#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:09:15 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1202 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000019.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_1000019 loop_ _publ_author_name 'Williams, P. Andrew' 'Hughes, Colan E.' 'Martin, Jean' 'Courvoisier, Emilie' 'Buanz, Asma B. M.' 'Gaisford, Simon' 'Harris, Kenneth D. M.' _publ_section_title ; Understanding the Solid-State Hydration Behavior of a Common Amino Acid: Identification, Structural Characterization, and Hydration/Dehydration Processes of New Hydrate Phases of l-Lysine ; _journal_issue 17 _journal_name_full 'The Journal of Physical Chemistry C' _journal_page_first 9385 _journal_page_last 9392 _journal_paper_doi 10.1021/acs.jpcc.5b12420 _journal_volume 120 _journal_year 2016 _chemical_formula_sum 'C6 H16 N2 O3' _chemical_formula_weight 164.20 _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_date 2016-01-18T15:03 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2016-01-18T15:03 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 5.93493(10) _cell_length_b 6.94133(11) _cell_length_c 20.5754(6) _cell_volume 847.63(3) _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 2016-01-18T15:03|LYSMH1|| _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 'L-Lysine monohydrate' _pd_proc_2theta_range_inc 0.01707 _pd_proc_2theta_range_max 70.00188 _pd_proc_2theta_range_min 3.99993 _pd_proc_info_datetime 2016-01-18T15:03:56 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 28 terms. Shifted Chebyshev function of 1st kind 1: 2281.62 2: -2522.20 3: 953.672 4: -194.147 5: 26.4860 6: -88.6565 7: 220.146 8: -238.868 9: 131.124 10: -9.22619 11: -43.7078 12: 43.2660 13: -36.1987 14: 7.71650 15: 24.4820 16: -13.8541 17: -3.92460 18: -7.39199 19: 11.6037 20: 5.93645 21: -27.1285 22: 22.9539 23: -1.77156 24: -15.3220 25: 16.8668 26: -14.1642 27: 6.31065 28: 5.95675 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 1.19483 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.58624, Max= 1.30605 ; _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) = 95.341 #2(GV) = -15.554 #3(GW) = 4.198 #4(GP) = 0.000 #5(LX) = 0.013 #6(LY) = 6.359 #7(S/L) = 0.0272 #8(H/L) = 0.0205 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = -0.051 #15(L22) = 0.112 #16(L33) = 0.015 #17(L12) = 0.031 #18(L13) = -0.019 #19(L23) = 0.014 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 0.0213 _pd_proc_ls_prof_wR_expected 0.0212 _pd_proc_ls_prof_wR_factor 0.0288 _pd_proc_number_of_points 3868 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.47 _refine_ls_matrix_type full _refine_ls_number_parameters 101 _refine_ls_number_restraints 74 _refine_ls_R_Fsqd_factor 0.09509 _refine_ls_shift/su_max 0.08 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.346 _reflns_d_resolution_low 10.288 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 5 _reflns_limit_k_min 0 _reflns_limit_l_max 15 _reflns_limit_l_min 0 _reflns_number_total 243 _cod_data_source_file jp5b12420_si_003.cif _cod_data_source_block LYSMH1_publ _cod_original_cell_volume 847.63(4) _cod_database_code 1000019 _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+1/2,-y+1/2,-z 3 -x,+y+1/2,-z+1/2 4 -x+1/2,-y,+z+1/2 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 1.1747(6) 0.8997(5) 0.48494(26) 1.0 Uiso 0.0300(10) 4 O O2 1.3433(7) 0.8828(5) 0.38707(26) 1.0 Uiso 0.0300(10) 4 C C3 1.1733(5) 0.88228(22) 0.42255(19) 1.0 Uiso 0.0300(10) 4 N N4 0.7726(6) 0.9434(7) 0.43420(30) 1.0 Uiso 0.0300(10) 4 H H5 