#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:07:10 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1188 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000017.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000017 loop_ _publ_author_name 'Williams, P. Andrew' 'Hughes, Colan. E.' 'Buanz, Asma B. M.' 'Gaisford, Simon' 'Harris, Kenneth D. M.' _publ_section_title ; Expanding the Solid-State Landscape of l-Phenylalanine: Discovery of Polymorphism and New Hydrate Phases, with Rationalization of Hydration/Dehydration Processes ; _journal_issue 23 _journal_name_full 'The Journal of Physical Chemistry C' _journal_page_first 12136 _journal_page_last 12145 _journal_paper_doi 10.1021/jp401547f _journal_volume 117 _journal_year 2013 _chemical_formula_sum 'C9 H13 N O3' _chemical_formula_weight 183.21 _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_date 2013-05-09T16:51 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2013-05-09T16:51 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 101.1125(14) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 13.0075(4) _cell_length_b 5.43017(11) _cell_length_c 13.93996(33) _cell_volume 966.16(4) _computing_structure_refinement GSAS _diffrn_ambient_temperature 294 _diffrn_radiation_polarisn_ratio 0.55 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.5406 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2013-05-09T16:51|PHEBWE1|| _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.01707 _pd_meas_2theta_range_max 70.00196 _pd_meas_2theta_range_min 4.0 _pd_meas_number_of_points 3868 _pd_phase_name 'Phenylalanine B' _pd_proc_2theta_range_inc 0.01707 _pd_proc_2theta_range_max 70.0019 _pd_proc_2theta_range_min 3.99994 _pd_proc_info_datetime 2013-05-09T16:51:24 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 36 terms. Shifted Chebyshev function of 1st kind 1: 7082.59 2: -7850.81 3: 2875.09 4: -648.468 5: 265.871 6: -360.289 7: 519.485 8: -728.414 9: 780.255 10: -546.175 11: 124.786 12: 272.493 13: -386.423 14: 147.015 15: 127.503 16: -168.683 17: 91.7072 18: -89.7997 19: 56.4826 20: 65.6846 21: -139.685 22: 102.680 23: -26.6604 24: -25.4234 25: 63.1569 26: -57.2617 27: 17.9101 28: 39.8438 29: -50.4470 30: 41.8946 31: -20.1340 32: 11.7058 33: 17.3680 34: -29.0840 35: 37.8374 36: -8.12097 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_profile_function ; CW Profile function number 3 with 19 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. #1(GU) = 218.013 #2(GV) = -21.660 #3(GW) = 5.091 #4(GP) = 0.000 #5(LX) = 0.000 #6(LY) = 2.904 #7(S/L) = 0.0190 #8(H/L) = 0.0245 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.081 #15(L22) = 0.060 #16(L33) = 0.068 #17(L12) = 0.037 #18(L13) = 0.016 #19(L23) = 0.010 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0118 _pd_proc_ls_prof_wR_expected 0.0124 _pd_proc_ls_prof_wR_factor 0.0160 _pd_proc_number_of_points 3868 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.34 _refine_ls_matrix_type full _refine_ls_number_parameters 181 _refine_ls_number_restraints 150 _refine_ls_R_Fsqd_factor 0.15861 _refine_ls_shift/su_max 0.08 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.344 _reflns_d_resolution_low 13.679 _reflns_limit_h_max 9 _reflns_limit_h_min 0 _reflns_limit_k_max 4 _reflns_limit_k_min 0 _reflns_limit_l_max 10 _reflns_limit_l_min -10 _reflns_number_total 492 _cod_data_source_file jp401547f_si_003.cif _cod_data_source_block PHEBWE1_publ _cod_original_cell_volume 966.16(6) _cod_original_sg_symbol_H-M P21 _cod_original_formula_sum 'C9 H13.00 N O3' _cod_database_code 1000017 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z 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 O O1 0.3528(7) 0.1213(17) 0.63877(23) 1.0 Uiso 0.0671(15) 2 O O2 0.5169(8) 0.0620(20) 0.65024(24) 1.0 Uiso 