data_CE2ZR2O75_publ _pd_block_id 2009-05-07T22:58|CE2ZR2O75|SNA|Dhruva _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2009-05-07T22:58 _audit_author_name SNA _audit_update_record ; 2009-05-07T22:58 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 'Dr. S. N. Achary' _publ_contact_author_address # Address of author for correspondence ;Chemistry Division Bhabha Atomic Research Centre Mumbai 400085 India ; _publ_contact_author_email sachary@barc.gov.in _publ_contact_author_phone 0091-22-25592328 _publ_contact_author_fax 0091-22-25505151 loop_ _publ_author_name _publ_author_address 'Achary, S. N.' ;Chemistry Division Bhabha Atomic Research Centre Mumbai 400085 India ; 'Sali, S. K.' ;Fuel Chemistry Division Bhabha Atomic Research Centre Mumbai 400 085 India ; 'Kulkarni, N. K. ' ;Fuel Chemistry Division Bhabha Atomic Research Centre Mumbai 400 085 India ; 'Krishna, P. S. R.' ;Solid State Physics Division Bhabha Atomic Research Centre Mumbai 400 085 India ; 'Shinde, A. B. ' ;Solid State Physics Division Bhabha Atomic Research Centre Mumbai 400 085 India ; 'Tyagi, A. K. ' ;Chemistry Division Bhabha Atomic Research Centre Mumbai 400 085 India ; #============================================================================== # 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. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; The precursor for the Ce2Zr2O8 composition was prepared by gel combustion method from the corresponding metal nitrate using glycerol as fuel. The obtained powder was heated in air at 1073 K to remove the residual carbon and any other volatile material. The calcined powder was pressed into pellets of 10 mm diameter and than heated under flowing atmosphere of 8 % v/v hydrogen-argon gas mixture at 1673 K for 50 h, with intermittent grinding and pelletizing after each 24 h. This sample was used as precursor for the preparation of other compositions. In the preparation of batch of about 10 g of Ce2Zr2O7.5 and Ce2Zr2O8, optimized heating conditions were used. The formations of these phases were confirmed by comparing the weight of the product and oxidation data of theremogrvimetric studies as well as XRD data analyses. ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 4. 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 ATOMS62 _computing_publication_material GSAS _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 ? #============================================================================== # 5. 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 ? _pd_prep_pressure 1 _pd_prep_temperature 298 _pd_char_colour Gray # use ICDD colour descriptions _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 29 _refine_ls_goodness_of_fit_all 1.68 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 6. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common 'Cerium zirconate' _chemical_formula_moiety 'Ce2 Zr2 O7.5' _chemical_formula_structural 'Ce2 Zr2 O7.5' _chemical_formula_analytical 'Ce2 Zr2 O7.5' _chemical_melting_point ? _chemical_compound_source 'Synthetic' # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn 6.48 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 7. Phase information from GSAS _pd_phase_name "from F:/Ce2Zr2o7/Sali-2/75/gs/CE2ZR2O75.EXP" _cell_length_a 10.61007(23) _cell_length_b 10.61007 _cell_length_c 10.61007 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1194.41(8) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M "F -4 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 +y,-x,-z 5 -z,+y,-x 6 -x,-z,+y 7 -x,-y,+z 8 -z,+x,-y 9 -y,-z,+x 10 +x,-y,-z 11 +z,-x,-y 12 -y,+z,-x 13 -y,+x,-z 14 -z,-y,+x 15 +x,-z,-y 16 +x,+z,+y 17 +y,+x,+z 18 +z,+y,+x 19 +y,-z,-x 20 -y,-x,+z 21 +z,-y,-x 22 -x,+z,-y 23 -x,+y,-z 24 -z,-x,+y 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 +y,-x+1/2,-z+1/2 105 -z,+y+1/2,-x+1/2 106 -x,-z+1/2,+y+1/2 107 -x,-y+1/2,+z+1/2 108 -z,+x+1/2,-y+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 -y,+z+1/2,-x+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 +x,+z+1/2,+y+1/2 117 +y,+x+1/2,+z+1/2 118 +z,+y+1/2,+x+1/2 119 +y,-z+1/2,-x+1/2 120 -y,-x+1/2,+z+1/2 121 +z,-y+1/2,-x+1/2 122 -x,+z+1/2,-y+1/2 123 -x,+y+1/2,-z+1/2 124 -z,-x+1/2,+y+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 +y+1/2,-x,-z+1/2 205 -z+1/2,+y,-x+1/2 206 -x+1/2,-z,+y+1/2 207 -x+1/2,-y,+z+1/2 208 -z+1/2,+x,-y+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 -y+1/2,+z,-x+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 +x+1/2,+z,+y+1/2 217 +y+1/2,+x,+z+1/2 218 +z+1/2,+y,+x+1/2 219 +y+1/2,-z,-x+1/2 220 -y+1/2,-x,+z+1/2 221 +z+1/2,-y,-x+1/2 222 -x+1/2,+z,-y+1/2 223 -x+1/2,+y,-z+1/2 