0.778(5) 0.872(4) 0.4781(7) 1.0 Uiso 0.0359(13) 4 H H6 0.6138(9) 0.930(5) 0.4141(10) 1.0 Uiso 0.0359(13) 4 H H7 0.8079(35) 1.0875(15) 0.4415(14) 1.0 Uiso 0.0359(13) 4 H H8 0.9076(9) 0.7047(4) 0.38240(33) 1.0 Uiso 0.0359(13) 4 C C9 0.9433(6) 0.8588(4) 0.38915(23) 1.0 Uiso 0.0300(10) 4 H H10 0.8949(23) 1.1143(6) 0.33134(35) 1.0 Uiso 0.0359(13) 4 H H11 1.0966(9) 0.9484(20) 0.29918(31) 1.0 Uiso 0.0359(13) 4 C C12 0.9319(9) 0.9610(8) 0.32326(22) 1.0 Uiso 0.0300(10) 4 H H13 0.5850(9) 0.9101(25) 0.29898(33) 1.0 Uiso 0.0359(13) 4 H H14 0.7727(25) 0.7192(8) 0.2770(5) 1.0 Uiso 0.0359(13) 4 C C15 0.7520(9) 0.8765(10) 0.27891(22) 1.0 Uiso 0.0300(10) 4 C C16 0.7673(11) 0.9567(9) 0.21064(22) 1.0 Uiso 0.0300(10) 4 H H17 0.9389(10) 0.9345(26) 0.19206(31) 1.0 Uiso 0.0359(13) 4 H H18 0.7314(31) 1.1120(7) 0.2120(5) 1.0 Uiso 0.0359(13) 4 C C19 0.6021(9) 0.8599(11) 0.16552(24) 1.0 Uiso 0.0300(10) 4 H H20 0.6262(28) 0.7031(9) 0.1680(4) 1.0 Uiso 0.0359(13) 4 H H21 0.4298(8) 0.8951(28) 0.18106(34) 1.0 Uiso 0.0359(13) 4 N N22 0.6344(9) 0.9249(7) 0.09724(28) 1.0 Uiso 0.0300(10) 4 H H23 0.4980(23) 0.8891(30) 0.0706(5) 1.0 Uiso 0.0359(13) 4 H H24 0.655(4) 1.0692(9) 0.0964(4) 1.0 Uiso 0.0359(13) 4 O O25 0.4266(9) 0.1756(8) 0.5494(4) 1.0 Uiso 0.0434(26) 4 H H26 0.573(6) 0.134(8) 0.565(4) 1.0 Uiso 0.0520(31) 4 H H27 0.376(5) 0.075(7) 0.5206(21) 1.0 Uiso 0.0520(31) 4 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 24.0 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 N 8.0 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 H 64.0 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 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 6596.0 0.0001516 6577.57666 6577.57666 6612.0 0.0001512 6557.84521 6557.84521 6592.0 0.0001517 6538.76904 6538.76904 6532.0 0.0001531 6520.30322 6520.30322 6453.0 0.0001550 6502.40527 6502.40527 6440.0 0.0001553 6485.03857 6485.03857 6465.0 0.0001547 6468.16406 6468.16406 6360.0 0.0001572 6451.74756 6451.74756 6352.0 0.0001574 6435.75391 6435.75391 6504.0 0.0001538 6420.15283 6420.15283 6452.0 0.0001550 6404.91211 6404.91211 6300.0 0.0001587 6390.00537 6390.00537 6470.0 0.0001546 6375.40381 6375.40381 6278.0 0.0001593 6361.08203 6361.08203 6328.0 0.0001580 6347.01660 6347.01660 6475.0 0.0001544 6333.18311 6333.18311 6288.0 0.0001590 6319.56104 6319.56104 6322.0 0.0001582 6306.13037 6306.13037 6247.0 0.0001601 6292.87061 6292.87061 6302.0 0.0001587 6279.76563 6279.76563 6305.0 0.0001586 6266.79736 6266.79736 6341.0 0.0001577 6253.95068 6253.95068 6247.0 0.0001601 6241.20996 6241.20996 6110.0 0.0001637 6228.56201 6228.56201 6300.0 0.0001587 6215.99512 6215.99512 6092.0 0.0001641 6203.49609 6203.49609 6156.0 0.0001624 6191.05518 6191.05518 6055.0 0.0001652 6178.65967 6178.65967 6053.0 0.0001652 6166.30322 6166.30322 6173.0 0.0001620 6153.97559 6153.97559 6191.0 0.0001615 6141.66846 6141.66846 6145.0 0.0001627 6129.37646 6129.37646 6041.0 0.0001655 6117.09131 6117.09131 6222.0 0.0001607 6104.80811 6104.80811 6066.0 0.0001649 6092.52051 6092.52051 6097.0 0.0001640 6080.22559 6080.22559 6045.0 0.0001654 6067.91797 6067.91797 6004.0 0.0001666 6055.59326 6055.59326 6042.0 0.0001655 6043.25000 6043.25000 6028.0 0.0001659 6030.88379 6030.88379 5938.0 0.0001684 6018.49414 6018.49414 5929.0 0.0001687 6006.07666 6006.07666 6065.0 0.0001649 5993.63232 5993.63232 6101.0 0.0001639 5981.15820 5981.15820 5992.0 0.0001669 5968.65527 5968.65527 6096.0 0.0001640 5956.12158 5956.12158 5911.0 0.0001692 5943.55713 5943.55713 5940.0 0.0001684 5930.96338 5930.96338 5911.0 0.0001692 5918.33936 