0.0671(15) 2 C C3 0.4430(5) 0.2040(12) 0.64641(14) 1.0 Uiso 0.0671(15) 2 C C4 0.4635(4) 0.4799(13) 0.65113(16) 1.0 Uiso 0.0671(15) 2 H H5 0.5117(7) 0.5212(17) 0.6074(4) 1.0 Uiso 0.0805(19) 2 N N6 0.3612(8) 0.6105(19) 0.6168(6) 1.0 Uiso 0.0671(15) 2 H H7 0.3075(18) 0.540(15) 0.649(6) 1.0 Uiso 0.0805(19) 2 H H8 0.370(4) 0.786(4) 0.633(7) 1.0 Uiso 0.0805(19) 2 H H9 0.340(5) 0.591(18) 0.5458(13) 1.0 Uiso 0.0805(19) 2 C C10 0.5132(6) 0.5558(16) 0.75576(28) 1.0 Uiso 0.0671(15) 2 H H11 0.5782(5) 0.4627(30) 0.7765(4) 1.0 Uiso 0.0805(19) 2 H H12 0.5299(12) 0.7318(19) 0.7564(7) 1.0 Uiso 0.0805(19) 2 C C13 0.4417(5) 0.5085(12) 0.82739(25) 1.0 Uiso 0.0671(15) 2 C C14 0.4535(5) 0.2966(11) 0.88460(34) 1.0 Uiso 0.0671(15) 2 C C15 0.3889(7) 0.2508(13) 0.95043(29) 1.0 Uiso 0.0671(15) 2 C C16 0.3102(6) 0.4156(20) 0.9612(4) 1.0 Uiso 0.0671(15) 2 C C17 0.2964(6) 0.6274(19) 0.9056(6) 1.0 Uiso 0.0671(15) 2 C C18 0.3619(7) 0.6756(13) 0.8384(4) 1.0 Uiso 0.0671(15) 2 H H19 0.5083(7) 0.1771(15) 0.8785(6) 1.0 Uiso 0.0805(19) 2 H H20 0.3983(11) 0.1006(15) 0.99018(33) 1.0 Uiso 0.0805(19) 2 H H21 0.2649(8) 0.3812(30) 1.0082(6) 1.0 Uiso 0.0805(19) 2 H H22 0.2410(7) 0.7443(25) 0.9131(9) 1.0 Uiso 0.0805(19) 2 H H23 0.3521(11) 0.8261(14) 0.7989(5) 1.0 Uiso 0.0805(19) 2 O O24 -0.0168(8) 0.5976(18) 0.61102(26) 1.0 Uiso 0.0671(15) 2 O O25 0.1504(8) 0.5639(18) 0.62153(27) 1.0 Uiso 0.0671(15) 2 C C26 0.0633(6) 0.4686(10) 0.62439(15) 1.0 Uiso 0.0671(15) 2 C C27 0.0550(5) 0.1946(10) 0.64418(18) 1.0 Uiso 0.0671(15) 2 H H28 -0.0166(5) 0.1390(15) 0.6184(5) 1.0 Uiso 0.0805(19) 2 N N29 0.1283(7) 0.0675(18) 0.5910(6) 1.0 Uiso 0.0671(15) 2 H H30 0.0997(20) 0.072(9) 0.5206(6) 1.0 Uiso 0.0805(19) 2 H H31 0.1963(11) 0.151(6) 0.604(4) 1.0 Uiso 0.0805(19) 2 H H32 0.1371(30) -0.1040(34) 0.6129(35) 1.0 Uiso 0.0805(19) 2 C C33 0.0827(6) 0.1396(11) 0.75400(31) 1.0 Uiso 0.0671(15) 2 H H34 0.0941(11) -0.0377(13) 0.7641(8) 1.0 Uiso 0.0805(19) 2 H H35 0.1466(6) 0.2289(24) 0.78310(32) 1.0 Uiso 0.0805(19) 2 C C36 -0.0065(6) 0.2215(9) 0.80171(27) 1.0 Uiso 0.0671(15) 2 C C37 -0.1018(7) 0.0974(10) 0.78349(31) 1.0 Uiso 0.0671(15) 2 C C38 -0.1834(5) 0.1717(15) 0.8269(5) 1.0 Uiso 0.0671(15) 2 C C39 -0.1715(7) 0.3705(16) 0.8890(5) 1.0 Uiso 0.0671(15) 2 C C40 -0.0780(9) 0.4968(11) 0.9083(4) 1.0 Uiso 0.0671(15) 2 C C41 0.0048(6) 0.4252(13) 0.8656(4) 1.0 Uiso 0.0671(15) 2 H H42 -0.1115(10) -0.0453(10) 0.73962(32) 1.0 Uiso 0.0805(19) 2 H H43 -0.2504(6) 0.0834(22) 0.8131(7) 1.0 Uiso 0.0805(19) 2 H H44 -0.2301(10) 0.4248(23) 0.9187(7) 1.0 Uiso 0.0805(19) 2 H H45 -0.0701(14) 0.6405(12) 0.9517(4) 1.0 Uiso 0.0805(19) 2 H H46 0.0710(7) 0.5168(21) 0.8794(6) 1.0 Uiso 0.0805(19) 2 O O47 0.7690(8) 0.5281(27) 0.6098(11) 1.0 Uiso 0.074(7) 2 H H48 0.739(16) 0.688(15) 0.587(6) 0.5 Uiso 0.089(8) 2 H H49 0.8450(23) 0.55(4) 0.626(4) 1.0 Uiso 0.089(8) 2 O O50 0.3103(9) 0.5127(30) 0.4167(17) 1.0 Uiso 0.064(6) 2 H H51 0.3811(27) 0.524(26) 0.403(6) 1.0 Uiso 0.077(7) 2 H H52 0.280(10) 0.679(13) 0.407(29) 0.5 Uiso 0.077(7) 2 H H53 0.759(15) 0.355(17) 0.590(20) 0.5 Uiso 0.089(8) 2 H H54 0.291(10) 0.338(8) 0.411(21) 0.5 Uiso 0.077(7) 2 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 O 12.0 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 C 36.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C H 52.