data_MM3962C_4_publ _pd_block_id 2012-02-18T21:14|MM3962C_4|mm| _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2012-02-18T21:14 _audit_author_name mm _audit_update_record ; 2012-02-18T21:14 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 ? # Name of author for correspondence _publ_contact_author_address # Address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_contact_letter ; ? ; _publ_requested_journal ? _publ_requested_coeditor_name ? _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO #============================================================================== # 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 ; ? ; _publ_section_title_footnote ; ? ; # 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_footnote _publ_author_address ? #<--'Last name, first name' ; ? ; ; ? ; #============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep # Details of the preparation of the sample(s) # should be given here. ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; ? ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #============================================================================= # 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 ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 14 _refine_ls_goodness_of_fit_all 1.39 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature 25 _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name "from I:/Ag-Hollandite/XRD/Ag Hollandite_Rietvled/mm3962C-std/Ag1.8" _cell_length_a 9.831(11) _cell_length_b 9.831 _cell_length_c 2.872(6) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 277.6(8) _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M "I 4/m" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,+z 3 -x,-y,+z 4 +y,-x,+z -1 -x,-y,-z -2 +y,-x,-z -3 +x,+y,-z -4 -y,+x,-z 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/2,+x+1/2,+z+1/2 103 -x+1/2,-y+1/2,+z+1/2 104 +y+1/2,-x+1/2,+z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+1/2,-x+1/2,-z+1/2 -103 +x+1/2,+y+1/2,-z+1/2 -104 -y+1/2,+x+1/2,-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 Ag Ag1 0.0 0.0 0.0 0.575 Uiso 0.0273 2 Mn Mn1 0.1493 0.3321 0.5 1.0 Uiso 0.0068 8 O O1 0.15171 0.19525 0.0 1.0 Uiso 0.0095 8 O O2 0.13563 0.46199 0.0 1.0 Uiso 0.0094 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum "Ag1.15 Mn8 O16" _chemical_formula_weight 819.57 _cell_formula_units_Z 1 # 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 Ag1 Ag1 2.872(6) . 1_554 N Ag1 Ag1 2.872(6) . 1_556 N Ag1 O1 2.431(5) . 1_555 N Ag1 O1 2.431(5) . 2_555 N Ag1 O1 2.431(5) . 3_555 N Ag1 O1 2.431(5) . 4_555 N Mn1 Mn1 2.872(6) . 1_554 N Mn1 Mn1 2.872(6) . 1_556 N Mn1 Mn1 2.931(5) . 103_554 N Mn1 Mn1 2.931(5) . 103_555 N Mn1 O1 1.9680(31) . 1_555 N Mn1 O1 1.9680(31) . 1_556 N Mn1 O1 1.975(4) . 103_555 N Mn1 O2 1.9265(30) . 1_555 N Mn1 O2 1.9265(30) . 1_556 N Mn1 O2 1.869(4) . 104_455 N O1 Ag1 2.431(5) . 1_555 N O1 Mn1 1.9680(31) . 1_554 N O1 Mn1 1.9680(31) . 