224 -z+1/2,-x,+y+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 +y+1/2,-x+1/2,-z 305 -z+1/2,+y+1/2,-x 306 -x+1/2,-z+1/2,+y 307 -x+1/2,-y+1/2,+z 308 -z+1/2,+x+1/2,-y 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 -y+1/2,+z+1/2,-x 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 +x+1/2,+z+1/2,+y 317 +y+1/2,+x+1/2,+z 318 +z+1/2,+y+1/2,+x 319 +y+1/2,-z+1/2,-x 320 -y+1/2,-x+1/2,+z 321 +z+1/2,-y+1/2,-x 322 -x+1/2,+z+1/2,-y 323 -x+1/2,+y+1/2,-z 324 -z+1/2,-x+1/2,+y # 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 Ce Ce1 0.12813(28) 0.12813(28) 0.12813(28) 1.0 Uiso 0.00573(34) 16 Zr Zr1 0.62894(22) 0.62894(22) 0.62894(22) 1.0 Uiso 0.00573(34) 16 O O1 0.28181(29) 0.0 0.0 1.0 Uiso 0.0091(4) 24 O O2 0.5074(6) 0.25 0.25 0.96431 Uiso 0.0091(4) 24 O O3 0.0 0.0 0.0 1.0 Uiso 0.0092(4) 4 O O4 0.5 0.5 0.5 0.50354 Uiso 0.0092(4) 4 O O5 0.25 0.25 0.25 0.9704 Uiso 0.0092(4) 4 O O6 0.75 0.75 0.75 0.764 Uiso 0.0092(4) 4 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Ce4 O15.02 Zr4" _chemical_formula_weight 1165.73 _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 Ce1 Ce1 3.845(9) . 4_555 N Ce1 Ce1 3.845(9) . 5_555 N Ce1 Ce1 3.845(9) . 6_555 N Ce1 Ce1 3.657(9) . 104_555 N Ce1 Ce1 3.657(9) . 205_555 N Ce1 Ce1 3.657(9) . 306_555 N Ce1 Zr1 3.75273(15) . 105_645 N Ce1 Zr1 3.75273(16) . 106_654 N Ce1 Zr1 3.75273(15) . 204_465 N Ce1 Zr1 3.75273(16) . 206_564 N Ce1 Zr1 3.75273(15) . 304_456 N Ce1 Zr1 3.75273(15) . 305_546 N Ce1 O1 2.5209(23) . 1_555 N Ce1 O1 2.5209(23) . 2_555 N Ce1 O1 2.5209(23) . 3_555 N Ce1 O2 2.326(4) . 104_555 N Ce1 O2 2.326(4) . 119_555 N Ce1 O2 2.326(4) . 222_555 N Ce1 O3 2.355(5) . 1_555 N Ce1 O5 2.240(5) . 1_555 N Zr1 Ce1 3.75273(15) . 105_655 N Zr1 Ce1 3.75273(16) . 106_655 N Zr1 Ce1 3.75273(15) . 204_565 N Zr1 Ce1 3.75273(16) . 206_565 N Zr1 Ce1 3.75273(15) . 304_556 N Zr1 Ce1 3.75273(15) . 305_556 N Zr1 O1 2.1541(27) . 106_655 N Zr1 O1 2.1541(27) . 204_565 N Zr1 O1 2.1541(27) . 305_556 N Zr1 O2 2.228(4) . 8_656 N Zr1 O2 2.228(4) . 9_665 N Zr1 O2 2.228(4) . 10_566 N Zr1 O4 2.370(4) . 1_555 N Zr1 O6 2.225(4) . 1_555 N O1 Ce1 2.5209(23) . 1_555 N O1 Ce1 2.5209(23) . 4_555 N O1 Zr1 2.1541(27) . 105_645 N O1 Zr1 2.1541(27) . 106_654 N O2 Ce1 2.326(4) . 205_555 N O2 Ce1 2.326(4) . 306_555 N O2 Zr1 2.228(4) . 4_566 N O2 Zr1 2.228(4) . 101_544 N O3 Ce1 2.355(5) . 1_555 N O3 Ce1 2.355(5) . 4_555 N O3 Ce1 2.355(5) . 5_555 N O3 Ce1 2.355(5) . 6_555 N O4 Zr1 2.370(4) . 1_555 N O4 Zr1 2.370(4) . 4_566 N O4 Zr1 2.370(4) . 5_656 N O4 Zr1 2.370(4) . 6_665 N O5 Ce1 2.240(5) . 1_555 N O5 Ce1 2.240(5) . 104_555 N O5 Ce1 2.240(5) . 205_555 N O5 Ce1 2.240(5) . 306_555 N O6 Zr1 2.225(4) . 1_555 N O6 Zr1 2.225(4) . 104_566 N O6 Zr1 2.225(4) . 205_656 N O6 Zr1 2.225(4) . 306_665 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 Ce1 O1 114.00(10) 1_555 . 2_555 N O1 Ce1 O1 114.00(10) 1_555 . 3_555 N O1 Ce1 O2 66.85(4) 1_555 . 104_555 N O1 Ce1 O2 66.85(4) 1_555 . 119_555 N O1 Ce1 O2 177.88(29) 1_555 . 222_555 N O1 Ce1 O3 75.57(13) 1_555 . 1_555 N O1 Ce1 O5 104.43(13) 1_555 . 1_555 N O1 Ce1 O1 114.00(10) 2_555 . 3_555 N O1 Ce1 O2 177.88(29) 2_555 . 104_555 N O1 Ce1 O2 66.85(4) 2_555 . 119_555 N O1 Ce1 O2 66.85(4) 2_555 . 222_555 N O1 Ce1 O3 75.57(13) 2_555 . 1_555 N O1 Ce1 O5 104.43(13) 2_555 . 1_555 N O1 Ce1 O2 66.85(4) 3_555 . 104_555 N O1 Ce1 O2 177.88(29) 3_555 . 119_555 N O1 Ce1 O2 66.85(4) 3_555 . 222_555 N O1 Ce1 O3 75.57(13) 3_555 . 1_555 N O1 Ce1 O5 104.43(13) 3_555 . 1_555 N O2 Ce1 O2 112.22(16) 104_555 . 119_555 N O2 Ce1 O2 112.22(16) 104_555 . 222_555 N O2 Ce1 O3 106.55(18) 104_555 . 1_555 N O2 Ce1 O5 73.45(18) 104_555 . 1_555 N O2 Ce1 O2 112.22(16) 119_555 . 222_555 N O2 Ce1 O3 106.55(18) 119_555 . 1_555 N O2 Ce1 O5 73.45(18) 119_555 . 1_555 N O2 Ce1 O3 106.55(18) 222_555 . 1_555 N O2 Ce1 O5 73.45(18) 222_555 . 1_555 N O3 Ce1 O5 179.972 1_555 . 1_555 N O1 Zr1 O1 98.92(13) 106_655 . 204_565 N O1 Zr1 O1 98.92(13) 106_655 . 305_556 N O1 Zr1 O2 75.23(7) 106_655 . 8_656 N O1 Zr1 O2 75.23(7) 106_655 . 9_665 N O1 Zr1 O2 170.71(25) 106_655 . 10_566 N O1 Zr1 O4 61.34(10) 106_655 . 1_555 N O1 Zr1 O6 118.66(10) 106_655 . 1_555 N O1 Zr1 O1 98.92(13) 204_565 . 305_556 N O1 Zr1 O2 170.71(25) 204_565 . 8_656 N O1 Zr1 O2 75.23(7) 204_565 . 9_665 N O1 Zr1 O2 75.23(7) 204_565 . 10_566 N O1 Zr1 O4 61.34(10) 204_565 . 1_555 N O1 Zr1 O6 118.66(10) 204_565 . 1_555 N O1 Zr1 O2 75.23(7) 305_556 . 8_656 N O1 Zr1 O2 170.71(25) 305_556 . 9_665 N O1 Zr1 O2 75.23(7) 305_556 . 10_566 N O1 Zr1 O4 61.34(10) 305_556 . 1_555 N O1 Zr1 O6 118.66(10) 305_556 . 1_555 N O2 Zr1 O2 109.58(16) 8_656 . 9_665 N O2 Zr1 O2 109.58(16) 8_656 . 10_566 N O2 Zr1 O4 109.37(16) 8_656 . 