5918.33936 5871.0 0.0001703 5905.68652 5905.68652 6009.0 0.0001664 5893.00537 5893.00537 5805.0 0.0001723 5880.29688 5880.29688 5843.0 0.0001711 5867.56299 5867.56299 5891.0 0.0001698 5854.80518 5854.80518 5797.0 0.0001725 5842.02393 5842.02393 5827.0 0.0001716 5829.22266 5829.22266 5797.0 0.0001725 5816.40186 5816.40186 5725.0 0.0001747 5803.56543 5803.56543 5713.0 0.0001750 5790.71436 5790.71436 5814.0 0.0001720 5777.85107 5777.85107 5826.0 0.0001716 5764.97852 5764.97852 5673.0 0.0001763 5752.09912 5752.09912 5734.0 0.0001744 5739.21484 5739.21484 5591.0 0.0001789 5726.32959 5726.32959 5617.0 0.0001780 5713.44531 5713.44531 5689.0 0.0001758 5700.56396 5700.56396 5642.0 0.0001772 5687.68994 5687.68994 5618.0 0.0001780 5674.82520 5674.82520 5592.0 0.0001788 5661.97363 5661.97363 5770.0 0.0001733 5649.13672 5649.13672 5652.0 0.0001769 5636.31738 5636.31738 5652.0 0.0001769 5623.52002 5623.52002 5633.0 0.0001775 5610.74658 5610.74658 5704.0 0.0001753 5597.99951 5597.99951 5605.0 0.0001784 5585.28223 5585.28223 5618.0 0.0001780 5572.59814 5572.59814 5523.0 0.0001811 5559.94873 5559.94873 5607.0 0.0001783 5547.33838 5547.33838 5505.0 0.0001817 5534.76758 5534.76758 5462.0 0.0001831 5522.24219 5522.24219 5513.0 0.0001814 5509.76270 5509.76270 5605.0 0.0001784 5497.33154 5497.33154 5406.0 0.0001850 5484.95264 5484.95264 5512.0 0.0001814 5472.62744 5472.62744 5498.0 0.0001819 5460.35889 5460.35889 5486.0 0.0001823 5448.14941 5448.14941 5549.0 0.0001802 5436.00146 5436.00146 5482.0 0.0001824 5423.91602 5423.91602 5455.0 0.0001833 5411.89746 5411.89746 5364.0 0.0001864 5399.94678 5399.94678 5370.0 0.0001862 5388.06641 5388.06641 5379.0 0.0001859 5376.25830 5376.25830 5457.0 0.0001833 5364.52295 5364.52295 5326.0 0.0001878 5352.86426 5352.86426 5471.0 0.0001828 5341.28369 5341.28369 5305.0 0.0001885 5329.78174 5329.78174 5404.0 0.0001850 5318.36133 5318.36133 5383.0 0.0001858 5307.02295 5307.02295 5275.0 0.0001896 5295.76904 5295.76904 5282.0 0.0001893 5284.60107 5284.60107 5379.0 0.0001859 5273.51904 5273.51904 5321.0 0.0001879 5262.52588 5262.52588 5276.0 0.0001895 5251.62158 5251.62158 5200.0 0.0001923 5240.80713 5240.80713 5271.0 0.0001897 5230.08496 5230.08496 5369.0 0.0001863 5219.45459 5219.45459 5289.0 0.0001891 5208.91748 5208.91748 5339.0 0.0001873 5198.47412 5198.47412 5181.0 0.0001930 5188.12549 5188.12549 5088.0 0.0001965 5177.87256 5177.87256 5225.0 0.0001914 5167.71631 5167.71631 5349.0 0.0001870 5157.65430 5157.65430 5205.0 0.0001921 5147.69092 5147.69092 5166.0 0.0001936 5137.82422 5137.82422 5234.0 0.0001911 5128.05469 5128.05469 5093.0 0.0001963 5118.38330 5118.38330 5051.0 0.0001980 5108.80908 5108.80908 5079.0 0.0001969 5099.33350 5099.33350 5027.0 0.0001989 5089.95605 5089.95605 5115.0 0.0001955 5080.67627 5080.67627 5120.0 0.0001953 5071.49463 5071.49463 5151.0 0.0001941 5062.40918 5062.40918 5034.0 0.0001986 5053.42236 5053.42236 5023.0 0.0001991 5044.53271 5044.53271 5240.0 0.0001908 5035.73975 5035.73975 5084.0 0.0001967 5027.04248 5027.04248 5086.0 0.0001966 5018.44141 5018.44141 4991.0 0.0002004 5009.93652 5009.93652 5115.0 0.0001955 5001.52588 5001.52588 5123.0 0.0001952 4993.20947 4993.20947 5037.0 0.0001985 4984.98633 4984.98633 5067.0 0.0001974 4976.85693 4976.85693 4966.0 0.0002014 4968.81934 4968.81934 4945.0 0.0002022 4960.87305 4960.87305 5030.0 0.0001988 4953.01758 4953.01758 4819.0 0.0002075 4945.25195 4945.25195 5018.0 0.0001993 4937.57471 4937.57471 5029.0 0.0001988 4929.98535 4929.98535 5062.0 0.0001976 4922.48340 4922.48340 4962.0 0.0002015 4915.06641 