1_555 N O1 Mn1 1.975(4) . 103_554 N O2 Mn1 1.9265(30) . 1_554 N O2 Mn1 1.9265(30) . 1_555 N O2 Mn1 1.869(4) . 102_554 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 Ag1 Ag1 Ag1 180.0 1_554 . 1_556 N O1 Mn1 O1 93.73(18) 1_555 . 1_556 N O1 Mn1 O1 83.972(10) 1_555 . 103_555 N O1 Mn1 O2 84.84(18) 1_555 . 1_555 N O1 Mn1 O2 176.370(5) 1_555 . 1_556 N O1 Mn1 O2 97.351(12) 1_555 . 104_455 N O1 Mn1 O1 83.972(10) 1_556 . 103_555 N O1 Mn1 O2 176.370(5) 1_556 . 1_555 N O1 Mn1 O2 84.84(18) 1_556 . 1_556 N O1 Mn1 O2 97.351(12) 1_556 . 104_455 N O1 Mn1 O2 99.172(16) 103_555 . 1_555 N O1 Mn1 O2 99.172(16) 103_555 . 1_556 N O1 Mn1 O2 178.0496 103_555 . 104_455 N O2 Mn1 O2 96.40(18) 1_555 . 1_556 N O2 Mn1 O2 79.553(18) 1_555 . 104_455 N O2 Mn1 O2 79.553(18) 1_556 . 104_455 N Mn1 O1 Mn1 93.73(18) 1_554 . 1_555 N Mn1 O1 Mn1 96.028(10) 1_554 . 103_554 N Mn1 O1 Mn1 96.028(10) 1_555 . 103_554 N Mn1 O2 Mn1 96.40(18) 1_554 . 1_555 N Mn1 O2 Mn1 129.90(8) 1_554 . 102_554 N Mn1 O2 Mn1 129.90(8) 1_555 . 102_554 N # Powder diffraction data for histogram 1 #============================================================================== # 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 ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature 25 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # 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_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Ag 1.15 0.000 0.000 19.2808 0.64460 16.6885 7.47260 4.80450 24.6605 1.04630 99.8156 5.17900 International_Tables_Vol_C Mn 8.0 0.000 0.000 11.2819 5.34090 7.35730 0.34320 3.01930 17.8674 2.24410 83.7543 1.08960 International_Tables_Vol_C O 16.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 International_Tables_Vol_C _diffrn_radiation_probe x-ray _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_wavelength 1.5406 _diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.1473 _pd_proc_ls_prof_wR_factor 0.1853 _pd_proc_ls_prof_wR_expected 0.1332 _refine_ls_R_Fsqd_factor 0.13283 _pd_proc_ls_background_function ; GSAS Background function number 1 with 6 terms. Shifted Chebyshev function of 1st kind 1: 31.2537 2: -23.0403 3: 9.03986 4: -6.05830 5: 3.40460 6: -1.76640 ; _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) = 4276.390 #2(GV) = 0.000 #3(GW) = 1.218 #4(LX) = 203.530 #5(LY) = 4.773 #6(trns) = -35.626 #7(asym) = 1.8771 #8(shft) = 9.8364 #9(GP) = 0.000 #10(stec)= -4.77 #11(ptec)= -158.41 #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 0.0250 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_peak_cutoff 0.02500 _pd_proc_info_datetime 2012-02-18T21:14:30 _pd_calc_method "Rietveld Refinement" #---- raw/calc data loop ----- _pd_meas_2theta_range_min 10.0 _pd_meas_2theta_range_max 100.0 _pd_meas_2theta_range_inc 0.025 _pd_proc_2theta_range_min 9.94982 _pd_proc_2theta_range_max 99.94982 _pd_proc_2theta_range_inc 0.025 loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 75.0 0.01333 74.56316 77.61136 97.0 0.01031 