1_555 N O2 Zr1 O6 70.63(16) 8_656 . 1_555 N O2 Zr1 O2 109.58(16) 9_665 . 10_566 N O2 Zr1 O4 109.37(16) 9_665 . 1_555 N O2 Zr1 O6 70.63(16) 9_665 . 1_555 N O2 Zr1 O4 109.37(16) 10_566 . 1_555 N O2 Zr1 O6 70.63(16) 10_566 . 1_555 N O4 Zr1 O6 180.0 1_555 . 1_555 N Ce1 O1 Ce1 99.40(26) 1_555 . 4_555 N Ce1 O1 Zr1 106.52(6) 1_555 . 105_645 N Ce1 O1 Zr1 106.52(6) 1_555 . 106_654 N Ce1 O1 Zr1 106.52(6) 4_555 . 105_645 N Ce1 O1 Zr1 106.52(6) 4_555 . 106_654 N Zr1 O1 Zr1 127.84(21) 105_645 . 106_654 N Ce1 O2 Ce1 103.6(4) 205_555 . 306_555 N Ce1 O2 Zr1 110.97(8) 205_555 . 4_566 N Ce1 O2 Zr1 110.97(8) 205_555 . 101_544 N Ce1 O2 Zr1 110.97(8) 306_555 . 4_566 N Ce1 O2 Zr1 110.97(8) 306_555 . 101_544 N Zr1 O2 Zr1 109.26(33) 4_566 . 101_544 N Ce1 O3 Ce1 109.4712(8) 1_555 . 4_555 N Ce1 O3 Ce1 109.4712(8) 1_555 . 5_555 N Ce1 O3 Ce1 109.4712(16) 1_555 . 6_555 N Ce1 O3 Ce1 109.4712(16) 4_555 . 5_555 N Ce1 O3 Ce1 109.4712(8) 4_555 . 6_555 N Ce1 O3 Ce1 109.4712(8) 5_555 . 6_555 N Zr1 O4 Zr1 109.4712(8) 1_555 . 4_566 N Zr1 O4 Zr1 109.4712(8) 1_555 . 5_656 N Zr1 O4 Zr1 109.4712(16) 1_555 . 6_665 N Zr1 O4 Zr1 109.4712(16) 4_566 . 5_656 N Zr1 O4 Zr1 109.4712(8) 4_566 . 6_665 N Zr1 O4 Zr1 109.4712(8) 5_656 . 6_665 N Ce1 O5 Ce1 109.4712(8) 1_555 . 104_555 N Ce1 O5 Ce1 109.4712(8) 1_555 . 205_555 N Ce1 O5 Ce1 109.4712(16) 1_555 . 306_555 N Ce1 O5 Ce1 109.4712(16) 104_555 . 205_555 N Ce1 O5 Ce1 109.4712(8) 104_555 . 306_555 N Ce1 O5 Ce1 109.4712(8) 205_555 . 306_555 N Zr1 O6 Zr1 109.4712(8) 1_555 . 104_566 N Zr1 O6 Zr1 109.4712(8) 1_555 . 205_656 N Zr1 O6 Zr1 109.4712(16) 1_555 . 306_665 N Zr1 O6 Zr1 109.4712(16) 104_566 . 205_656 N Zr1 O6 Zr1 109.4712(8) 104_566 . 306_665 N Zr1 O6 Zr1 109.4712(8) 205_656 . 306_665 N # Powder diffraction data for histogram 1 #============================================================================== # 8. 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 ; Dhruva Reseach Reactor, Bhabha Atomic Research Centre ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 298 _diffrn_source Reactor _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type Diffractometer _diffrn_detector ? _diffrn_detector_type PSD # make or model of detector _pd_meas_scan_method Step # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source Ce+4 16.0 0.4840 International_Tables_Vol_C Zr+4 16.0 0.7160 International_Tables_Vol_C O 60.095 0.5805 International_Tables_Vol_C _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.249 _pd_proc_ls_prof_R_factor 0.0441 _pd_proc_ls_prof_wR_factor 0.0587 _pd_proc_ls_prof_wR_expected 0.0351 _refine_ls_R_Fsqd_factor 0.04246 _pd_proc_ls_background_function ; GSAS Background function number 1 with 16 terms. Shifted Chebyshev function of 1st kind 1: 552.461 2: 92.2619 3: -2.11361 4: 29.8823 5: -1.43423 6: -7.70385 7: -3.26890 8: -10.6446 9: -1.68967 10: 7.35041 11: 1.35018 12: 8.34477 13: -0.454113 14: -7.00338 15: 4.64243 16: 4.11088 ; _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 _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_profile_function ; 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) = 2095.600 #2(GV) = ******** #3(GW) = 510.357 #4(LX) = 0.000 #5(LY) = 30.821 #6(trns) = 0.000 #7(asym) = 0.2205 #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 0.0080 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.00800 _pd_proc_info_datetime 2009-05-07T22:58:23 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 6.0 _pd_meas_2theta_range_max 138.6 _pd_meas_2theta_range_inc 0.05 _pd_proc_2theta_range_min 6.0 _pd_proc_2theta_range_max 138.6 _pd_proc_2theta_range_inc 0.05 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 420.0 0.002381 432.89471 432.89465 431.0 0.002320 433.10117 433.10114 434.0 0.002304 433.31146 433.31137 428.0 0.002336 433.52545 433.52533 440.0 0.002273 433.74292 433.74283 456.0 0.002193 433.96387 433.96384 446.0 0.002242 434.18820 434.18811 418.0 0.002392 434.41565 434.41559 402.0 0.002488 434.64630 434.64624 413.0 0.002421 434.87988 434.87982 428.0 0.002336 435.11636 435.11627 456.0 0.002193 435.35568 435.35559 457.0 0.002188 435.59756 435.59747 423.0 0.002364 435.84201 435.84195 425.0 0.002353 436.08884 436.08871 451.0 0.002217 436.33804 436.33798 465.0 0.002151 436.58945 436.58932 458.0 0.002183 436.84299 436.84293 451.0 0.002217 437.09848 437.09836 454.0 0.002203 437.35577 437.35565 460.0 0.002174 437.61496 437.61487 452.0 0.002212 437.87573 437.87564 442.0 0.002262 438.13806 438.13800 459.0 0.002179 438.40189 438.40179 431.0 0.002320 438.66705 438.66696 402.0 0.002488 438.93344 438.93335 411.0 0.002433 439.20099 439.20087 414.0 0.002415 439.46942 439.46933 439.0 0.002278 