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 International_Tables_Vol_C N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C 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 ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 21164.0 0.0000473 21267.91211 21267.90820 21288.0 0.0000470 21193.56055 21193.56055 21377.0 0.0000468 21121.86133 21121.86328 20952.0 0.0000477 21052.36328 21052.36523 21069.0 0.0000475 20984.65430 20984.65430 21019.0 0.0000476 20918.38086 20918.38477 20989.0 0.0000476 20853.22070 20853.22070 20735.0 0.0000482 20788.89453 20788.89844 20768.0 0.0000482 20725.15820 20725.15625 20726.0 0.0000482 20661.79883 20661.79492 20601.0 0.0000485 20598.63672 20598.63477 20606.0 0.0000485 20535.51953 20535.52344 20663.0 0.0000484 20472.31836 20472.31641 20404.0 0.0000490 20408.92188 20408.92188 20207.0 0.0000495 20345.25195 20345.25391 20182.0 0.0000495 20281.23633 20281.23828 20397.0 0.0000490 20216.83008 20216.83398 20285.0 0.0000493 20151.99805 20151.99023 20060.0 0.0000499 20086.71289 20086.71484 20139.0 0.0000497 20020.97461 20020.97461 20053.0 0.0000499 19954.78320 19954.78516 20110.0 0.0000497 19888.14844 19888.15039 19908.0 0.0000502 19821.09375 19821.09375 19871.0 0.0000503 19753.63672 19753.63672 19584.0 0.0000511 19685.82422 19685.82422 19707.0 0.0000507 19617.68359 19617.68945 19459.0 0.0000514 19549.26172 19549.26563 19442.0 0.0000514 19480.60938 19480.61133 19464.0 0.0000514 19411.76758 19411.76758 19123.0 0.0000523 19342.79297 19342.79297 19215.0 0.0000520 19273.73633 19273.73047 19090.0 0.0000524 19204.65430 19204.64844 19075.0 0.0000524 19135.59766 19135.60156 18972.0 0.0000527 19066.62500 19066.62500 18916.0 0.0000529 18997.78906 18997.79492 18884.0 0.0000530 18929.14063 18929.14063 18852.0 0.0000530 18860.74023 18860.74805 18914.0 0.0000529 18792.62891 18792.62695 18550.0 0.0000539 18724.86719 18724.86914 18685.0 0.0000535 18657.49609 18657.49414 18574.0 0.0000538 18590.55859 18590.55859 18532.0 0.0000540 18524.11133 18524.11328 18221.0 0.0000549 18458.18555 18458.19141 18413.0 0.0000543 18392.82227 18392.82617 18391.0 0.0000544 18328.06250 18328.06250 18492.0 0.0000541 18263.93750 18263.93750 18130.0 0.0000552 18200.48438 18200.48242 18277.0 0.0000547 18137.72461 18137.73047 18128.0 0.0000552 18075.68945 18075.69336 18067.0 0.0000553 18014.40430 18014.40430 18087.0 0.0000553 17953.89453 17953.89453 17990.0 0.0000556 17894.16797 17894.16992 17757.0 0.0000563 17835.25195 17835.25000 17760.0 0.0000563 17777.15820 17777.16016 17561.0 0.0000569 17719.89453 17719.89844 17744.0 0.0000564 17663.47656 17663.47070 17812.0 0.0000561 17607.90430 17607.90625 17549.0 0.0000570 17553.19141 17553.19141 17599.0 0.0000568 17499.33398 17499.33398 17604.0 0.0000568 17446.33398 17446.32813 17551.0 0.0000570 17394.19531 17394.19727 17239.0 0.0000580 17342.90625 17342.90820 17338.0 0.0000577 17292.46875 17292.46484 17038.0 0.0000587 17242.87500 17242.87500 17434.0 0.0000574 17194.11719 17194.11914 17559.0 0.0000570 17146.18555 17146.17969 17231.0 0.0000580 17099.06445 17099.05859 17241.0 0.0000580 17052.74609 17052.74414 17374.0 0.0000576 17007.21875 17007.21289 17076.0 0.0000586 16962.46289 16962.45703 17021.0 0.0000588 16918.46289 16918.45898 16845.0 0.0000594 16875.20703 16875.20508 17109.0 0.0000584 16832.67578 16832.67969 16733.0 0.0000598 16790.85156 16790.84961 16878.0 0.0000592 16749.70703 16749.71289 16852.0 0.0000593 16709.23438 16709.23828 16967.0 0.0000589 16669.40625 16669.40625 16559.0 0.0000604 16630.20703 16630.21289 16934.0 0.0000591 16591.61133 16591.61328 16560.0 0.0000604 16553.59961 16553.59961 16863.0 0.0000593 16516.15234 16516.15039 16698.0 0.0000599 16479.24609 16479.24219 16559.0 0.0000604 16442.86133 16442.85938 16611.0 0.0000602 16406.97461 16406.97461 16612.0 0.0000602 16371.56445 16371.56836 16443.0 0.0000608 16336.61230 16336.60938 16398.0 0.0000610 16302.09375 16302.09082 16294.0 0.0000614 16267.98828 16267.98926 16282.0 0.0000614 16234.27734 16234.27539 16239.0 0.0000616 16200.93848 16200.93652 16109.0 0.0000621 16167.95410 16167.95508 16189.0 0.0000618 16135.30371 16135.30664 16194.0 0.0000618 16102.96875 16102.96875 16243.0 0.0000616 16070.92578 16070.92480 16230.0 0.0000616 16039.16309 16039.16504 16064.0 0.0000623 16007.66016 16007.65820 15963.0 0.0000626 15976.40039 