74.44527 77.54301 98.0 0.01020 74.32764 77.47607 97.0 0.01031 74.21025 77.41058 92.0 0.01087 74.09311 77.34657 87.0 0.01149 73.97622 77.28409 81.0 0.01235 73.85958 77.22316 90.0 0.01111 73.74318 77.16382 104.0 0.00962 73.62703 77.10612 116.0 0.00862 73.51112 77.05009 75.0 0.01333 73.39546 76.99580 80.0 0.01250 73.28005 76.94327 89.0 0.01124 73.16489 76.89256 93.0 0.01075 73.04996 76.84370 93.0 0.01075 72.93527 76.79677 85.0 0.01176 72.82084 76.75180 94.0 0.01064 72.70665 76.70885 88.0 0.01136 72.59270 76.66797 85.0 0.01176 72.47900 76.62923 80.0 0.01250 72.36552 76.59267 81.0 0.01235 72.25230 76.55839 102.0 0.00980 72.13933 76.52641 88.0 0.01136 72.02658 76.49681 95.0 0.01053 71.91409 76.46967 83.0 0.01205 71.80183 76.44505 102.0 0.00980 71.68980 76.42303 92.0 0.01087 71.57803 76.40369 97.0 0.01031 71.46649 76.38709 101.0 0.00990 71.35519 76.37332 91.0 0.01099 71.24413 76.36246 76.0 0.01316 71.13330 76.35461 96.0 0.01042 71.02271 76.34984 86.0 0.01163 70.91236 76.34825 87.0 0.01149 70.80225 76.34994 76.0 0.01316 70.69238 76.35499 98.0 0.01020 70.58274 76.36353 84.0 0.01190 70.47334 76.37563 81.0 0.01235 70.36416 76.39140 90.0 0.01111 70.25523 76.41097 102.0 0.00980 70.14653 76.43445 83.0 0.01205 70.03806 76.46194 87.0 0.01149 69.92983 76.49355 91.0 0.01099 69.82184 76.52944 87.0 0.01149 69.71407 76.56970 73.0 0.01370 69.60654 76.61446 70.0 0.01429 69.49924 76.66386 87.0 0.01149 69.39217 76.71803 73.0 0.01370 69.28534 76.77709 91.0 0.01099 69.17873 77.16292 99.0 0.01010 69.07236 77.23450 70.0 0.01429 68.96622 77.31142 68.0 0.01471 68.86031 77.39382 80.0 0.01250 68.75462 77.48183 90.0 0.01111 68.64917 77.57562 72.0 0.01389 68.54395 77.67532 90.0 0.01111 68.43895 77.78106 88.0 0.01136 68.33418 77.89300 73.0 0.01370 68.22964 78.01125 82.0 0.01220 68.12534 78.13597 92.0 0.01087 68.02125 78.26728 92.0 0.01087 67.91740 78.40530 91.0 0.01099 67.81377 78.55016 95.0 0.01053 67.71036 78.70197 92.0 0.01087 67.60718 78.86080 99.0 0.01010 67.50423 79.02678 75.0 0.01333 67.40150 79.19997 82.0 0.01220 67.29900 79.38040 82.0 0.01220 67.19671 79.56816 77.0 0.01299 67.09466 79.76324 84.0 0.01190 66.99282 79.96566 94.0 0.01064 66.89121 80.17536 79.0 0.01266 66.78983 80.39233 96.0 0.01042 66.68866 80.61646 89.0 0.01124 66.58772 80.84760 87.0 0.01149 66.48699 81.08561 88.0 0.01136 66.38650 81.33028 82.0 0.01220 66.28622 81.58134 83.0 0.01205 66.18616 81.83851 85.0 0.01176 66.08633 82.10141 89.0 0.01124 65.98671 82.36961 88.0 0.01136 65.88731 82.64263 81.0 0.01235 65.78813 82.91992 71.0 0.01408 65.68917 83.20082 92.0 0.01087 65.59043 83.48467 80.0 0.01250 65.49191 83.77066 73.0 0.01370 65.39360 84.05793 77.0 0.01299 65.29551 84.34554 77.0 0.01299 65.19764 84.63246 70.0 0.01429 65.09998 84.91759 93.0 0.01075 65.00254 85.19973 78.0 0.01282 64.90532 85.47762 83.0 0.01205 64.80832 85.74992 78.0 0.01282 64.71152 86.01520 80.0 0.01250 64.61494 86.27203 86.0 0.01163 64.51859 86.51888 84.0 0.01190 64.42244 86.75421 81.0 0.01235 64.32651 