439.73895 439.73886 458.0 0.002183 440.00928 440.00916 450.0 0.002222 440.28024 440.28018 438.0 0.002283 440.55200 440.55194 438.0 0.002283 440.82419 440.82407 453.0 0.002208 441.09680 441.09671 441.0 0.002268 441.36969 441.36960 406.0 0.002463 441.64291 441.64285 430.0 0.002326 441.91635 441.91626 432.0 0.002315 442.18976 442.18961 428.0 0.002336 442.46313 442.46301 444.0 0.002252 442.73633 442.73630 442.0 0.002262 443.00946 443.00937 453.0 0.002208 443.28226 443.28214 455.0 0.002198 443.55466 443.55453 450.0 0.002222 443.82663 443.82654 460.0 0.002174 444.09793 444.09787 441.0 0.002268 444.36874 444.36862 444.0 0.002252 444.63876 444.63867 448.0 0.002232 444.90802 444.90793 419.0 0.002387 445.17648 445.17642 445.0 0.002247 445.44403 445.44388 446.0 0.002242 445.71045 445.71036 449.0 0.002227 445.97586 445.97574 486.0 0.002058 446.24008 446.24002 450.0 0.002222 446.50305 446.50299 445.0 0.002247 446.76486 446.76483 467.0 0.002141 447.02527 447.02512 472.0 0.002119 447.28421 447.28415 484.0 0.002066 447.54166 447.54153 455.0 0.002198 447.79764 447.79755 429.0 0.002331 448.05197 448.05188 450.0 0.002222 448.30466 448.30453 479.0 0.002088 448.55557 448.55548 460.0 0.002174 448.80478 448.80469 424.0 0.002358 449.05215 449.05203 416.0 0.002404 449.29758 449.29752 435.0 0.002299 449.54114 449.54102 439.0 0.002278 449.78271 449.78259 431.0 0.002320 450.02225 450.02219 440.0 0.002273 450.25970 450.25958 459.0 0.002179 450.49509 450.49496 414.0 0.002415 450.72830 450.72818 416.0 0.002404 450.95920 450.95914 447.0 0.002237 451.18796 451.18793 430.0 0.002326 451.41437 451.41431 462.0 0.002165 451.63855 451.63846 481.0 0.002079 451.86032 451.86020 468.0 0.002137 452.07980 452.07968 466.0 0.002146 452.29675 452.29666 482.0 0.002075 452.51129 452.51120 465.0 0.002151 452.72336 452.72330 444.0 0.002252 452.93289 452.93277 441.0 0.002268 453.13989 453.13977 394.0 0.002538 453.34436 453.34427 430.0 0.002326 453.54620 453.54614 474.0 0.002110 453.74551 453.74539 445.0 0.002247 453.94217 453.94208 459.0 0.002179 454.13614 454.13605 465.0 0.002151 454.32755 454.32748 451.0 0.002217 454.51620 454.51611 442.0 0.002262 454.70221 454.70212 437.0 0.002288 454.88550 454.88544 452.0 0.002212 455.06610 455.06601 475.0 0.002105 455.24380 455.24377 482.0 0.002075 455.41901 455.41891 468.0 0.002137 455.59140 455.59134 466.0 0.002146 455.76102 457.10635 471.0 0.002123 455.92786 457.43445 462.0 0.002165 456.09198 457.81503 455.0 0.002198 456.25327 458.29803 482.0 0.002075 456.41187 458.98688 484.0 0.002066 456.56775 460.08273 457.0 0.002188 456.72070 461.95233 488.0 0.002049 456.87100 465.21411 503.0 0.001988 457.01849 470.82321 513.0 0.001949 457.16330 480.11377 548.0 0.001825 457.30530 494.73383 568.0 0.001761 457.44464 516.40790 565.0 0.001770 457.58115 546.49213 595.0 0.001681 457.71494 585.36902 650.0 0.001538 457.84607 631.82886 638.0 0.001567 457.97458 682.67175 661.0 0.001513 458.10025 732.75476 734.0 0.001362 458.22336 775.61487 788.0 0.001269 458.34372 804.65485 785.0 0.001274 458.46143 814.78851 796.0 0.001256 458.57654 804.11920 797.0 0.001255 458.68909 774.68610 747.0 0.001339 458.79898 731.66455 689.0 0.001451 458.90634 681.67432 642.0 0.001558 459.01117 631.14740 602.0 0.001661 459.11340 585.16077 561.0 0.001783 459.21313 546.83759 522.0 0.001916 459.31046 517.31824 489.0 0.002045 459.40527 496.17203 460.0 0.002174 459.49771 482.01865 439.0 0.002278 459.58768 473.12970 444.0 0.002252 459.67520 467.86584 444.0 0.002252 459.76047 464.90704 446.0 0.002242 459.84338 463.31198 470.0 0.002128 459.92401 462.47333 479.0 0.002088 460.00235 462.03214 452.0 0.002212 460.07852 461.79199 441.0 0.002268 460.15237 461.72449 480.0 0.002083 460.22418 460.30563 473.0 0.002114 460.29379 460.38782 454.0 0.002203 460.36127 460.47461 456.0 0.002193 460.42676 460.57239 463.0 0.002160 460.49008 460.69321 465.0 0.002151 460.55148 460.85873 479.0 0.002088 460.61093 461.10388 486.0 0.002058 460.66846 461.48010 452.0 0.002212 460.72403 462.05536 433.0 0.002309 460.77777 462.90753 441.0 0.002268 460.82968 464.10846 463.0 0.002160 460.87982 465.69925 485.0 0.002062 460.92831 467.66122 479.0 0.002088 460.97498 469.89136 453.0 0.002208 461.02005 472.19455 445.0 0.002247 461.06348 474.29938 481.0 0.002079 461.10550 475.90121 494.0 0.002024 461.14575 476.72955 489.0 0.002045 461.18454 476.63303 488.0 0.002049 461.22195 475.63867 472.0 0.002119 461.25800 473.94028 482.0 0.002075 461.29260 471.82623 490.0 0.002041 461.32593 469.59787 464.0 0.002155 461.35788 467.50784 459.0 0.002179 461.38873 465.72568 456.0 0.002193 461.41837 464.32825 448.0 0.002232 461.44678 463.31436 457.0 0.002188 461.47424 462.63135 472.0 