15976.40137 15884.0 0.0000630 15945.36914 15945.37012 16072.0 0.0000622 15914.54590 15914.54883 16078.0 0.0000622 15883.92090 15883.91797 15884.0 0.0000630 15853.47559 15853.47363 15798.0 0.0000633 15823.20020 15823.19922 15871.0 0.0000630 15793.07715 15793.07715 15788.0 0.0000633 15763.09473 15763.09375 15790.0 0.0000633 15733.24512 15733.24512 15463.0 0.0000647 15703.51270 15703.51270 15503.0 0.0000645 15673.88770 15673.88574 15479.0 0.0000646 15644.36230 15644.36328 15927.0 0.0000628 15614.92480 15614.92676 15591.0 0.0000641 15585.57031 15585.57129 15671.0 0.0000638 15556.28809 15556.29004 15157.0 0.0000660 15527.07324 15527.07129 15584.0 0.0000642 15497.91406 15524.50684 15588.0 0.0000642 15468.81152 15502.45703 15733.0 0.0000636 15439.75781 15490.03516 15490.0 0.0000646 15410.74902 15495.62109 15591.0 0.0000641 15381.78223 15523.01074 15672.0 0.0000638 15352.85059 15567.84375 15582.0 0.0000642 15323.95508 15623.57129 15530.0 0.0000644 15295.09375 15686.62695 15723.0 0.0000636 15266.26465 15756.20605 15709.0 0.0000637 15237.46094 15832.65527 15712.0 0.0000636 15208.69238 15916.61621 15806.0 0.0000633 15179.95508 16008.93164 15879.0 0.0000630 15151.24805 16110.59180 15942.0 0.0000627 15122.57324 16222.79590 15852.0 0.0000631 15093.93262 16346.99707 16007.0 0.0000625 15065.33008 16484.93945 16299.0 0.0000614 15036.76465 16638.75977 16183.0 0.0000618 15008.24219 16811.11328 16717.0 0.0000598 14979.76563 17005.30859 16878.0 0.0000592 14951.33496 17225.61133 17252.0 0.0000580 14922.95898 17477.47461 17504.0 0.0000571 14894.64063 17768.19727 17715.0 0.0000564 14866.38379 18107.70508 18270.0 0.0000547 14838.19238 18509.99609 18765.0 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1705.28687 1737.34326 1773.0 0.000564 1704.25879 1736.02429 1709.0 0.000585 1703.22766 1734.79553 1691.0 0.000591 1702.19397 1733.75220 1805.0 0.000554 1701.15820 1732.97327 1736.0 0.000576 1700.12036 1732.43872 1732.0 0.000577 1699.08264 1732.17297 1755.0 0.000570 1698.04419 1732.14929 1778.0 0.000562 1697.00562 1732.32434 1725.0 0.000580 1695.96716 1732.65283 1693.0 0.000591 1694.93127 1733.09790 1734.0 0.000577 1693.89600 1733.60779 1781.0 0.000561 1692.86414 1734.20447 1768.0 0.000566 1691.83496 1734.72754 1748.0 0.000572 1690.80908 1735.14392 1755.0 0.000570 1689.78821 1735.33472 1645.0 0.000608 1688.77148 1735.15833 1761.0 0.000568 1687.76050 1734.53638 1659.0 0.000603 1686.75537 1733.25305 1808.0 0.000553 1685.75745 1731.35803 1657.0 0.000604 1684.76624 1728.90576 1677.0 0.000596 1683.78296 1726.04639 1648.0 0.000607 1682.80737 1722.94971 1747.0 0.000572 1681.84180 1719.78906 1748.0 0.000572 1680.88489 1716.70093 1809.0 0.000553 1679.93823 1713.80078 1721.0 0.000581 1679.00171 1711.16882 1661.0 0.000602 1678.07727 1708.95422 1687.0 0.000593 1677.16406 1706.98926 1791.0 0.000558 1676.26306 1705.35913 1772.0 0.000564 1675.37415 1704.03052 1691.0 0.000591 1674.49927 1702.86426 1686.0 0.000593 1673.63721 1701.96814 1724.0 0.000580 1672.78955 1701.11011 1686.0 0.000593 1671.95667 1700.16553 1683.0 0.000594 1671.13831 1699.09802 1693.0 0.000591 1670.33594 1697.82678 1731.0 0.000578 1669.54871 1696.19006 1719.0 0.000582 1668.77832 1694.29883 1711.0 0.000584 1668.02344 1692.11194 1780.0 0.000562 1667.28650 1689.72498 1713.0 0.000584 1666.56628 1687.23291 1749.0 0.000572 1665.86340 1684.69556 1722.0 0.000581 1665.17810 1682.20398 1753.0 0.000570 1664.51147 1679.82251 1615.0 0.000619 1663.86230 1677.59729 1630.0 0.000613 1663.23218 1675.55725 1741.0 0.000574 1662.61963 1673.50269 1761.0 0.000568 1662.02661 1671.85901 1698.0 0.000589 1661.45215 1670.40430 1762.0 0.000568 1660.89661 1669.09851 1665.0 0.000601 1660.36011 1667.90515 1700.0 0.000588 1659.84229 1666.80811 1619.0 0.000618 1659.34363 1665.79895 1648.0 0.000607 1658.86389 1664.84302 1716.0 