86.97643 89.0 0.01124 64.23078 87.18396 97.0 0.01031 64.13527 87.37522 72.0 0.01389 64.03998 87.54866 92.0 0.01087 63.94489 87.70277 87.0 0.01149 63.85002 87.83609 89.0 0.01124 63.75536 87.94729 81.0 0.01235 63.66092 88.03507 75.0 0.01333 63.56668 88.09830 80.0 0.01250 63.47265 88.13599 56.0 0.01786 63.37883 88.14728 77.0 0.01299 63.28523 88.13148 85.0 0.01176 63.19183 88.08810 74.0 0.01351 63.09864 88.01684 77.0 0.01299 63.00566 87.91755 78.0 0.01282 62.91290 87.79034 66.0 0.01515 62.82033 87.63544 73.0 0.01370 62.72797 87.45337 71.0 0.01408 62.63583 87.24471 80.0 0.01250 62.54388 87.01031 79.0 0.01266 62.45216 86.75114 87.0 0.01149 62.36063 86.46832 72.0 0.01389 62.26931 86.16306 69.0 0.01449 62.17819 85.83673 94.0 0.01064 62.08728 85.49075 83.0 0.01205 61.99658 85.12663 69.0 0.01449 61.90608 84.74591 90.0 0.01111 61.81578 84.35017 87.0 0.01149 61.72569 83.94099 78.0 0.01282 61.63580 83.51997 65.0 0.01538 61.54612 83.08865 87.0 0.01149 61.45663 82.64856 70.0 0.01429 61.36735 82.20119 80.0 0.01250 61.27827 81.74796 72.0 0.01389 61.18940 81.29021 70.0 0.01429 61.10072 80.82925 69.0 0.01449 61.01225 80.36626 67.0 0.01493 60.92398 79.90240 67.0 0.01493 60.83591 79.43870 62.0 0.01613 60.74804 78.97613 59.0 0.01695 60.66037 78.51557 69.0 0.01449 60.57290 78.05782 81.0 0.01235 60.48562 77.60360 54.0 0.01852 60.39854 77.15356 79.0 0.01266 60.31167 76.70829 70.0 0.01429 60.22499 76.26827 77.0 0.01299 60.13851 75.83395 78.0 0.01282 60.05223 75.40572 80.0 0.01250 59.96614 74.98389 64.0 0.01563 59.88026 74.56872 90.0 0.01111 59.79456 74.16045 81.0 0.01235 59.70907 73.75925 74.0 0.01351 59.62377 73.36523 72.0 0.01389 59.53866 72.97854 82.0 0.01220 59.45375 72.59920 69.0 0.01449 59.36904 72.22727 64.0 0.01563 59.28452 71.86275 67.0 0.01493 59.20019 71.50563 73.0 0.01370 59.11606 71.15588 68.0 0.01471 59.03212 70.81343 81.0 0.01235 58.94838 70.47823 77.0 0.01299 58.86482 70.15018 65.0 0.01538 58.78146 69.82919 71.0 0.01408 58.69830 69.51516 69.0 0.01449 58.61532 69.20798 61.0 0.01639 58.53253 68.90752 81.0 0.01235 58.44994 68.61366 62.0 0.01613 58.36753 68.32628 78.0 0.01282 58.28532 68.04523 72.0 0.01389 58.20329 67.77038 76.0 0.01316 58.12146 67.50159 67.0 0.01493 58.03982 67.23875 67.0 0.01493 57.95836 66.98167 80.0 0.01250 57.87709 66.73025 70.0 0.01429 57.79602 66.48434 67.0 0.01493 57.71513 66.24381 92.0 0.01087 57.63442 66.00851 63.0 0.01587 57.55391 65.77834 62.0 0.01613 57.47358 65.55314 72.0 0.01389 57.39344 65.33279 71.0 0.01408 57.31349 65.11718 69.0 0.01449 57.23372 64.90617 68.0 0.01471 57.15414 64.69965 81.0 0.01235 57.07474 64.49749 64.0 0.01563 56.99553 64.29959 58.0 0.01724 56.91650 64.10584 88.0 0.01136 56.83766 63.91613 80.0 0.01250 56.75900 63.73036 76.0 0.01316 56.68053 63.54843 55.0 0.01818 56.60224 63.37024 63.0 0.01587 56.52413 63.19569 66.0 0.01515 56.44621 63.02470 57.0 0.01754 56.36846 62.85718 75.0 0.01333 56.29090 62.69304 58.0 0.01724 56.21352 62.53220 64.0 0.01563 56.13633 62.37459 76.0 0.01316 