4915.06641 4991.0 0.0002004 4907.73486 4907.73486 4925.0 0.0002030 4900.48682 4900.48682 4950.0 0.0002020 4893.32178 4893.32178 4891.0 0.0002045 4886.23828 4886.23828 4824.0 0.0002073 4879.23438 4879.23438 4972.0 0.0002011 4872.31006 4872.31006 4890.0 0.0002045 4865.46436 4865.46436 4886.0 0.0002047 4858.69482 4858.69482 4827.0 0.0002072 4852.00098 4852.00098 4856.0 0.0002059 4845.38135 4845.38135 4853.0 0.0002061 4838.83496 4838.83496 4869.0 0.0002054 4832.35986 4832.35986 4902.0 0.0002040 4825.95508 4825.95508 4829.0 0.0002071 4819.62012 4819.62012 4863.0 0.0002056 4813.35205 4813.35205 4766.0 0.0002098 4807.15088 4807.15088 4896.0 0.0002042 4801.01514 4801.01514 4845.0 0.0002064 4794.94287 4794.94287 4856.0 0.0002059 4788.93262 4788.93262 4736.0 0.0002111 4782.98340 4782.98340 4894.0 0.0002043 4777.09375 4777.09375 4728.0 0.0002115 4771.26270 4771.26270 4884.0 0.0002048 4765.48877 4765.48877 4722.0 0.0002118 4759.76953 4759.76953 4717.0 0.0002120 4754.10498 4754.10498 4775.0 0.0002094 4748.49268 4748.49268 4800.0 0.0002083 4742.93262 4742.93262 4804.0 0.0002082 4737.42236 4737.42236 4777.0 0.0002093 4731.95996 4731.95996 4707.0 0.0002124 4726.54590 4726.54590 4642.0 0.0002154 4721.17773 4721.17773 4768.0 0.0002097 4715.85400 4715.85400 4703.0 0.0002126 4710.57373 4710.57373 4894.0 0.0002043 4705.33496 4705.33496 4923.0 0.0002031 4700.13770 4700.13770 4733.0 0.0002113 4694.97998 4694.97998 4655.0 0.0002148 4689.86035 4689.86035 4848.0 0.0002063 4684.77734 4684.77734 4755.0 0.0002103 4679.73047 4679.73047 4711.0 0.0002123 4674.71777 4674.71777 4736.0 0.0002111 4669.73828 4669.73828 4741.0 0.0002109 4664.79102 4664.79102 4594.0 0.0002177 4659.87451 4659.87451 4661.0 0.0002145 4654.98779 4654.98779 4605.0 0.0002172 4650.12988 4650.12988 4646.0 0.0002152 4645.29883 4645.29883 4675.0 0.0002139 4640.49512 4640.49512 4626.0 0.0002162 4635.71582 4635.71582 4767.0 0.0002098 4630.96094 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549.80426 546.0 0.001832 546.12537 549.52887 535.0 0.001869 545.76038 549.30463 525.0 0.001905 545.39612 549.14807 531.0 0.001883 545.03351 549.08246 595.0 0.001681 544.67236 549.13928 539.0 0.001855 544.31354 549.35889 536.0 0.001866 543.95679 549.78766 550.0 0.001818 543.60291 550.56110 576.0 0.001736 543.25256 551.55701 548.0 0.001825 542.90564 552.89276 592.0 0.001689 542.56274 554.57721 559.0 0.001789 542.22406 556.58521 569.0 0.001757 541.89026 558.83649 555.0 0.001802 541.56171 561.19397 595.0 0.001681 541.23865 563.43524 562.0 0.001779 540.92151 565.26556 560.0 0.001786 540.61090 566.35809 581.0 0.001721 540.30695 566.48309 579.0 0.001727 540.01007 565.63196 556.0 0.001799 539.72058 564.04211 571.0 0.001751 539.43921 562.19000 558.0 0.001792 539.16602 560.29938 539.0 0.001855 538.90143 558.74908 578.0 0.001730 538.64581 557.84460 563.0 0.001776 538.39978 557.79645 572.0 0.001748 538.16333 558.77686 550.0 0.001818 537.93695 560.89276 582.0 0.001718 537.72101 564.17084 595.0 0.001681 537.51569 568.52368 580.0 0.001724 537.32166 573.76532 591.0 0.001692 537.13898 579.52112 609.0 0.001642 536.96790 585.26379 588.0 0.001701 536.80878 590.37775 614.0 0.001629 536.66199 594.29523 629.0 0.001590 536.52759 596.29846 585.0 0.001709 536.40601 596.99231 588.0 0.001701 536.29742 596.22620 597.0 0.001675 536.20209 594.29291 586.0 0.001706 536.12006 591.48322 614.0 0.001629 536.05170 588.19379 586.0 0.001706 535.99701 584.94244 608.0 0.001645 535.95636 582.25043 560.0 0.001786 535.92969 580.46167 597.0 0.001675 535.91718 579.67853 592.0 0.001689 535.91888 579.75909 