#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:09:08 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1201 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000018.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_1000018 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 'C12 H29.99 N4 O5' _chemical_formula_weight 310.39 _space_group_IT_number 5 _space_group_name_Hall 'C 2y' _space_group_name_H-M_alt 'C 1 2 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2 1' _audit_creation_date 2016-01-18T14:37 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2016-01-18T14:37 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 101.078(4) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 9.53090(27) _cell_length_b 5.21728(17) _cell_length_c 17.6011(8) _cell_volume 858.91(6) _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 2016-01-18T14:37|LYSDP2|| _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.01707 _pd_meas_2theta_range_max 69.98489 _pd_meas_2theta_range_min 4.0 _pd_meas_number_of_points 3867 _pd_phase_name 'L-Lysine hemihydrate' _pd_proc_2theta_range_inc 0.01707 _pd_proc_2theta_range_max 69.98575 _pd_proc_2theta_range_min 4.00086 _pd_proc_info_datetime 2016-01-18T14:37:42 _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: 1797.31 2: -1991.15 3: 786.150 4: -224.043 5: 116.991 6: -132.952 7: 167.022 8: -193.461 9: 190.479 10: -120.123 11: 17.6307 12: 75.5890 13: -108.775 14: 67.2565 15: -7.10830 16: -9.06808 17: 4.37880 18: -6.83940 19: 3.54888 20: 23.3796 21: -41.6083 22: 29.2813 23: -9.49371 24: -9.88824 25: 22.6872 26: -22.7304 27: 12.9605 28: -4.17760 29: -2.28639 30: 1.45563 31: 7.45211 32: -9.36789 33: 1.43817 34: 3.81944 35: -2.33699 36: -3.77004 ; _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) = 57.284 #2(GV) = 26.894 #3(GW) = 0.355 #4(GP) = 0.000 #5(LX) = 1.837 #6(LY) = 0.638 #7(S/L) = 0.0190 #8(H/L) = 0.0192 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.163 #15(L22) = 0.800 #16(L33) = 0.081 #17(L12) = -0.095 #18(L13) = 0.074 #19(L23) = -0.067 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 0.0235 _pd_proc_ls_prof_wR_expected 0.0245 _pd_proc_ls_prof_wR_factor 0.0313 _pd_proc_number_of_points 3867 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.37 _refine_ls_matrix_type full _refine_ls_number_parameters 114 _refine_ls_number_restraints 105 _refine_ls_R_Fsqd_factor 0.24366 _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.345 _reflns_d_resolution_low 17.273 _reflns_limit_h_max 7 _reflns_limit_h_min 0 _reflns_limit_k_max 3 _reflns_limit_k_min 0 _reflns_limit_l_max 13 _reflns_limit_l_min -13 _reflns_number_total 217 _cod_data_source_file jp5b12420_si_002.cif _cod_data_source_block LYSDP2_publ _cod_original_sg_symbol_H-M 'C 2' _cod_database_code 1000018 _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,-z 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+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 0.0000(8) -0.4292(15) 0.10989(35) 1.0 Uiso 0.0728(22) 4 O O2 -0.0807(7) -0.0434(16) 0.07078(31) 1.0 Uiso 0.0728(22) 4 C C3 0.0174(6) -0.2003(11) 0.09814(23) 1.0 Uiso 0.0728(22) 4 N N4 0.1709(10) 0.1546(16) 0.0788(5) 1.0 Uiso 0.0728(22) 4 H H5 0.1656(26) 0.1265(24) 0.0203(5) 1.0 Uiso 0.0874(27) 4 H H6 0.2636(13) 0.2525(23) 0.1017(11) 1.0 Uiso 0.0874(27) 4 H H7 0.0835(14) 0.2602(18) 0.0873(11) 1.0 Uiso 0.0874(27) 4 H H8 0.2421(6) -0.2289(18) 0.0947(4) 1.0 Uiso 0.0874(27) 4 C C9 0.1708(6) -0.0971(13) 0.11792(24) 1.0 Uiso 0.0728(22) 4 H H10 0.2292(23) -0.2618(22) 0.2317(5) 1.0 Uiso 0.0874(27) 4 H H11 0.3309(7) 0.016(4) 0.2158(6) 1.0 Uiso 0.0874(27) 4 C C12 0.2234(9) -0.0701(17) 0.20533(25) 1.0 Uiso 0.0728(22) 4 H H13 0.0198(9) 0.009(5) 0.2353(11) 1.0 Uiso 0.0874(27) 4 H H14 0.1184(28) 0.2879(29) 0.2168(8) 1.0 Uiso 0.0874(27) 4 C C15 0.1266(10) 0.0968(19) 0.24363(26) 1.0 Uiso 0.0728(22) 4 C C16 0.1855(14) 0.1230(23) 0.32943(26) 