56.05931 62.22013 59.0 0.01695 55.98248 62.06874 64.0 0.01563 55.90582 61.92036 71.0 0.01408 55.82935 61.77492 82.0 0.01220 55.75306 61.63235 68.0 0.01471 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15.70537 20.70085 30.0 0.03333 15.69815 20.65704 20.0 0.0500 15.69091 20.61421 19.0 0.0526 15.68365 20.57226 19.0 0.0526 15.67636 20.53111 23.0 0.0435 15.66904 20.49066 28.0 0.0357 15.66170 20.37261 27.0 0.0370 15.65434 20.33368 22.0 0.0455 15.64695 20.29521 26.0 0.0385 15.63953 20.25711 14.0 0.0714 15.63209 20.21932 19.0 0.0526 15.62462 20.18176 24.0 0.0417 15.61712 20.14436 21.0 0.0476 15.60960 20.10709 25.0 0.0400 15.60206 20.06987 18.0 0.0556 15.59449 20.03266 16.0 0.0625 15.58689 19.99540 29.0 0.03448 15.57926 19.95808 27.0 0.0370 15.57161 19.92065 23.0 0.0435 15.56393 19.91152 15.0 0.0667 15.55623 19.87391 19.0 0.0526 15.54850 19.83611 28.0 0.0357 15.54074 19.79813 20.0 0.0500 15.53295 19.75994 17.0 0.0588 15.52514 19.72156 16.0 0.0625 15.51730 19.68296 23.0 0.0435 15.50943 19.64418 18.0 0.0556 15.50153 19.60520 19.0 0.0526 15.49361 19.56604 20.0 0.0500 15.48566 19.52671 18.0 0.0556 15.47768 19.48725 21.0 0.0476 15.46968 19.44765 20.0 0.0500 15.46164 19.40793 26.0 0.0385 15.45358 19.36814 17.0 0.0588 15.44549 19.32826 25.0 0.0400 15.43737 19.28836 25.0 0.0400 15.42922 19.24844 17.0 0.0588 15.42104 19.20853 23.0 0.0435 15.41284 19.16866 20.0 0.0500 15.40460 19.12884 20.0 0.0500 15.39633 19.19027 21.0 0.0476 15.38804 19.15118 14.0 0.0714 15.37972 19.11223 18.0 0.0556 15.37137 19.07345 19.0 0.0526 15.36299 19.03485 20.0 0.0500 15.35458 18.99644 23.0 0.0435 15.34613 18.95827 21.0 0.0476 15.33766 18.92035 21.0 0.0476 15.32916 18.88269 21.0 0.0476 15.32063 18.84531 11.0 0.0909 15.31207 18.80823 18.0 0.0556 15.30348 18.77147 21.0 0.0476 15.29486 18.73503 12.0 0.0833 15.28621 18.75180 21.0 0.0476 15.27752 18.71647 11.0 0.0909 15.26881 18.68149 24.0 0.0417 15.26006 18.64690 23.0 0.0435 15.25129 18.61268 13.0 0.0769 15.24248 18.57887 26.0 0.0385 15.23364 18.54545 22.0 0.0455 15.22477 18.51242 19.0 0.0526 15.21587 18.47981 16.0 0.0625 15.20694 18.44760 17.0 0.0588 15.19798 18.32658 17.0 0.0588 15.18898 18.29558 25.0 0.0400 15.17995 18.26499 21.0 0.0476 15.17089 18.23481 13.0 0.0769 15.16179 18.20503 22.0 0.0455 15.15267 18.17566 17.0 0.0588 15.14351 18.14667 15.0 0.0667 15.13432 18.11809 18.0 0.0556 15.12510 18.08990 16.0 0.0625 15.11584 18.06209 18.0 0.0556 15.10655 18.03465 17.0 0.0588 15.09723 18.00759 18.0 0.0556 15.08787 17.98090 15.0 0.0667 15.07849 17.95455 17.0 0.0588 15.06906 17.92855 16.0 0.0625 15.05961 17.91409 12.0 0.0833 15.05012 17.88879 18.0 0.0556 15.04059 17.86382 14.0 0.0714 15.03103 17.83916 21.0 0.0476 15.02144 17.81478 22.0 0.0455 15.01182 17.79070 19.0 0.0526 15.00216 17.76688 15.0 0.0667 14.99246 17.74333 8.0 0.1250 14.98273 17.72002 18.0 0.0556 14.97296 17.69696 18.0 0.0556 14.96317 17.67411 17.0 0.0588 14.95333 17.65148 17.0 0.0588 14.94346 17.62906 15.0 0.0667 14.93356 17.60682 11.0 