 o 0.280 0.238 180.00 0.80183 0.06 6 3 3 1 o 0.397 0.350 180.00 0.80064 0.08 3 6 3 1 o 1.558 1.382 180.00 0.80048 0.33 5 4 7 1 o 0.355 0.333 180.00 0.79845 0.08 4 5 7 1 o 9.170 8.615 0.00 0.79840 1.97 6 4 0 3 o 0.866 0.718 0.00 0.80228 0.03 2 2 19 1 o 0.105 0.101 0.00 0.79737 0.02 6 0 10 1 o 37.745 37.458 0.00 0.79497 4.12 0 6 10 1 o 35.686 35.468 0.00 0.79477 3.90 2 0 20 1 o 49.930 48.816 180.00 0.79618 5.42 0 2 20 1 o 51.013 49.891 180.00 0.79616 5.54 0 4 17 1 o 2.333 2.327 0.00 0.79428 0.26 6 3 4 1 o 1.413 1.411 0.00 0.79424 0.31 3 6 4 1 o 2.288 2.287 0.00 0.79409 0.50 _reflns_number_total 555 _reflns_limit_h_min 0 _reflns_limit_h_max 7 _reflns_limit_k_min 0 _reflns_limit_k_max 6 _reflns_limit_l_min 0 _reflns_limit_l_max 20 _reflns_d_resolution_high 0.794 _reflns_d_resolution_low 8.328 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