0.002119 461.50043 462.20334 474.0 0.002110 461.52570 461.95435 466.0 0.002146 461.55005 461.82092 467.0 0.002141 461.57346 461.75647 473.0 0.002114 461.59604 461.73047 490.0 0.002041 461.61774 461.72455 494.0 0.002024 461.63861 461.72861 455.0 0.002198 461.65887 461.73743 473.0 0.002114 461.67834 461.67828 488.0 0.002049 461.69724 461.69714 453.0 0.002208 461.71542 461.71533 450.0 0.002222 461.73315 461.73315 462.0 0.002165 461.75034 461.75024 468.0 0.002137 461.76712 461.76700 463.0 0.002160 461.78351 461.78345 441.0 0.002268 461.79953 461.79941 444.0 0.002252 461.81516 461.81509 452.0 0.002212 461.83060 461.83051 439.0 0.002278 461.84583 461.84570 463.0 0.002160 461.86081 461.86069 473.0 0.002114 461.87564 461.87558 456.0 0.002193 461.89053 461.89041 454.0 0.002203 461.90521 461.90515 432.0 0.002315 461.91995 461.91992 443.0 0.002257 461.93481 461.93478 484.0 0.002066 461.94968 461.94958 468.0 0.002137 461.96487 461.96472 448.0 0.002232 461.98019 461.98007 456.0 0.002193 461.99564 461.99557 479.0 0.002088 462.01141 462.01132 483.0 0.002070 462.02762 462.02753 444.0 0.002252 462.04416 462.04401 421.0 0.002375 462.06107 462.06094 453.0 0.002208 462.07849 462.07840 447.0 0.002237 462.09641 462.09634 450.0 0.002222 462.11496 462.11490 470.0 0.002128 462.13400 462.13391 466.0 0.002146 462.15375 462.15366 475.0 0.002105 462.17413 462.17407 471.0 0.002123 462.19534 462.19522 449.0 0.002227 462.21732 462.21725 456.0 0.002193 462.24005 462.23993 470.0 0.002128 462.26367 462.26361 484.0 0.002066 462.28815 462.28809 490.0 0.002041 462.31369 462.31360 461.0 0.002169 462.34012 462.34003 450.0 0.002222 462.36765 462.36749 459.0 0.002179 462.39621 462.39612 456.0 0.002193 462.42587 462.42572 448.0 0.002232 462.45670 462.45660 454.0 0.002203 462.48862 462.48859 466.0 0.002146 462.52191 462.52182 461.0 0.002169 462.55643 462.55637 445.0 0.002247 462.59238 462.59225 458.0 0.002183 462.62949 462.62939 482.0 0.002075 462.66806 462.66797 458.0 0.002183 462.70804 462.70795 482.0 0.002075 462.74945 462.74936 500.0 0.002000 462.79245 462.79239 458.0 0.002183 462.83694 462.83685 467.0 0.002141 462.88303 462.88293 464.0 0.002155 462.93066 462.93057 449.0 0.002227 462.98001 462.97986 471.0 0.002123 463.03094 463.03085 476.0 0.002101 463.08356 463.08350 473.0 0.002114 463.13803 463.13794 474.0 0.002110 463.19424 463.19418 470.0 0.002128 463.25229 463.25220 483.0 0.002070 463.31219 463.31210 472.0 0.002119 463.37393 463.37384 437.0 0.002288 463.43750 463.43747 459.0 0.002179 463.50314 463.50302 447.0 0.002237 463.57062 463.57053 433.0 0.002309 463.64017 463.64008 478.0 0.002092 463.71176 463.71167 486.0 0.002058 463.78540 463.78534 483.0 0.002070 463.86108 463.86096 487.0 0.002053 463.93884 463.93875 476.0 0.002101 464.01889 464.01877 472.0 0.002119 464.10095 464.10086 461.0 0.002169 464.18530 464.18518 450.0 0.002222 464.27173 464.27164 477.0 0.002096 464.36050 464.36044 469.0 0.002132 464.45154 464.45148 464.0 0.002155 464.54486 464.62436 504.0 0.001984 464.64038 464.72937 501.0 0.001996 464.73840 464.83960 472.0 0.002119 464.83865 464.95694 451.0 0.002217 464.94141 465.08591 446.0 0.002242 465.04651 465.23486 440.0 0.002273 465.15402 465.41943 442.0 0.002262 465.26398 465.66534 452.0 0.002212 465.37637 466.01193 460.0 0.002174 465.49127 466.51300 470.0 0.002128 465.60864 467.23224 482.0 0.002075 465.72849 468.23105 486.0 0.002058 465.85095 469.54904 473.0 0.002114 465.97595 471.17798 472.0 0.002119 466.10349 473.04056 472.0 0.002119 466.23358 474.98093 453.0 0.002208 466.36624 476.77399 465.0 0.002151 466.50162 478.15967 483.0 0.002070 466.63953 478.90222 485.0 0.002062 466.78012 478.87265 490.0 0.002041 466.92334 478.10828 474.0 0.002110 467.06921 476.79465 469.0 0.002132 467.21780 475.18723 483.0 0.002070 467.36899 473.53665 451.0 0.002217 467.52295 472.04074 440.0 0.002273 467.67960 470.82162 461.0 0.002169 467.83893 469.92459 463.0 0.002160 468.00098 469.33395 449.0 0.002227 468.16580 468.99811 452.0 0.002212 468.33325 468.85239 470.0 0.002128 468.50357 468.83676 467.0 0.002141 468.67664 468.90332 469.0 0.002132 468.85236 469.01877 467.0 0.002141 469.03082 469.16238 455.0 0.002198 469.21216 469.32217 459.0 0.002179 469.39615 469.49155 456.0 0.002193 469.58295 469.66760 443.0 0.002257 469.77258 469.77249 443.0 0.002257 469.96490 469.96484 461.0 0.002169 470.16006 470.15994 457.0 0.002188 470.35800 470.35788 450.0 0.002222 470.55872 470.55856 494.0 0.002024 470.76215 470.76199 501.0 0.001996 470.96838 470.96826 485.0 0.002062 471.17746 471.17734 483.0 0.002070 471.38925 471.38916 464.0 0.002155 471.60373 471.60364 455.0 0.002198 471.82117 471.82111 462.0 0.002165 472.04123 