0.0909 14.92362 17.58475 22.0 0.0455 14.91364 17.56286 15.0 0.0667 14.90363 17.54112 21.0 0.0476 14.89358 17.51952 13.0 0.0769 14.88350 17.49805 23.0 0.0435 14.87338 17.47669 20.0 0.0500 14.86322 17.45547 19.0 0.0526 14.85303 17.43432 18.0 0.0556 14.84280 17.41328 17.0 0.0588 14.83254 17.39231 19.0 0.0526 14.82224 17.37141 15.0 0.0667 14.81190 17.35058 14.0 0.0714 14.80152 17.32981 15.0 0.0667 14.79111 17.30908 17.0 0.0588 14.78066 17.28840 15.0 0.0667 14.77017 17.26776 21.0 0.0476 14.75965 17.24714 17.0 0.0588 14.74909 17.22654 13.0 0.0769 14.73849 17.20597 15.0 0.0667 14.72785 17.22618 12.0 0.0833 14.71717 17.20596 15.0 0.0667 14.70646 17.18575 14.0 0.0714 14.69571 17.16555 18.0 0.0556 14.68491 17.14537 17.0 0.0588 14.67408 17.12519 21.0 0.0476 14.66321 17.10502 14.0 0.0714 14.65231 17.08487 24.0 0.0417 14.64137 17.06473 11.0 0.0909 14.63038 17.04460 25.0 0.0400 14.61935 17.02448 22.0 0.0455 14.60829 17.00438 12.0 0.0833 14.59719 16.98429 24.0 0.0417 14.58605 16.96423 16.0 0.0625 14.57486 16.94419 17.0 0.0588 14.56364 16.92418 10.0 0.1000 14.55238 16.90420 17.0 0.0588 14.54108 16.88427 15.0 0.0667 14.52973 16.86437 17.0 0.0588 14.51835 16.84452 22.0 0.0455 14.50692 16.82472 16.0 0.0625 14.49546 16.80498 14.0 0.0714 14.48396 16.78529 16.0 0.0625 14.47241 16.76569 15.0 0.0667 14.46082 16.74614 16.0 0.0625 14.44919 16.72669 22.0 0.0455 14.43752 16.70732 16.0 0.0625 14.42581 16.68805 15.0 0.0667 14.41405 16.66888 22.0 0.0455 14.40226 16.64981 23.0 0.0435 14.39042 16.63086 20.0 0.0500 14.37854 16.61202 13.0 0.0769 14.36662 16.59332 14.0 0.0714 14.35466 16.57474 18.0 0.0556 14.34265 16.55631 9.0 0.1111 14.33060 16.53802 16.0 0.0625 14.31850 16.51990 20.0 0.0500 14.30637 16.50193 28.0 0.0357 14.29419 16.48413 17.0 0.0588 14.28197 16.46651 18.0 0.0556 14.26970 16.44907 14.0 0.0714 14.25739 16.43181 16.0 0.0625 14.24504 16.41476 21.0 0.0476 14.23265 16.39791 19.0 0.0526 14.22021 16.38127 13.0 0.0769 14.20772 16.36484 20.0 0.0500 14.19519 16.34864 7.0 0.1429 14.18262 16.33268 19.0 0.0526 14.17000 16.31695 19.0 0.0526 14.15734 16.30147 12.0 0.0833 14.14463 16.28624 20.0 0.0500 14.13188 16.27127 18.0 0.0556 14.11908 16.25657 23.0 0.0435 14.10624 16.24213 24.0 0.0417 14.09335 16.22799 14.0 0.0714 14.08042 16.21413 20.0 0.0500 14.06744 16.20056 11.0 0.0909 14.05442 16.18730 16.0 0.0625 14.04134 16.17434 14.0 0.0714 14.02823 16.16171 21.0 0.0476 14.01506 16.14940 23.0 0.0435 14.00185 16.13741 16.0 0.0625 13.98860 16.12577 10.0 0.1000 13.97529 16.11448 11.0 0.0909 13.96194 16.10353 14.0 0.0714 13.94854 16.09295 13.0 0.0769 13.93510 16.08273 19.0 0.0526 13.92161 16.07290 11.0 0.0909 13.90807 16.06344 18.0 0.0556 13.89448 16.05438 16.0 0.0625 13.88085 16.04571 22.0 0.0455 13.86716 16.03746 20.0 0.0500 13.85344 16.02962 15.0 0.0667 13.83966 16.02220 23.0 0.0435 13.82583 16.01521 21.0 0.0476 13.81195 16.00867 16.0 0.0625 13.79803 16.00256 17.0 0.0588 13.78406 15.99692 16.0 0.0625 13.77003 15.99173 12.0 0.0833 13.75596 15.98702 