588.0 0.001701 535.93488 580.36304 590.0 0.001695 535.96521 581.00397 567.0 0.001764 536.00989 581.13892 593.0 0.001686 536.06903 580.29987 574.0 0.001742 536.14246 578.35547 577.0 0.001733 536.23010 575.57904 576.0 0.001736 536.33197 572.49976 589.0 0.001698 536.44788 569.72247 543.0 0.001842 536.57788 567.66064 584.0 0.001712 536.72150 566.61133 582.0 0.001718 536.87878 566.72052 590.0 0.001695 537.04938 567.93500 556.0 0.001799 537.23322 570.01099 600.0 0.001667 537.42975 572.51013 565.0 0.001770 537.63892 574.85101 560.0 0.001786 537.86017 576.42340 541.0 0.001848 538.09332 576.79993 582.0 0.001718 538.33765 575.88281 575.0 0.001739 538.59314 573.96509 542.0 0.001845 538.85907 571.38159 561.0 0.001783 539.13489 568.74286 531.0 0.001883 539.42023 566.52118 582.0 0.001718 539.71423 565.09064 558.0 0.001792 540.01666 564.63782 572.0 0.001748 540.32648 565.16895 622.0 0.001608 540.64349 566.50903 557.0 0.001795 540.96661 568.48083 588.0 0.001701 541.29517 570.30096 583.0 0.001715 541.62842 571.63434 609.0 0.001642 541.96576 572.09290 540.0 0.001852 542.30585 571.87640 616.0 0.001623 542.64838 570.60651 580.0 0.001724 542.99219 568.96057 588.0 0.001701 543.33655 567.36816 600.0 0.001667 543.68024 566.19684 552.0 0.001812 544.02234 565.68707 575.0 0.001739 544.36200 565.93115 546.0 0.001832 544.69806 566.86353 576.0 0.001736 545.02972 568.19702 561.0 0.001783 545.35547 569.77106 566.0 0.001767 545.67468 571.14423 564.0 0.001773 545.98608 572.02820 553.0 0.001808 546.28857 572.23999 573.0 0.001745 546.58075 571.84216 545.0 0.001835 546.86188 571.01044 550.0 0.001818 547.13074 569.94861 532.0 0.001880 547.38617 568.80048 509.0 0.001965 547.62695 567.61230 578.0 0.001730 547.85211 566.33600 599.0 0.001669 548.06030 564.90314 511.0 0.001957 548.25067 563.30585 563.0 0.001776 548.42181 561.62445 568.0 0.001761 548.57300 559.97272 553.0 0.001808 548.70306 558.25452 535.0 0.001869 548.81091 556.96539 565.0 0.001770 548.89557 555.94293 539.0 0.001855 548.95618 555.05957 545.0 0.001835 548.99188 554.61224 510.0 0.001961 549.00183 554.44305 516.0 0.001938 548.98523 554.55365 566.0 0.001767 548.94141 555.21478 554.0 0.001805 548.86969 556.00085 544.0 0.001838 548.76965 557.21814 532.0 0.001880 548.64087 558.97467 579.0 0.001727 548.48303 561.35938 568.0 0.001761 548.29578 564.42273 552.0 0.001812 548.07916 568.12958 542.0 0.001845 547.83295 572.32275 568.0 0.001761 547.55786 576.80591 608.0 0.001645 547.25372 581.01746 605.0 0.001653 546.92139 584.55481 573.0 0.001745 546.56097 586.96759 600.0 0.001667 546.17432 588.02362 600.0 0.001667 545.76178 587.89783 573.0 0.001745 545.32483 587.13831 637.0 0.001570 544.86517 586.45502 556.0 0.001799 544.38422 586.50854 571.0 0.001751 543.88446 587.78479 585.0 0.001709 543.36810 590.53351 620.0 0.001613 542.83777 594.72803 592.0 0.001689 542.29626 600.07617 610.0 0.001639 541.74750 605.92938 621.0 0.001610 541.19421 611.46686 627.0 0.001595 540.64148 615.90662 622.0 0.001608 540.09271 618.35278 592.0 0.001689 539.55365 618.65198 595.0 0.001681 539.02924 617.23999 597.0 0.001675 538.52533 614.90106 581.0 0.001721 538.04797 612.38623 590.0 0.001695 537.60461 610.17114 587.0 0.001704 537.20197 608.36713 613.0 0.001631 536.84857 606.74310 603.0 0.001658 536.55243 604.80090 592.0 0.001689 536.32312 601.99481 592.0 0.001689 536.17035 598.00775 592.0 0.001689 536.10480 592.91589 609.0 0.001642 536.13776 587.20282 544.0 0.001838 536.28149 581.37122 568.0 0.001761 536.54846 575.96155 564.0 0.001773 536.95294 571.32996 529.0 0.001890 537.50928 567.75616 537.0 0.001862 538.23358 565.42731 591.0 0.001692 539.14111 564.46924 579.0 0.001727 540.25067 564.95013 509.0 0.001965 541.58038 566.89697 548.0 . . . 