0.000583 1658.40295 1663.94739 1686.0 0.000593 1657.96094 1663.10974 1767.0 0.000566 1657.53772 1662.33167 1651.0 0.000606 1657.13257 1661.61267 1677.0 0.000596 1656.74622 1660.95703 1681.0 0.000595 1656.37744 1660.36511 1621.0 0.000617 1656.02673 1659.84033 1674.0 0.000597 1655.69385 1659.40393 1642.0 0.000609 1655.37793 1659.01831 1642.0 0.000609 1655.07874 1658.70386 1674.0 0.000597 1654.79626 1658.46448 1640.0 0.000610 1654.52979 1658.30298 1708.0 0.000585 1654.27893 1658.29370 1737.0 0.000576 1654.04321 1658.31470 1666.0 0.000600 1653.82214 1658.43030 1711.0 0.000584 1653.61499 1658.65735 1630.0 0.000613 1653.42151 1659.04065 1632.0 0.000613 1653.24084 1659.53162 1709.0 0.000585 1653.07251 1660.17615 1660.0 0.000602 1652.91577 1661.02661 1633.0 0.000612 1652.76965 1662.04065 1700.0 0.000588 1652.63391 1663.21863 1629.0 0.000614 1652.50732 1664.56494 1686.0 0.000593 1652.38953 1666.11230 1566.0 0.000639 1652.27979 1667.84839 1662.0 0.000602 1652.17676 1669.76123 1664.0 0.000601 1652.07971 1671.80847 1699.0 0.000589 1651.98816 1673.97388 1706.0 0.000586 1651.90076 1676.21411 1609.0 0.000622 1651.81702 1678.46509 1734.0 0.000577 1651.73560 1680.70667 1674.0 0.000597 1651.65576 1682.91309 1624.0 0.000616 1651.57642 1685.08142 1732.0 0.000577 1651.49670 1687.22168 1660.0 0.000602 1651.41565 1689.34998 1625.0 0.000615 1651.33203 1691.47229 1688.0 0.000592 1651.24500 1693.57629 1717.0 0.000582 1651.15356 1695.64172 1642.0 0.000609 1651.05652 1697.64172 1733.0 0.000577 1650.95288 1699.55762 1620.0 0.000617 1650.84216 1701.37305 1649.0 0.000606 1650.72241 1703.07312 1612.0 0.000620 1650.59314 1704.57104 1713.0 0.000584 1650.45313 1705.93018 1756.0 0.000569 1650.30164 1707.04016 1659.0 0.000603 1650.13733 1707.85413 1688.0 0.000592 1649.95972 1708.34277 1659.0 0.000603 1649.76709 1708.49329 1681.0 0.000595 1649.55920 1708.31653 1665.0 0.000601 1649.33459 1707.80762 1629.0 0.000614 1649.09265 1706.97827 1697.0 0.000589 1648.83228 1705.81213 1670.0 0.000599 1648.55298 1704.28137 1670.0 0.000599 1648.25354 1702.36292 1665.0 0.000601 1647.93311 1700.04980 1645.0 0.000608 1647.59143 1697.34473 1638.0 0.000611 1647.22742 1694.37964 1652.0 0.000605 1646.84045 1691.22876 1715.0 0.000583 1646.42981 1688.03809 1628.0 0.000614 1645.99500 1684.91785 1627.0 0.000615 1645.53540 1681.95154 1654.0 0.000605 1645.05103 1679.19666 1647.0 0.000607 1644.54077 1676.68042 1635.0 0.000612 1644.00488 1674.41675 1625.0 0.000615 1643.44214 1672.40857 1649.0 0.000606 1642.85315 1670.66504 1717.0 0.000582 1642.23755 1669.20032 1552.0 0.000644 1641.59509 1668.04749 1654.0 0.000605 1640.92566 1667.21936 1615.0 0.000619 1640.22998 1666.63904 1652.0 0.000605 1639.50671 1666.51074 1630.0 0.000613 1638.75781 1666.71277 1655.0 0.000604 1637.98206 1667.20007 1680.0 0.000595 1637.18042 1667.90869 1667.0 0.000600 1636.35388 1668.75183 1703.0 0.000587 1635.50220 1669.63000 1691.0 0.000591 1634.62598 1670.43469 1653.0 0.000605 1633.72583 1671.06555 1661.0 0.000602 1632.80359 1671.43665 1638.0 0.000611 1631.85876 1671.53259 1598.0 0.000626 1630.89319 1671.27039 1672.0 0.000598 1629.90698 1670.70300 1634.0 0.000612 1628.90295 1669.86694 1702.0 0.000588 1627.88074 1668.79700 1581.0 0.000633 1626.84253 1667.50525 1766.0 0.000566 1625.78870 1666.00525 1618.0 0.000618 1624.72241 1664.29016 1584.0 0.000631 1623.64331 1662.37061 1686.0 0.000593 1622.55469 1660.26904 1683.0 0.000594 1621.45728 1658.06628 1632.0 0.000613 1620.35437 1655.71826 1712.0 0.000584 1619.24622 1653.31360 1632.0 0.000613 1618.13501 1650.90381 1614.0 0.000620 1617.02380 1648.51697 1675.0 0.000597 1615.91406 1646.18726 1645.0 0.000608 1614.80896 1643.93884 1631.0 0.000613 1613.70972 1641.78552 1679.0 0.000596 1612.61890 1639.74500 1634.0 0.000612 1611.53870 1637.83997 1638.0 0.000611 1610.47314 1636.09778 