16.0 0.0625 13.74184 15.98279 23.0 0.0435 13.72767 15.97904 20.0 0.0500 13.71345 15.97578 25.0 0.0400 13.69918 15.97304 18.0 0.0556 13.68486 15.97080 19.0 0.0526 13.67049 15.96909 17.0 0.0588 13.65607 15.96790 16.0 0.0625 13.64160 15.96725 16.0 0.0625 13.62708 15.96714 16.0 0.0625 13.61251 15.96759 18.0 0.0556 13.59789 15.96860 22.0 0.0455 13.58321 15.97018 15.0 0.0667 13.56849 15.97234 17.0 0.0588 13.55372 15.97507 14.0 0.0714 13.53889 15.97841 18.0 0.0556 13.52401 15.98234 20.0 0.0500 13.50908 15.98688 27.0 0.0370 13.49410 15.99204 21.0 0.0476 13.47906 15.99783 26.0 0.0385 13.46398 16.00424 23.0 0.0435 13.44884 16.01129 20.0 0.0500 13.43365 16.01898 17.0 0.0588 13.41840 16.02733 18.0 0.0556 13.40311 16.03633 9.0 0.1111 13.38776 16.04600 19.0 0.0526 13.37235 16.05634 17.0 0.0588 13.35689 16.06735 22.0 0.0455 13.34139 16.07906 29.0 0.03448 13.32582 16.09144 24.0 0.0417 13.31020 16.10452 21.0 0.0476 13.29453 16.11829 17.0 0.0588 13.27880 16.13277 12.0 0.0833 13.26303 16.14795 16.0 0.0625 13.24719 16.16384 19.0 0.0526 13.23130 16.18045 15.0 0.0667 13.21536 16.19777 18.0 0.0556 13.19936 16.21580 20.0 0.0500 13.18331 16.23457 12.0 0.0833 13.16720 16.25405 18.0 0.0556 13.15103 16.27425 27.0 0.0370 13.13481 16.29517 11.0 0.0909 13.11854 16.31682 12.0 0.0833 13.10221 16.23689 22.0 0.0455 13.08582 16.26041 22.0 0.0455 13.06937 16.28463 14.0 0.0714 13.05287 16.30957 20.0 0.0500 13.03631 16.33523 23.0 0.0435 13.01970 16.36159 16.0 0.0625 13.00303 16.38865 21.0 0.0476 12.98630 16.41640 24.0 0.0417 12.96952 16.44485 22.0 0.0455 12.95267 16.47397 18.0 0.0556 12.93578 16.50378 24.0 0.0417 12.91882 16.53424 15.0 0.0667 12.90180 16.56536 25.0 0.0400 12.88473 16.59713 10.0 0.1000 12.86760 16.62952 19.0 0.0526 12.85041 16.66254 23.0 0.0435 12.83316 16.69616 26.0 . . . _pd_meas_number_of_points 3601 _pd_proc_number_of_points 3601 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 0 o 1107.698 919.377 180.00 6.95154 20.98 0 2 0 o 804.864 1129.924 180.00 4.91548 7.00 2 2 0 o 7245.880 6135.936 0.00 3.47577 34.62 1 3 0 o 27039.580 22009.748 0.00 3.10883 100.00 3 1 0 o 8838.279 7187.637 0.00 3.10883 32.82 0 4 0 o 5293.379 5881.693 180.00 2.45774 11.12 0 1 1 o 2144.932 2350.973 0.00 2.75694 12.70 3 3 0 o 1388.343 1420.632 180.00 2.31718 2.56 2 4 0 o 6647.518 5464.986 0.00 2.19827 11.51 4 2 0 o 5094.902 4204.865 0.00 2.19827 8.66 2 1 1 o 20056.646 21150.877 0.00 2.40456 82.95 1 2 1 o 1310.088 1376.705 180.00 2.40456 5.05 0 3 1 o 1442.423 1109.211 180.00 2.15997 4.90 1 5 0 o 235.499 223.428 180.00 1.92801 0.26 5 1 0 o 5388.927 5070.413 0.00 1.92801 6.97 3 2 1 o 320.208 294.807 0.00 1.97747 0.97 2 3 1 o 1917.776 1780.985 0.00 1.97747 5.22 4 4 0 o 3908.601 3261.894 0.00 1.73789 3.79 4 1 1 o 1818.294 2061.479 180.00 1.83458 3.73 1 4 1 o 16012.856 18322.682 0.00 1.83458 35.41 5 3 0 o 2395.486 2058.528 0.00 1.68600 2.20 3 5 0 o 4773.229 4114.131 0.00 1.68600 4.30 0 6 0 o 29809.182 27111.324 0.00 1.63849 24.89 2 6 0 o 320.528 297.903 0.00 