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 2 o 1191.108 1184.167 0.00 10.28772 24.51 0 1 1 o 573.305 603.240 90.00 6.57714 18.95 0 1 2 o 1353.425 1477.820 -90.00 5.75406 28.06 1 0 1 o 146.660 170.129 90.00 5.70245 3.70 0 0 4 o 900.277 749.129 180.00 5.14386 4.47 1 0 2 o 1022.195 973.407 0.00 5.14082 17.79 0 1 3 o -0.176 8.639 -90.00 4.87871 0.00 1 1 0 o 1902.349 1893.501 -90.00 4.51088 31.95 1 0 3 o 252.212 264.565 90.00 4.48790 2.84 1 1 1 o 1438.856 1404.112 -145.63 4.40623 44.04 0 1 4 o 638.866 591.226 -90.00 4.13278 5.13 1 1 2 o 2528.531 2438.596 112.01 4.13120 60.58 1 0 4 o 0.000 19.557 180.00 3.88708 0.00 1 1 3 o 1485.658 1480.624 52.57 3.76879 25.84 0 1 5 o 287.744 261.033 -90.00 3.53979 1.56 0 2 0 o 2936.274 2928.319 0.00 3.47067 14.32 0 0 6 o 1044.355 1040.160 180.00 3.42924 2.24 0 2 1 o 10850.752 11059.673 0.00 3.42232 100.00 1 1 4 o 321.399 354.125 11.38 3.39151 4.02 1 0 5 o 1288.215 1330.424 90.00 3.38171 6.67 0 2 2 o 89.972 45.611 180.00 3.28857 0.70 0 2 3 o 6092.932 6276.048 0.00 3.09674 38.28 0 1 6 o 0.001 0.001 90.01 3.07451 0.00 1 1 5 o 111.515 94.418 107.03 3.04012 1.01 1 2 0 o 466.999 350.769 -90.00 2.99599 3.33 1 2 1 o 1058.301 1021.305 170.20 2.96473 14.50 1 0 6 o 1019.566 962.819 -180.00 2.96922 3.78 2 0 0 o 1717.136 1664.258 180.00 2.96747 6.01 2 0 1 o 2410.315 2198.310 90.00 2.93708 16.13 0 2 4 o 0.398 0.359 180.00 2.87703 0.00 1 2 2 o 845.337 776.135 -76.80 2.87650 10.21 2 0 2 o 36.347 2.832 180.00 2.85122 0.21 1 2 3 o 540.770 522.648 -82.04 2.74547 5.44 1 1 6 o 819.388 766.710 49.86 2.72995 5.49 2 1 0 o 720.851 689.848 0.00 2.72858 4.21 2 0 3 o 2178.113 2115.236 -90.00 2.72347 10.80 0 1 7 o 2.265 1.762 90.00 2.70667 0.01 2 1 1 o 1099.355 942.067 -85.66 2.70490 12.35 0 2 5 o 1441.457 1080.856 0.00 2.65306 5.36 1 0 7 o 1286.234 1235.081 90.00 2.63401 3.55 2 1 2 o 667.473 632.998 34.15 2.63739 6.78 1 2 4 o 642.541 648.269 -100.17 2.58888 5.24 0 0 8 o 1187.745 936.600 180.00 2.57193 1.35 2 0 4 o 1080.853 899.869 -180.00 2.57041 4.31 2 1 3 o 516.299 420.503 -141.77 2.53531 4.45 1 1 7 o 92.953 33.560 140.28 2.46266 0.47 0 2 6 o 42.976 13.675 180.00 2.43935 0.12 0 1 8 o 1.580 1.400 -90.00 2.41170 0.00 1 2 5 o 481.026 436.354 -46.47 2.42207 3.10 2 1 4 o 2111.716 1970.023 64.80 2.41045 15.09 2 0 5 o 1838.084 1666.693 -90.00 2.40692 5.89 1 0 8 o 159.382 211.760 -180.00 2.35987 0.34 0 3 1 o 1739.145 1788.690 90.00 2.29928 6.88 2 1 5 o 652.430 565.014 -155.98 2.27409 3.79 0 3 2 o 16.601 14.963 90.00 2.25739 0.06 1 2 6 o 12.876 11.951 16.43 2.25621 0.07 2 2 0 o 735.379 699.113 180.00 2.25544 2.82 0 2 7 o 0.135 0.109 -180.00 2.24302 0.00 2 2 1 o 126.700 106.066 -165.71 2.24201 0.95 2 0 6 o 670.184 555.326 0.00 2.24395 1.69 1 1 8 o 1173.947 1122.630 81.00 2.23428 4.63 2 2 2 o 1633.904 1472.571 112.68 2.20312 11.33 0 3 3 o 192.123 226.318 90.00 2.19238 0.63 0 1 9 o 2571.075 2902.844 90.00 2.17142 4.31 1 3 0 o 892.380 864.181 -90.00 2.15575 3.09 1 3 1 o 315.082 312.585 -117.22 2.14401 2.13 2 2 3 o 86.081 81.807 -76.24 2.14256 0.54 2 1 6 o 282.144 300.342 52.54 2.13516 1.33 1 0 9 o 54.198 61.643 90.00 2.13336 0.09 0 3 4 o 8.136 7.776 -90.00 2.11013 0.02 1 3 2 o 701.240 668.772 -131.10 2.10992 4.42 1 2 7 o 797.445 743.545 141.83 2.09817 3.26 2 0 7 o 0.045 0.056 90.00 2.08830 0.00 0 2 8 o 218.333 183.240 180.00 2.06639 0.38 0 0 10 o 1067.915 1146.458 0.00 2.05754 0.74 2 2 4 o 69.959 58.200 133.90 2.06560 0.37 1 3 3 o 128.819 