1618.0 0.000618 1609.42261 1634.57471 1603.0 0.000624 1608.39099 1633.22620 1702.0 0.000588 1607.38000 1632.09119 1645.0 0.000608 1606.39380 1631.14392 1666.0 0.000600 1605.43372 1630.34644 1656.0 0.000604 1604.50269 1629.64282 1567.0 0.000638 1603.60339 1628.97253 1638.0 0.000611 1602.73901 1628.25818 1581.0 0.000633 1601.91101 1627.43237 1607.0 0.000622 1601.12329 1626.45251 1671.0 0.000598 1600.37805 1625.30359 1689.0 0.000592 1599.67749 1624.02161 1659.0 0.000603 1599.02502 1622.63354 1607.0 0.000622 1598.42175 1621.26355 1639.0 0.000610 1597.87158 1619.96423 1644.0 0.000608 1597.37524 1618.79309 1620.0 0.000617 1596.93665 1617.79810 1686.0 0.000593 1596.55701 1617.00476 1562.0 0.000640 1596.23804 1616.43604 1683.0 0.000594 1595.98193 1616.00854 1661.0 0.000602 1595.79053 1615.81470 1619.0 0.000618 1595.66492 1615.80994 1607.0 0.000622 1595.60706 1615.85950 1533.0 0.000652 1595.61792 1615.97449 1604.0 0.000623 1595.69812 1616.13538 1624.0 0.000616 1595.84875 1616.28040 1615.0 0.000619 1596.07031 1616.53381 1603.0 0.000624 1596.36316 1616.85999 1631.0 0.000613 1596.72717 1617.26306 1642.0 0.000609 1597.16211 1617.74121 1640.0 0.000610 1597.66736 1618.28064 1645.0 0.000608 1598.24194 1618.86023 1638.0 0.000611 1598.88525 1619.44897 1669.0 0.000599 1599.59473 1620.00806 1676.0 0.000597 1600.36963 1620.51221 1582.0 0.000632 1601.20691 1620.83606 1585.0 0.000631 1602.10486 1621.15356 1670.0 0.000599 1603.05969 1621.38647 1621.0 0.000617 1604.06799 1621.61304 1621.0 0.000617 1605.12671 1621.79138 1633.0 0.000612 1606.23120 1621.96545 1625.0 0.000615 1607.37610 1622.23230 1547.0 0.000646 1608.55762 1622.61975 1616.0 0.000619 1609.76965 1623.12854 1661.0 0.000602 1611.00720 1623.72144 1606.0 0.000623 1612.26184 1624.40979 1666.0 0.000600 1613.52905 1625.26367 1574.0 0.000635 1614.80005 1626.25781 1628.0 0.000614 1616.06775 1627.40356 1677.0 0.000596 1617.32446 1628.71069 1599.0 0.000625 1618.56055 1630.18555 1641.0 0.000609 1619.76855 1631.83130 1666.0 0.000600 1620.93799 1633.63953 1605.0 0.000623 1622.06018 1635.59839 1623.0 0.000616 1623.12354 1637.68164 1673.0 0.000598 1624.11938 1639.87830 1625.0 0.000615 1625.03687 1642.09265 1615.0 0.000619 1625.86487 1644.30688 1584.0 0.000631 1626.59180 1646.47888 1629.0 0.000614 1627.20752 1648.54211 1653.0 0.000605 1627.69995 1650.43921 1515.0 0.000660 1628.05847 1652.12830 1609.0 0.000622 1628.27075 1653.56653 1668.0 0.000600 1628.32629 1654.72400 1623.0 0.000616 1628.21411 1655.56897 1569.0 0.000637 1627.92285 1656.07227 1630.0 0.000613 1627.44287 1656.20642 1586.0 0.000631 1626.76367 1655.95813 1622.0 0.000617 1625.87598 1655.33264 1571.0 0.000637 1624.77136 1654.32202 1653.0 0.000605 1623.44092 1652.97375 1618.0 0.000618 1621.88025 1651.39368 1611.0 0.000621 1620.08081 1649.59583 1650.0 0.000606 1618.04114 1647.63196 1579.0 0.000633 1615.75378 1645.53955 1600.0 0.000625 1613.22388 1643.28540 1699.0 0.000589 1610.44800 1640.86499 1633.0 0.000612 1607.42993 1638.21252 1614.0 0.000620 1604.17419 1635.18079 1541.0 0.000649 1600.69238 1631.83337 1576.0 0.000635 1596.98975 1628.02063 1588.0 0.000630 1593.08716 1623.70789 1679.0 0.000596 1588.99341 1618.88184 1722.0 0.000581 1584.74133 1613.59717 1665.0 0.000601 1580.34924 1607.92920 1550.0 0.000645 1575.84985 1601.99841 1567.0 0.000638 1571.27905 1595.95007 1661.0 0.000602 1566.67615 1589.93787 1646.0 0.000608 1562.09265 1584.11206 1505.0 0.000664 1557.57996 1578.60730 1644.0 0.000608 1553.19934 1573.57117 1561.0 0.000641 1549.01721 1569.03674 1614.0 0.000620 1545.11584 1565.18042 1552.0 0.000644 1541.57385 1562.00696 1621.0 0.000617 1538.49255 1559.56946 1585.0 0.000631 1535.97180 1557.89893 1548.0 0.000646 1534.13110 1557.03418 1679.0 0.000596 1533.09729 1557.01855 1643.0 0.000609 1533.01099 1557.90979 1613.0 0.000620 1534.02686 1559.78735 1612.0 0.000620 1536.31042 1562.75598 1625.0 0.000615 1540.04797 1566.96399 1583.0 0.000632 1545.43848 1572.59436 1604.0 0.000623 1552.70288 1579.88159 1646.0 0.000608 1562.07129 1589.07227 1580.0 0.000633 1573.80188 1600.50122 1585.0 0.000631 1588.17151 1614.47278 1593.0 0.000628 1605.47888 1631.32056 1624.0 . . . 