472.04111 467.0 0.002141 472.26416 472.26401 463.0 0.002160 472.48978 472.48965 444.0 0.002252 472.71808 472.71796 433.0 0.002309 472.94925 472.94913 455.0 0.002198 473.18311 473.18295 471.0 0.002123 473.41965 473.41953 462.0 0.002165 473.65900 473.65891 450.0 0.002222 473.90106 473.90097 471.0 0.002123 474.14581 474.14566 478.0 0.002092 474.39325 474.39316 472.0 0.002119 474.64337 474.64325 478.0 0.002092 474.89627 474.89615 447.0 0.002237 475.15173 475.15164 429.0 0.002331 475.40991 475.40985 455.0 0.002198 475.67075 475.67062 485.0 0.002062 475.93420 475.93411 495.0 0.002020 476.20038 476.20026 492.0 0.002033 476.46902 476.46893 495.0 0.002020 476.74036 479.86877 513.0 0.001949 477.01428 480.50928 513.0 0.001949 477.29071 481.24765 488.0 0.002049 477.56976 482.15207 470.0 0.002128 477.85138 483.36154 496.0 0.002016 478.13550 485.14719 517.0 0.001934 478.42206 488.00607 521.0 0.001919 478.71118 492.78006 540.0 0.001852 479.00290 500.76630 529.0 0.001890 479.29691 513.75488 570.0 0.001754 479.59348 533.89478 670.0 0.001493 479.89240 563.29810 668.0 0.001497 480.19379 603.36157 664.0 0.001506 480.49753 653.91162 733.0 0.001364 480.80368 712.43347 834.0 0.001199 481.11215 773.70276 881.0 0.001135 481.42294 847.04297 893.0 0.001120 481.73611 891.04059 902.0 0.001109 482.05148 913.08429 897.0 0.001115 482.36917 908.74115 857.0 0.001167 482.68909 879.62396 835.0 0.001198 483.01126 832.59021 832.0 0.001202 483.33560 776.81555 757.0 0.001321 483.66220 721.24927 720.0 0.001389 483.99084 673.28723 717.0 0.001395 484.32178 638.51526 696.0 0.001437 484.65475 621.41614 742.0 0.001348 484.98975 626.85345 797.0 0.001255 485.32687 661.85547 867.0 0.001153 485.66599 736.95837 1038.0 0.000963 486.00714 866.22858 1245.0 0.000803 486.35031 1065.15295 1525.0 0.000656 486.69540 1346.05261 1896.0 0.000527 487.04248 1711.60339 2261.0 0.000442 487.39139 2148.20728 2600.0 0.000385 487.74222 2621.71533 2986.0 0.0003349 488.09491 3077.70996 3379.0 0.0002959 488.44940 3444.64966 3499.0 0.0002858 488.80573 3659.61084 3440.0 0.0002907 489.16385 3672.11230 3289.0 0.0003040 489.52368 3479.29980 2997.0 0.0003337 489.88516 3124.20557 2550.0 0.000392 490.24841 2674.73340 2077.0 0.000481 490.61331 2200.32910 1657.0 0.000604 490.97986 1757.36755 1252.0 0.000799 491.34793 1382.24817 968.0 0.001033 491.71759 1090.42480 801.0 0.001248 492.08884 880.15009 679.0 0.001473 492.46158 738.84521 592.0 0.001689 492.83578 649.61499 552.0 0.001812 493.21136 596.11786 553.0 0.001808 493.58850 565.18347 563.0 0.001776 493.96695 547.50726 552.0 0.001812 494.34674 537.18201 552.0 0.001812 494.72787 530.78168 552.0 0.001812 495.11029 526.46448 498.0 0.002008 495.49399 523.29700 487.0 0.002053 495.87888 520.82092 495.0 0.002020 496.26501 518.80902 483.0 0.002070 496.65225 517.14069 509.0 0.001965 497.04074 515.74420 517.0 0.001934 497.43018 514.57092 506.0 0.001976 497.82074 497.82056 516.0 0.001938 498.21231 498.21216 512.0 0.001953 498.60492 498.60480 499.0 0.002004 498.99847 498.99838 490.0 0.002041 499.39297 499.39288 484.0 0.002066 499.78836 499.78824 485.0 0.002062 500.18463 500.18448 507.0 0.001972 500.58167 500.58154 529.0 0.001890 500.97955 500.97940 503.0 0.001988 501.37820 501.37808 499.0 0.002004 501.77756 501.77747 516.0 0.001938 502.17764 502.17755 509.0 0.001965 502.57840 502.57822 493.0 0.002028 502.97977 502.97961 494.0 0.002024 503.38168 503.38156 500.0 0.002000 503.78427 503.78412 484.0 0.002066 504.18723 504.18713 480.0 0.002083 504.59076 504.59061 488.0 0.002049 504.99472 504.99457 495.0 0.002020 505.39911 505.39902 495.0 0.002020 505.80386 505.80377 477.0 0.002096 506.20895 506.20886 468.0 0.002137 506.61444 506.61435 474.0 0.002110 507.02017 507.02008 461.0 0.002169 507.42618 507.42603 482.0 0.002075 507.83224 507.83215 502.0 0.001992 508.23862 508.23856 486.0 0.002058 508.64511 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804.95905 769.0 0.001300 658.15918 805.71387 747.0 0.001339 658.03162 806.27325 771.0 0.001297 657.89972 806.63507 774.0 0.001292 657.76355 806.79944 763.0 0.001311 657.62299 806.76898 777.0 0.001287 657.47827 806.54797 803.0 0.001245 657.32953 806.14221 808.0 0.001238 657.17670 805.56012 812.0 0.001232 657.01990 804.81079 811.0 0.001233 656.85895 803.90564 800.0 0.001250 656.69446 802.85748 792.0 0.001263 656.52600 801.67993 814.0 0.001229 656.35388 800.38763 800.0 0.001250 656.17847 798.99689 765.0 0.001307 655.99927 797.52277 805.0 0.001242 655.81689 795.98199 825.0 0.001212 655.63116 794.39050 811.0 0.001233 655.44244 792.76483 799.0 0.001252 655.25073 791.12085 801.0 0.001248 655.05597 789.17755 802.0 0.001247 654.85876 787.54578 804.0 0.001244 654.65887 