154.419 126.19 2.05655 0.73 1 1 9 o 59.177 128.696 73.35 2.03922 0.19 0 3 5 o 0.010 0.008 -89.99 2.01683 0.00 2 1 7 o 171.332 235.698 116.97 1.99976 0.66 1 3 4 o 15.331 51.549 149.19 1.98820 0.08 0 1 10 o 16.535 13.376 -90.00 1.97270 0.02 2 2 5 o 577.536 439.261 -146.14 1.97784 2.60 3 0 1 o 239.129 204.388 90.00 1.96923 0.67 1 2 8 o 379.916 270.876 149.70 1.95149 1.24 1 0 10 o 172.422 155.561 0.00 1.94403 0.23 2 0 8 o 34.330 32.626 180.00 1.94354 0.06 3 0 2 o 3.631 3.726 180.00 1.94272 0.01 0 3 6 o 291.503 445.925 -90.00 1.91802 0.58 1 3 5 o 66.323 45.574 -101.69 1.90958 0.28 0 2 9 o 208.889 145.328 -180.00 1.90918 0.30 3 1 0 o 42.834 39.145 90.00 1.90255 0.11 3 0 3 o 153.831 138.692 90.00 1.90081 0.37 3 1 1 o 354.660 415.604 0.53 1.89447 1.81 2 2 6 o 838.545 747.149 -58.20 1.88439 3.17 1 1 10 o 47.027 53.551 -2.37 1.87200 0.12 2 1 8 o 371.427 417.193 160.02 1.87156 1.15 3 1 2 o 4.073 4.634 67.84 1.87083 0.02 3 0 4 o 0.082 4.698 0.00 1.84646 0.00 3 1 3 o 505.899 440.191 -9.94 1.83332 2.24 1 3 6 o 109.508 163.734 120.58 1.82508 0.40 2 3 0 o 75.484 121.494 0.00 1.82467 0.18 0 3 7 o 0.547 0.670 -90.00 1.81808 0.00 2 3 1 o 372.707 457.767 -70.53 1.81754 1.73 1 2 9 o 288.346 358.747 -171.25 1.81746 0.79 0 1 11 o 24.262 62.394 90.00 1.80607 0.03 2 0 9 o 11.760 37.279 -90.00 1.81103 0.02 2 3 2 o 296.946 406.582 -40.06 1.79663 1.31 2 2 7 o 56.736 58.730 -9.41 1.78936 0.18 1 0 11 o 2.316 2.215 90.00 1.78399 0.00 3 1 4 o 632.016 589.974 70.96 1.78441 2.49 3 0 5 o 806.338 792.317 -90.00 1.78297 1.49 0 2 10 o 428.088 514.394 0.00 1.76990 0.50 2 3 3 o 113.417 158.096 -90.10 1.76333 0.46 2 1 9 o 25.409 29.785 100.76 1.75237 0.06 1 3 7 o 86.819 84.040 -5.11 1.73834 0.26 0 4 0 o 3414.616 3719.016 180.00 1.73533 3.57 0 4 1 o 548.470 565.609 0.00 1.72919 1.12 1 1 11 o 666.013 675.385 163.76 1.72784 1.36 0 3 8 o 1188.998 1254.062 -90.00 1.72014 1.62 3 1 5 o 664.439 668.707 80.94 1.72691 2.31 0 0 12 o 0.003 0.003 180.00 1.71462 0.00 2 3 4 o 156.607 162.094 33.32 1.71968 0.57 3 2 0 o 8.695 8.649 -90.00 1.71870 0.02 3 2 1 o 5.656 6.525 5.68 1.71274 0.02 0 4 2 o 303.107 338.372 180.00 1.71116 0.60 3 0 6 o 53.734 59.869 180.00 1.71361 0.09 1 2 10 o 369.990 422.805 15.73 1.69608 0.82 2 2 8 o 58.324 66.670 -42.27 1.69576 0.16 3 2 2 o 178.781 209.720 72.24 1.69521 0.69 2 0 10 o 95.130 244.189 180.00 1.69086 0.11 0 4 3 o -0.648 21.926 0.00 1.68232 0.00 0 1 12 o 42.216 45.394 -90.00 1.66459 0.04 2 3 5 o 85.435 118.731 16.33 1.66805 0.28 3 2 3 o 94.376 106.623 2.91 1.66715 0.34 1 4 0 o 34.521 37.669 90.00 1.66559 0.07 1 4 1 o 104.344 179.198 140.43 1.66016 0.40 3 1 6 o 534.235 517.768 -46.76 1.66366 1.61 1 3 8 o 49.494 79.226 112.58 1.65214 0.13 0 2 11 o 333.869 384.436 0.00 1.64658 0.32 1 0 12 o 1078.062 1240.023 0.00 1.64725 0.95 0 4 4 o 106.633 125.000 0.00 1.64428 0.18 1 4 2 o 396.498 465.053 145.85 1.64418 1.43 2 1 10 o 134.086 157.768 -168.59 1.64282 0.28 3 0 7 o 564.067 696.713 -90.00 1.64121 0.77 0 3 9 o 34.339 55.855 90.00 1.62624 0.04 3 2 4 o 1624.256 1795.898 47.24 1.63012 5.32 1 4 3 o 6.794 44.756 -111.24 1.61855 0.02 2 3 6 o 194.062 337.187 -83.09 1.61083 0.56 1 1 12 o -2.429 129.180 170.32 1.60274 0.00 2 2 9 o -0.222 4.602 36.87 1.60559 0.00 0 4 5 o -0.040 6.167 0.00 1.59897 0.00 3 1 7 o -1.610 85.253 124.13 1.59717 0.00 1 2 11 o 455.063 573.101 -169.40 1.58665 0.84 1 4 4 o 156.318 275.116 -157.37 1.58459 0.49 3 2 5 o 41.105 51.699 -87.12 1.58594 0.12 2 0 11 o 0.018 0.040 90.00 1.58237 0.00 1 3 9 o 272.240 398.954 58.73 1.56842 0.59 3 0 8 o 62.362 78.941 -180.00 1.56809 0.07 0 4 6 o 74.956 86.919 0.00 