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 0 0 1 o 1023.990 1054.280 180.00 13.67859 98.29 1 0 0 o 22.185 0.568 0.00 12.76365 1.81 1 0 -1 o 1113.350 1139.844 180.00 10.38345 60.55 1 0 1 o 414.603 374.840 0.00 8.54643 15.22 0 0 2 o 523.290 503.559 180.00 6.83930 12.20 1 0 -2 o 190.035 216.945 0.00 6.57937 4.13 2 0 0 o 2965.554 2991.521 0.00 6.38183 60.17 2 0 -1 o 1097.423 1142.613 0.00 6.26444 21.48 1 0 2 o 538.441 472.138 180.00 5.59607 8.34 2 0 1 o 1869.440 1843.882 180.00 5.39841 26.93 2 0 -2 o 271.595 157.850 0.00 5.19172 3.60 0 1 1 o 3378.445 3321.045 35.43 5.04702 84.87 1 1 0 o 454.532 449.143 -74.58 4.99676 11.19 1 1 -1 o 0.498 80.523 -179.04 4.81189 0.00 1 1 1 o 1148.250 1170.228 -23.75 4.58328 23.52 1 0 -3 o 2146.691 2205.979 180.00 4.58271 22.11 0 0 3 o 1274.027 1464.909 0.00 4.55953 13.11 3 0 -1 o 2233.269 2208.165 180.00 4.30468 20.24 2 0 2 o 11227.818 11258.024 180.00 4.27322 100.00 3 0 0 o 108.104 107.268 0.00 4.25455 0.96 0 1 2 o 805.558 800.486 64.62 4.25274 14.18 1 1 -2 o 1599.175 1524.087 143.35 4.18800 27.45 2 1 0 o 1886.961 1852.243 78.20 4.13566 31.38 2 0 -3 o 725.747 802.351 0.00 4.10279 5.94 2 1 -1 o 145.897 160.933 -113.85 4.10320 2.38 1 0 3 o 22.169 31.414 180.00 4.05342 0.18 3 0 -2 o 6226.211 6058.336 0.00 3.97226 47.68 1 1 2 o 860.407 775.241 -70.22 3.89704 12.76 3 0 1 o 3153.087 3049.659 0.00 3.85720 22.67 2 1 1 o 2317.736 2239.907 18.71 3.82843 32.76 2 1 -2 o 231.090 224.734 64.44 3.75257 3.13 1 1 -3 o 1737.580 1648.359 -93.60 3.50221 20.41 1 0 -4 o 829.427 776.349 180.00 3.47480 4.80 0 1 3 o 2188.087 2112.986 83.20 3.49183 25.50 3 0 -3 o 1034.616 1040.438 180.00 3.46115 5.95 0 0 4 o 14519.418 14705.688 180.00 3.41965 81.24 2 0 3 o 155.673 160.196 180.00 3.41191 0.86 3 1 -1 o 268.341 260.191 60.44 3.37331 2.91 2 1 2 o 825.070 833.395 75.17 3.35811 8.87 3 1 0 o 1017.988 1003.101 -173.53 3.34903 10.86 3 0 2 o 340.278 303.571 180.00 3.33573 1.81 2 0 -4 o 80.332 121.563 0.00 3.28968 0.42 2 1 -3 o 56.615 51.503 -105.95 3.27348 0.58 4 0 -1 o 112.181 111.914 180.00 3.24911 0.56 1 1 3 o 5465.700 5453.989 138.42 3.24824 54.72 3 1 -2 o 15.177 47.424 -8.09 3.20602 0.15 4 0 0 o 2.119 1.818 180.00 3.19091 0.01 1 0 4 o 414.302 599.374 0.00 3.15465 1.96 3 1 1 o 209.088 357.959 142.38 3.14461 1.96 4 0 -2 o 136.166 207.488 180.00 3.13222 0.64 4 0 1 o 111.185 128.798 0.00 2.98289 0.46 3 0 -4 o 72.952 116.235 0.00 2.95832 0.30 1 1 -4 o 726.260 610.654 -48.07 2.92685 5.80 3 1 -3 o 133.666 79.035 -70.44 2.91868 1.06 0 1 4 o 334.650 333.365 60.54 2.89366 2.61 2 1 3 o 224.680 216.289 -17.68 2.88897 1.74 4 0 -3 o 62.398 59.799 0.00 2.88892 0.24 3 0 3 o 1266.558 1150.461 0.00 2.84881 4.78 3 1 2 o 752.921 678.163 114.02 2.84228 5.65 2 1 -4 o 61.600 72.131 151.14 2.81364 0.46 2 0 4 o 691.795 790.800 180.00 2.79803 2.51 4 1 -1 o 294.316 311.176 -87.40 2.78813 2.12 1 0 -5 o 786.858 831.686 0.00 2.78732 2.85 4 1 0 o 60.852 70.135 -128.59 2.75109 0.43 0 0 5 o 4692.454 4683.295 0.00 2.73572 16.24 1 1 4 o 1798.122 1750.446 155.94 2.72775 12.31 2 0 -5 o 557.034 557.689 180.00 2.71073 1.89 4 1 -2 o 98.714 95.802 -101.16 2.71321 0.67 4 0 2 o 2.935 7.316 180.00 2.69921 0.01 0 2 0 o 8380.158 7867.272 57.09 2.71509 28.53 0 2 1 o 3319.614 3336.104 -130.09 2.66313 21.70 1 2 0 o 18.399 25.068 17.30 2.65567 0.12 4 1 1 o 454.889 524.952 69.59 2.61441 2.85 1 2 -1 o 791.646 736.410 -47.47 2.62677 5.00 5 0 -1 o 447.785 453.044 0.00 2.60146 1.39 4 0 -4 o 356.643 386.319 180.00 2.59586 1.10 3 1 -4 o 181.230 