785.93835 815.0 0.001227 654.45654 784.36932 823.0 0.001215 654.25189 782.85052 787.0 0.001271 654.04541 781.39294 756.0 0.001323 653.83691 780.00647 773.0 0.001294 653.62677 778.70007 763.0 0.001311 653.41498 777.48193 757.0 0.001321 653.20209 776.35846 765.0 0.001307 652.98785 775.33545 764.0 0.001309 652.77301 774.41785 767.0 0.001304 652.55725 773.60883 770.0 0.001299 652.34137 772.91064 767.0 0.001304 652.12518 772.32495 758.0 0.001319 651.90887 772.35059 750.0 0.001333 651.69324 771.99384 754.0 0.001326 651.47815 771.74701 764.0 0.001309 651.26398 771.60791 764.0 0.001309 651.05109 771.57275 768.0 0.001302 650.83960 771.63715 769.0 0.001300 650.63025 771.79633 771.0 0.001297 650.42267 772.04382 787.0 0.001271 650.21802 772.37439 781.0 0.001280 650.01605 772.78076 782.0 0.001279 649.81720 773.25616 789.0 0.001267 649.62238 773.79395 757.0 0.001321 649.43134 774.38654 764.0 0.001309 649.24487 775.02765 762.0 0.001312 649.06305 775.71008 735.0 0.001361 648.88660 776.22162 766.0 0.001305 648.71606 776.97205 771.0 0.001297 648.55151 777.74664 780.0 0.001282 648.39362 778.54053 808.0 0.001238 648.24280 779.35016 785.0 0.001274 648.09979 780.17212 795.0 0.001258 647.96503 781.00330 805.0 0.001242 647.83881 781.84137 776.0 0.001289 647.72198 782.68451 772.0 0.001295 647.61481 783.53076 787.0 0.001271 647.51831 780.91467 802.0 0.001247 647.43262 781.81219 795.0 0.001258 647.35858 782.70831 754.0 0.001326 647.29700 783.60193 765.0 0.001307 647.24805 784.49127 787.0 0.001271 647.21283 785.37524 780.0 0.001282 647.19214 786.25214 798.0 0.001253 647.18610 787.11945 805.0 0.001242 647.19604 787.97479 787.0 0.001271 647.22223 788.81525 779.0 0.001284 647.26587 789.63794 813.0 0.001230 647.32745 790.43915 821.0 0.001218 647.40808 791.21472 787.0 0.001271 647.50818 791.96094 769.0 0.001300 647.62897 792.67316 816.0 0.001225 647.77118 793.34729 835.0 0.001198 647.93579 793.97839 820.0 0.001220 648.12347 794.56146 803.0 0.001245 648.33551 795.09277 789.0 0.001267 648.57288 795.56805 805.0 0.001242 648.83618 795.98370 802.0 0.001247 649.12659 796.33649 787.0 0.001271 649.44556 796.62427 815.0 0.001227 649.79364 796.84521 797.0 0.001255 650.17249 796.99933 792.0 0.001263 650.58252 797.08716 815.0 0.001227 651.02539 797.11011 805.0 0.001242 651.50238 797.07184 827.0 0.001209 652.01422 796.97614 825.0 0.001212 652.56244 796.82874 807.0 0.001239 653.14856 796.63660 822.0 0.001217 653.77319 796.40704 779.0 0.001284 654.43848 796.14941 790.0 0.001266 655.14508 795.87341 843.0 0.001186 655.89508 795.58960 827.0 0.001209 656.68939 795.30884 773.0 0.001294 657.52942 795.04279 783.0 0.001277 658.41718 794.80353 811.0 0.001233 659.35370 794.60266 791.0 0.001264 660.34100 794.45264 793.0 0.001261 661.38031 794.36530 781.0 0.001280 662.47302 794.35138 751.0 0.001332 663.62134 794.42389 740.0 0.001351 664.82721 794.59320 762.0 0.001312 666.09161 794.86957 760.0 . . . _pd_meas_number_of_points 2653 _pd_proc_number_of_points 2653 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 1 1 1 o 10.399 10.256 150.12 6.12573 2.87 2 0 0 o 1.346 0.795 180.00 5.30503 0.21 2 2 0 o 0.000 0.614 180.00 3.75123 0.00 3 1 1 o 16.601 14.052 30.65 3.19906 3.80 2 2 2 o 351.451 357.613 -89.99 3.06286 24.63 4 0 0 o 186.931 188.855 0.00 2.65252 7.42 3 3 1 o 19.788 14.637 -6.32 2.43412 2.66 4 2 0 o 0.000 0.211 -180.00 2.37248 0.00 4 2 2 o 6.959 8.035 143.26 2.16577 0.75 5 1 1 o 11.337 12.299 -169.19 2.04191 1.09 3 3 3 o 107.543 116.673 16.92 2.04191 3.44 4 4 0 o 2442.948 2377.824 0.00 1.87561 100.00 5 3 1 o 11.706 6.589 -144.50 1.79343 1.76 4 4 2 o 11.197 11.344 -177.38 1.76834 0.82 6 0 0 o 22.673 22.969 0.00 1.76834 0.42 6 2 0 o 10.687 2.805 0.00 1.67760 0.71 5 3 3 o 17.772 15.948 -26.87 1.61802 1.11 6 2 2 o 338.669 334.988 82.84 1.59953 20.65 4 4 4 o 84.284 102.334 0.08 1.53143 1.58 5 5 1 o 60.661 71.893 156.39 1.48571 3.24 7 1 1 o 4.091 4.849 10.61 1.48571 0.22 6 4 0 o 0.651 2.147 180.00 1.47135 0.03 6 4 2 o 0.848 2.900 -72.97 1.41783 0.08 5 5 3 o 8.298 8.129 167.61 1.38131 0.39 7 3 1 o 80.177 78.544 -19.40 1.38131 7.53 8 0 0 o 2036.648 1989.938 0.00 1.32626 22.28 7 3 3 o 74.668 69.402 14.94 1.29623 3.14 8 2 0 o 24.679 23.305 180.00 1.28666 1.03 6 4 4 o 5.125 4.840 3.85 1.28666 0.21 8 2 2 o 60.900 37.849 -148.46 1.25041 2.41 6 6 0 o 32.265 20.052 0.00 1.25041 0.64 5 5 5 o 83.293 76.640 177.21 1.22515 1.06 7 5 1 o 7.217 6.640 40.37 1.22515 0.55 6 6 2 o 286.989 322.661 -76.13 1.21706 10.87 8 4 0 o 49.525 57.273 0.00 1.18624 1.80 7 5 3 o 6.726 6.764 -8.99 1.16461 0.47 9 1 1 o 37.853 38.066 148.92 1.16461 1.33 8 4 2 o 15.716 18.610 176.12 1.15765 1.10 6 6 4 o 9.293 8.313 32.83 1.13104 0.31 9 3 1 o 0.254 0.758 136.30 