1.54837 0.10 2 3 7 o 728.757 760.461 7.53 1.55026 1.80 1 4 5 o 189.822 215.404 -105.56 1.54392 0.53 0 1 13 o 1.450 1.531 90.00 1.54312 0.00 2 1 11 o 69.092 70.246 67.01 1.54279 0.12 0 3 10 o 850.673 834.182 90.00 1.53755 0.81 0 2 12 o 79.094 79.111 0.00 1.53725 0.06 3 2 6 o 96.376 98.097 103.49 1.53652 0.25 1 0 13 o 97.992 73.976 -90.00 1.52928 0.07 3 1 8 o 166.565 115.993 -45.66 1.52954 0.37 2 2 10 o 14.496 3.954 60.07 1.52006 0.03 3 3 0 o -0.183 2.657 -90.00 1.50363 0.00 3 3 1 o 0.851 1.405 148.27 1.49963 0.00 1 4 6 o 278.384 430.800 -56.51 1.49822 0.69 2 4 0 o 65.109 98.885 0.00 1.49800 0.10 0 4 7 o 5.819 8.256 180.00 1.49434 0.01 2 4 1 o 84.268 121.103 -154.98 1.49404 0.25 1 1 13 o 51.275 83.034 152.00 1.49346 0.07 1 3 10 o 69.059 93.208 -22.36 1.48841 0.13 2 3 8 o 1.720 2.321 -24.27 1.48819 0.00 1 2 12 o 103.352 138.676 36.89 1.48814 0.16 3 0 9 o 13.412 17.855 -90.00 1.49597 0.01 3 3 2 o 11.226 14.934 -64.29 1.48782 0.03 2 4 2 o 11.293 9.141 63.68 1.48236 0.03 2 0 12 o 9.420 10.299 0.00 1.48461 0.01 4 0 0 o 171.858 158.064 180.00 1.48373 0.13 3 2 7 o 81.689 76.816 -69.36 1.48368 0.18 4 0 1 o 606.174 437.559 90.00 1.47989 0.87 0 0 14 o 29.584 34.568 180.00 1.46967 0.01 3 3 3 o 78.272 90.914 -126.51 1.46874 0.21 2 4 3 o 435.842 452.917 126.42 1.46349 1.18 4 0 2 o 165.417 195.588 180.00 1.46854 0.23 0 3 11 o 0.647 0.319 90.00 1.45462 0.00 3 1 9 o 47.002 48.393 151.18 1.46239 0.09 2 1 12 o 437.582 326.718 -43.59 1.45178 0.65 1 4 7 o 5.163 4.395 124.91 1.44911 0.01 4 1 0 o 0.566 0.451 0.00 1.45096 0.00 0 2 13 o 162.363 132.535 0.00 1.44005 0.11 4 1 1 o 20.663 15.268 66.80 1.44736 0.06 3 3 4 o 267.517 225.691 -32.81 1.44323 0.67 4 0 3 o 28.371 25.384 90.00 1.45019 0.04 0 1 14 o 5.266 3.972 -90.00 1.43780 0.00 2 2 11 o 174.676 144.338 123.45 1.43979 0.28 0 4 8 o 229.552 182.962 180.00 1.43851 0.23 2 4 4 o 75.543 60.435 -19.64 1.43825 0.19 4 1 2 o 58.979 39.959 -118.43 1.43674 0.15 1 0 14 o 398.883 294.126 0.00 1.42658 0.25 2 3 9 o 0.357 0.275 -125.18 1.42612 0.00 3 2 8 o 136.898 74.851 -95.73 1.42900 0.27 3 0 10 o 50.752 40.823 -180.00 1.42607 0.04 4 0 4 o 550.816 480.315 0.00 1.42561 0.67 4 1 3 o 40.417 19.954 -80.57 1.41954 0.10 1 3 11 o 156.111 172.451 53.20 1.41280 0.25 3 3 5 o 264.331 292.204 141.62 1.41230 0.61 2 4 5 o 421.231 491.664 138.41 1.40763 0.97 1 2 13 o 23.188 35.961 76.52 1.39945 0.03 1 1 14 o 279.139 334.420 -150.49 1.39738 0.34 1 4 8 o 27.858 33.787 170.62 1.39803 0.05 2 0 13 o 360.802 454.414 -90.00 1.39651 0.24 3 1 10 o 91.409 105.384 -136.59 1.39689 0.15 4 1 4 o 69.437 81.247 -92.09 1.39646 0.16 4 0 5 o 162.479 226.678 90.00 1.39578 0.19 0 4 9 o 331.598 268.079 -180.00 1.38223 0.29 0 5 1 o 0.653 0.593 90.00 1.38512 0.00 0 3 12 o 250.881 208.532 90.00 1.37759 0.18 3 3 6 o 122.874 103.283 1.61 1.37707 0.26 0 5 2 o 240.971 211.675 90.00 1.37580 0.29 3 2 9 o 17.190 15.304 -113.65 1.37378 0.03 2 4 6 o 171.712 154.974 -87.21 1.37274 0.36 2 1 13 o 158.122 170.195 -140.86 1.36908 0.20 2 3 10 o 58.588 45.003 -30.82 1.36518 0.09 2 2 12 o 148.491 112.953 43.89 1.36497 0.20 4 1 5 o 30.453 36.171 129.52 1.36839 0.07 4 2 0 o 21.703 15.890 0.00 1.36429 0.03 4 2 1 o 21.304 37.664 -126.11 1.36130 0.05 0 5 3 o 14.045 32.652 90.00 1.36067 0.02 0 2 14 o 21.206 34.323 0.00 1.35334 0.01 3 0 11 o 19.727 102.497 90.00 1.35916 0.02 4 0 6 o 28.549 40.680 -180.00 1.36174 0.03 4 2 2 o 95.475 103.250 103.55 1.35245 0.22 1 5 0 o 15.399 16.881 -90.00 1.35178 0.02 1 4 9 o 234.372 295.839 -166.52 1.34620 0.40 0 1 15 o 24.673 32.141 90.00 1.34567 0.01 1 5 1 o 239.407 272.874 -36.69 1.34887 0.56