183.918 79.20 2.59782 1.11 1 0 5 o -0.029 1.423 0.00 2.57519 0.00 1 2 1 o 106.127 131.182 87.71 2.58765 0.65 5 0 -2 o 600.128 900.633 180.00 2.55858 1.82 5 0 0 o 159.361 261.060 180.00 2.55273 0.48 4 1 -3 o 20.059 35.998 -134.95 2.55044 0.12 3 0 -5 o 1900.566 1858.073 0.00 2.53394 5.55 3 1 3 o 686.927 592.808 165.46 2.52272 3.96 0 2 2 o 532.820 458.797 -73.06 2.52351 3.08 1 2 -2 o 540.334 426.661 36.42 2.50978 3.08 2 1 4 o 861.103 1008.729 -80.44 2.48726 4.83 2 2 0 o 97.255 108.847 84.97 2.49838 0.55 1 1 -5 o 189.976 249.586 122.00 2.47972 1.07 2 2 -1 o 19.478 22.191 139.45 2.49117 0.11 3 0 4 o 409.822 336.453 180.00 2.44519 1.10 0 1 5 o 427.535 352.425 -116.45 2.44318 2.30 5 0 -3 o 37.290 31.191 0.00 2.43655 0.10 1 2 2 o 634.209 519.141 -29.59 2.44276 3.42 5 0 1 o 6.536 5.526 180.00 2.42648 0.02 2 1 -5 o 86.392 74.757 5.76 2.42533 0.46 4 1 2 o 707.620 515.746 -72.22 2.41706 3.72 2 2 1 o 517.986 455.629 -38.39 2.42559 2.75 4 0 3 o 119.458 54.812 180.00 2.40556 0.31 2 2 -2 o 105.736 50.771 -87.79 2.40594 0.55 2 0 5 o 509.761 188.958 0.00 2.35540 1.25 5 1 -1 o 968.567 571.036 -85.95 2.34612 4.76 4 1 -4 o 252.205 164.590 43.56 2.34201 1.23 1 1 5 o 1179.672 1058.930 -85.47 2.32680 5.70 1 2 -3 o 661.875 537.773 -64.70 2.33590 3.22 1 0 -6 o 2188.326 2012.830 180.00 2.32309 5.27 0 2 3 o 813.156 704.037 44.53 2.33281 3.97 5 1 -2 o 1094.417 1018.185 118.79 2.31452 5.25 5 1 0 o 795.107 747.799 168.67 2.31019 3.77 4 0 -5 o 24.385 22.527 180.00 2.30835 0.06 3 1 -5 o 101.330 82.839 -112.91 2.29624 0.47 2 0 -6 o 786.193 647.599 0.00 2.29135 1.84 3 2 -1 o 212.798 174.249 -61.22 2.29646 1.00 2 2 2 o 533.419 447.965 -172.55 2.29164 2.50 0 0 6 o 516.413 284.762 180.00 2.27977 1.18 3 2 0 o 249.032 194.324 156.22 2.28875 1.16 5 0 -4 o 742.005 566.976 180.00 2.26563 1.68 2 2 -3 o 712.593 582.490 145.43 2.26420 3.23 5 0 2 o 1166.992 886.462 0.00 2.25351 2.63 1 2 3 o 416.588 313.491 125.42 2.25579 1.87 3 2 -2 o 1446.527 1382.044 31.57 2.24151 6.44 3 1 4 o 615.615 546.849 52.32 2.22957 2.70 5 1 -3 o 91.835 69.535 -90.47 2.22302 0.41 5 1 1 o 161.555 138.987 65.19 2.21536 0.70 3 2 1 o 54.843 43.735 29.95 2.22021 0.24 4 1 3 o 73.525 51.008 165.27 2.19941 0.31 3 0 -6 o 484.556 540.660 180.00 2.19312 1.03 1 0 6 o 3.648 12.449 180.00 2.17293 0.01 6 0 -1 o 106.292 117.195 180.00 2.16637 0.22 2 1 5 o 262.528 276.490 -172.26 2.16087 1.07 6 0 -2 o 0.056 60.392 0.00 2.15234 0.00 4 0 4 o 20.412 17.481 0.00 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180.00 1.37219 0.00 9 1 0 o 18.331 13.673 102.67 1.37216 0.03 2 1 9 o 49.738 37.071 -30.50 1.37215 0.07 9 0 -5 o 385.861 280.726 0.00 1.37171 0.27 0 0 10 o 1.268 0.979 180.00 1.36786 0.00 6 0 -9 o 119.048 92.283 180.00 1.36760 0.08 7 2 -6 o 27.149 20.686 -138.38 1.36576 0.04 9 1 -4 o 48.136 38.183 11.77 1.36444 0.07 2 2 8 o 106.980 87.930 23.27 1.36388 0.15 6 3 -3 o 89.853 69.114 133.77 1.36773 0.13 5 3 -5 o 26.281 20.062 -138.21 1.36450 0.04 5 3 3 o 31.689 36.421 143.81 1.36095 0.05 8 2 -4 o -2.102 71.892 -107.19 1.35660 0.00 4 0 -10 o -0.699 28.036 0.00 1.35537 0.00 4 1 8 o -0.942 20.078 118.79 1.35478 0.00 7 1 5 o 4.632 134.543 -92.12 1.35385 0.01 4 3 -6 o 0.342 10.597 96.10 1.35725 0.00 5 2 -8 o 0.473 6.142 -33.64 1.35725 0.00 5 2 6 o 0.557 0.694 146.38 1.35116 0.00 3 0 9 o 1.000 1.225 0.00 1.35114 0.00 6 3 1 o -2.234 83.364 -84.38 1.35483 0.00 2 1 -10 o 27.817 22.094 129.87 1.34991 0.04 8 0 4 o 18.444 13.689 0.00 1.34960 0.01 8 2 1 o 33.521 15.409 -91.08 1.34655 0.05 0 4 0 o 1.046 25.259 96.07 1.35754 0.00 2 3 6 o 13.530 11.049 41.33 1.35003 0.02 1 1 -10 o 142.313 64.353 39.18 1.34542 0.19 7 1 -8 o 317.101 150.055 140.22 1.34461 0.43 2 2 -9 o 10.335 4.929 67.17 1.34428 0.01 0 4 1 o 109.611 125.868 -96.71 1.35091 0.15 1 4 0 o 82.621 64.314 -138.89 1.34993 0.11 1 4 -1 o 53.280 22.019 -26.12 1.34609 0.07