1.11224 0.02 8 4 4 o 1565.140 1601.380 -0.04 1.08289 49.30 9 3 3 o 1.755 2.079 62.79 1.06635 0.05 7 5 5 o 7.769 9.204 -154.35 1.06635 0.24 7 7 1 o 37.112 43.968 -17.93 1.06635 1.14 10 0 0 o 0.871 0.945 0.00 1.06101 0.01 8 6 0 o 0.297 0.322 0.00 1.06101 0.01 8 6 2 o 26.575 17.391 132.19 1.04040 1.58 10 2 0 o 39.837 26.069 0.00 1.04040 1.18 7 7 3 o 198.960 179.207 16.86 1.02571 5.79 9 5 1 o 44.768 40.323 176.52 1.02571 2.61 6 6 6 o 323.004 318.919 69.67 1.02095 3.11 10 2 2 o 307.614 303.724 -73.90 1.02095 8.89 9 5 3 o 26.832 29.625 -146.54 0.98939 1.49 10 4 0 o 41.985 55.953 0.00 0.98512 1.16 8 6 4 o 19.426 25.889 -176.84 0.98512 1.07 10 4 2 o 17.533 13.818 23.81 0.96856 0.94 7 7 5 o 44.088 51.219 -21.40 0.95668 1.17 11 1 1 o 18.963 22.031 32.84 0.95668 0.50 8 8 0 o 1302.753 1330.028 0.00 0.93781 16.85 9 5 5 o 116.027 113.298 153.61 0.92701 2.96 11 3 1 o 18.239 17.810 -27.20 0.92701 0.93 9 7 1 o 1.931 1.885 -118.26 0.92701 0.10 8 8 2 o 66.843 64.169 -176.03 0.92349 1.70 10 4 4 o 1.693 1.625 -173.87 0.92349 0.04 8 6 6 o 10.607 8.803 -90.90 0.90981 0.26 10 6 0 o 48.910 40.588 0.00 0.90981 1.22 11 3 3 o 108.790 112.035 20.02 0.89993 2.69 9 7 3 o 18.256 18.800 -20.48 0.89993 0.90 10 6 2 o 310.116 301.757 67.76 0.89671 15.25 12 0 0 o 26.440 22.718 0.00 0.88417 0.16 8 8 4 o 7.020 6.032 1.19 0.88417 0.17 11 5 1 o 1.278 1.363 161.69 0.87510 0.06 7 7 7 o 99.482 106.145 19.13 0.87510 0.80 12 2 0 o 24.460 26.248 -180.00 0.87214 0.58 12 2 2 o 85.598 76.747 149.68 0.86059 2.02 10 6 4 o 43.226 38.757 -13.38 0.86059 2.04 9 7 5 o 1.818 2.194 160.85 0.85222 0.09 11 5 3 o 19.162 23.118 -30.10 0.85222 0.90 12 4 0 o 1238.142 1208.274 0.00 0.83880 28.63 9 9 1 o 70.219 71.956 148.31 0.83104 1.61 10 8 0 o 6.244 6.934 180.00 0.82851 0.14 8 8 6 o 7.728 8.583 169.54 0.82851 0.18 12 4 2 o 49.838 55.349 -176.91 0.82851 2.28 10 8 2 o 7.748 8.630 -75.79 0.81858 0.35 11 5 5 o 3.066 3.267 133.62 0.81137 0.07 9 9 3 o 11.825 12.599 -174.40 0.81137 0.27 13 1 1 o 3.436 3.661 171.31 0.81137 0.08 11 7 1 o 74.431 79.302 -22.52 0.81137 3.37 10 6 6 o 304.426 302.526 -62.59 0.80901 6.88 12 4 4 o 6.404 4.510 0.99 0.79976 0.14 9 7 7 o 11.954 10.880 -7.07 0.79303 0.27 13 3 1 o 7.590 6.908 -94.48 0.79303 0.34 11 7 3 o 67.744 61.662 24.00 0.79303 3.03 10 8 4 o 12.785 12.146 4.25 0.79083 0.57 12 6 0 o 35.637 33.856 -180.00 0.79083 0.80 12 6 2 o 44.993 43.177 -139.74 0.78218 2.01 13 3 3 o 12.913 13.149 -8.94 0.77589 0.29 9 9 5 o 70.990 72.291 172.59 0.77589 1.58 8 8 8 o 819.155 870.080 -0.19 0.76572 6.07 13 5 1 o 41.907 40.762 139.06 0.75980 1.86 11 7 5 o 10.522 10.234 -33.34 0.75980 0.47 12 6 4 o 7.072 6.670 171.42 0.75786 0.31 14 0 0 o 118.635 111.883 0.00 0.75786 0.66 10 8 6 o 11.959 11.655 53.21 0.75025 0.53 14 2 0 o 38.094 37.127 0.00 0.75025 0.85 10 10 0 o 99.860 97.323 0.00 0.75025 1.11 13 5 3 o 2.039 2.062 -168.40 0.74468 0.09 11 9 1 o 1.816 1.836 68.50 0.74468 0.08 10 10 2 o 301.381 288.149 -60.86 0.74285 6.74 14 2 2 o 262.639 251.107 69.26 0.74285 5.87 12 8 0 o 0.147 0.119 0.00 0.73568 0.00 9 9 7 o 14.572 14.672 -139.17 0.73043 0.33 11 9 3 o 1.431 1.441 -18.55 0.73043 0.06 14 4 0 o 0.064 0.069 180.00 0.72870 0.00 12 8 2 o 57.489 61.362 174.42 0.72870 2.60 14 4 2 o 28.678 30.141 -13.99 0.72192 1.31 10 10 4 o 48.187 50.645 10.75 0.72192 1.10 12 6 6 o 25.501 26.802 128.05 0.72192 0.58 11 7 7 o 144.806 160.318 19.27 0.71696 3.33 13 7 1 o 4.895 5.419 12.25 0.71696 0.22 13 5 5 o 34.574 38.277 170.68 0.71696 0.79 12 8 4 o 840.207 791.166 -0.14 0.70891 39.16 11 9 5 o 12.788 11.078 -162.37 0.70421 0.60 13 7 3 o 14.879 12.890 15.12 0.70421 0.70 15 1 1 o 5.265 4.561 130.14 0.70421 0.12 14 4 4 o 75.687 68.124 0.84 0.70267 1.79 10 8 8 o 34.479 31.034 -174.95 0.70267 0.81 14 6 0 o 64.844 73.100 0.00 0.69659 1.56 15 3 1 o 22.643 24.192 -36.62 0.69212 1.10 10 10 6 o 291.959 296.228 55.81 0.69066 7.16 14 6 2 o 247.418 251.036 -63.92 0.69066 12.13 15 3 3 o 17.209 17.488 42.96 0.68064 0.44 13 7 5 o 6.084 6.182 -110.30 0.68064 0.31 9 9 9 o 103.235 104.908 147.71 0.68064 0.88 11 11 1 o 20.435 20.766 -39.00 0.68064 0.52 12 10 0 o 4.456 4.536 0.00 0.67924 0.11 12 8 6 o 68.508 69.736 -174.98 0.67924 3.53 14 6 4 o 38.353 38.333 11.88 0.67374 2.04 12 10 2 o 19.871 19.861 118.57 0.67374 1.05 11 11 3 o 107.285 105.470 22.43 0.66970 2.92 11 9 7 o 23.945 23.540 -24.97 0.66970 1.31 13 9 1 o 19.114 18.790 167.48 0.66970 1.04 15 5 1 o 4.434 4.359 115.53 0.66970 0.24 _reflns_number_total 143 _reflns_limit_h_min 1 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 11 _reflns_limit_l_min 0 _reflns_limit_l_max 9 _reflns_d_resolution_high 0.670 _reflns_d_resolution_low 6.126 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#