1.55441 0.25 6 2 0 o 3159.163 2960.062 180.00 1.55441 2.22 3 4 1 o 9031.156 8402.412 0.00 1.62245 14.90 4 3 1 o 1238.398 1150.519 0.00 1.62245 2.08 0 5 1 o 4728.530 4399.767 0.00 1.62245 7.79 5 2 1 o 13586.547 13869.944 0.00 1.54069 19.43 2 5 1 o 9793.092 9992.105 180.00 1.54069 13.64 5 5 0 o 1195.225 1032.387 0.00 1.39031 0.69 7 1 0 o 210.691 180.027 0.00 1.39031 0.13 1 7 0 o 4547.479 3965.162 180.00 1.39031 2.48 4 6 0 o 2905.295 2337.558 180.00 1.36331 1.50 6 4 0 o 947.295 762.201 180.00 1.36331 0.49 1 6 1 o 1317.119 1316.455 0.00 1.40852 1.55 6 1 1 o 1.762 1.751 0.00 1.40852 0.02 0 0 2 o 38732.65 34515.313 0.00 1.43610 11.73 1 1 2 o 237.337 258.824 180.00 1.40640 0.24 5 4 1 o 12176.953 9668.615 180.00 1.35403 12.58 4 5 1 o 9469.202 7470.930 0.00 1.35403 10.02 7 3 0 o 11816.666 11795.951 0.00 1.29087 5.54 3 7 0 o 2913.102 2907.964 0.00 1.29087 1.38 0 2 2 o 634.668 452.901 180.00 1.37847 0.66 3 6 1 o 134.839 136.342 0.00 1.30540 0.14 6 3 1 o 229.129 231.594 0.00 1.30540 0.24 2 2 2 o 1805.475 1852.545 0.00 1.32727 1.85 0 8 0 o 124.570 108.206 0.00 1.22887 0.06 0 7 1 o 151.138 155.516 0.00 1.26167 0.17 3 1 2 o 2652.914 2730.270 0.00 1.30372 2.57 1 3 2 o 7708.511 7931.447 0.00 1.30372 7.40 8 2 0 o 253.453 193.686 0.00 1.19218 0.11 2 8 0 o 2801.966 2151.471 0.00 1.19218 1.17 7 2 1 o 32.423 20.615 0.00 1.22206 0.06 2 7 1 o 7671.699 6348.410 0.00 1.22206 6.44 0 4 2 o 2357.582 2429.290 180.00 1.23994 1.95 6 6 0 o 11935.132 9895.175 0.00 1.15859 4.56 3 3 2 o 1697.667 1341.348 180.00 1.22067 1.40 5 7 0 o 2082.750 1882.758 0.00 1.14283 0.80 7 5 0 o 1608.457 1464.916 180.00 1.14283 0.58 4 2 2 o 2650.206 1994.580 0.00 1.20228 2.18 2 4 2 o 2371.204 1775.499 0.00 1.20228 1.98 5 6 1 o 376.647 320.922 0.00 1.15288 0.30 6 5 1 o 6450.929 5536.239 0.00 1.15288 4.93 8 4 0 o 2325.334 2210.883 0.00 1.09914 0.87 4 8 0 o 1980.441 1886.737 0.00 1.09914 0.71 1 8 1 o 337.539 334.853 180.00 1.12242 0.23 4 7 1 o 44.756 44.053 0.00 1.12242 0.06 7 4 1 o 3711.658 3679.889 0.00 1.12242 2.72 8 1 1 o 5239.198 5194.654 0.00 1.12242 3.82 1 5 2 o 127.172 113.112 180.00 1.15171 0.09 5 1 2 o 1735.445 1510.545 0.00 1.15171 1.38 9 1 0 o 157.563 146.317 0.00 1.08565 0.06 1 9 0 o 9959.591 9295.786 0.00 1.08565 3.49 4 4 2 o 1582.939 1534.652 0.00 1.10703 1.15 3 8 1 o 501.940 424.535 180.00 1.06811 0.33 8 3 1 o 82.612 70.695 180.00 1.06811 0.05 5 3 2 o 807.841 799.477 0.00 1.09326 0.59 3 5 2 o 1887.833 1868.714 0.00 1.09326 1.34 3 9 0 o 2039.331 1748.108 180.00 1.03628 0.67 9 3 0 o 2188.941 1876.188 180.00 1.03628 0.72 0 6 2 o 12508.916 11746.929 0.00 1.07998 8.73 2 6 2 o 124.560 100.082 0.00 1.05482 0.09 6 2 2 o 1899.733 1567.676 180.00 1.05482 1.26 0 9 1 o 2.180 0.285 0.00 1.02099 0.00 _reflns_number_total 85 _reflns_limit_h_min 0 _reflns_limit_h_max 10 _reflns_limit_k_min 0 _reflns_limit_k_max 10 _reflns_limit_l_min 0 _reflns_limit_l_max 3 _reflns_d_resolution_high 1.021 _reflns_d_resolution_low 6.952 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#