1.0 Uiso 0.0728(22) 4 H H17 0.2945(8) 0.202(6) 0.3378(11) 1.0 Uiso 0.0874(27) 4 H H18 0.189(4) -0.0671(33) 0.3567(8) 1.0 Uiso 0.0874(27) 4 C C19 0.0937(7) 0.2989(19) 0.36707(24) 1.0 Uiso 0.0728(22) 4 H H20 0.0904(25) 0.4891(27) 0.3399(6) 1.0 Uiso 0.0874(27) 4 H H21 -0.0152(8) 0.220(5) 0.3588(8) 1.0 Uiso 0.0874(27) 4 N N22 0.1511(7) 0.3234(15) 0.44984(15) 1.0 Uiso 0.0728(22) 4 H H23 0.2090(14) 0.1660(20) 0.4688(4) 0.333 Uiso 0.0874(27) 4 H H24 0.2143(16) 0.4800(20) 0.4594(5) 0.333 Uiso 0.0874(27) 4 H H25 0.0697(10) 0.341(4) 0.4786(4) 0.333 Uiso 0.0874(27) 4 H H26 0.2588(6) 0.331(7) 0.4587(4) 0.333 Uiso 0.0874(27) 4 H H27 0.1208(34) 0.1709(23) 0.4780(8) 0.333 Uiso 0.0874(27) 4 H H28 0.1134(28) 0.4855(25) 0.4699(4) 0.333 Uiso 0.0874(27) 4 O O29 0.0 0.8207(24) 0.5 1.0 Uiso 0.094(9) 2 H H30 0.039(4) 0.6687(28) 0.4806(22) 0.333 Uiso 0.113(11) 4 H H31 -0.10213(24) 0.810(9) 0.4813(8) 0.333 Uiso 0.113(11) 4 H H32 0.032(4) 0.9625(23) 0.4724(24) 0.333 Uiso 0.113(11) 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 10.0 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 59.988 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 5478.0 0.0001825 5483.22900 5483.22900 5370.0 0.0001862 5466.56055 5466.56055 5308.0 0.0001884 5451.50342 5451.50342 5532.0 0.0001808 5437.87939 5437.87939 5445.0 0.0001837 5425.52637 5425.52637 5462.0 0.0001831 5414.29248 5414.29248 5309.0 0.0001884 5404.03418 5404.03418 5464.0 0.0001830 5394.62061 5394.62061 5327.0 0.0001877 5385.92822 5385.92822 5288.0 0.0001891 5377.84424 5377.84424 5287.0 0.0001891 5370.26465 5370.26465 5319.0 0.0001880 5363.09082 5363.09082 5279.0 0.0001894 5356.23486 5356.23486 5271.0 0.0001897 5349.61328 5349.61328 5149.0 0.0001942 5343.15234 5343.15234 5371.0 0.0001862 5336.78320 5336.78320 5369.0 0.0001863 5330.44189 5330.44189 5233.0 0.0001911 5324.07275 5324.07275 5075.0 0.0001970 5317.62256 5317.62256 5376.0 0.0001860 5311.04590 5311.04590 5199.0 0.0001923 5304.30078 5304.30078 5175.0 0.0001932 5297.34961 5297.34961 5257.0 0.0001902 5290.15869 5290.15869 5271.0 0.0001897 5282.70068 5282.70068 5248.0 0.0001905 5274.94775 5274.94775 5341.0 0.0001872 5266.87939 5266.87939 5257.0 0.0001902 5258.47559 5258.47559 5238.0 0.0001909 5249.72021 5249.72021 5252.0 0.0001904 5240.60254 5240.60254 5306.0 0.0001885 5231.10986 5231.10986 5226.0 0.0001914 5221.23486 5221.23486 5159.0 0.0001938 5210.97168 5210.97168 5327.0 0.0001877 5200.31641 5200.31641 5314.0 0.0001882 5189.26807 5282.48486 5343.0 0.0001872 5177.82568 5284.65137 5541.0 0.0001805 5165.99072 5294.14258 5353.0 0.0001868 5153.76855 5319.82178 5436.0 0.0001840 5141.16016 5369.42725 5575.0 0.0001794 5128.17480 5438.28125 5599.0 0.0001786 5114.81641 5532.43750 5746.0 0.0001740 5101.09619 5628.19336 5596.0 0.0001787 5087.01953 5743.98535 5724.0 0.0001747 5072.59863 5860.44092 6058.0 0.0001651 5057.84326 5989.81201 5957.0 0.0001679 5042.76367 6136.34375 6012.0 0.0001663 5027.37402 6277.25586 6299.0 0.0001588 5011.68359 6458.85303 6574.0 0.0001521 4995.70703 6625.13330 6590.0 0.0001517 4979.45605 6831.72559 6859.0 0.0001458 4962.94580 7053.79883 6982.0 0.0001432 4946.18896 7281.12256 7394.0 0.0001352 4929.19922 7567.09619 7652.0 0.0001307 4911.99023 7861.54004 7986.0 0.0001252 4894.57715 8193.19629 8499.0 0.0001177 4876.97363 8594.34668 8845.0 0.0001131 4859.19287 9039.05273 9392.0 0.0001065 4841.25049 9550.20703 10249.0 0.0000976 4823.15967 10168.05957 10884.0 0.0000919 4804.93506 10916.57910 11712.0 0.0000854 4786.59033 11837.64648 12968.0 0.0000771 4768.13867 13014.47363 14429.0 0.0000693 4749.59473 14602.58301 17040.0 0.0000587 4730.97119 16906.21680 20192.0 0.0000495 4712.28125 20208.77344 23451.0 0.0000426 4693.53857 23361.69922 21661.0 0.0000462 4674.75342 21861.47461 14955.0 0.0000669 4655.94189 14663.51758 9081.0 0.0001101 4637.11377 9178.06445 6580.0 0.0001520 4618.28223 6828.81006 5919.0 0.0001689 4599.45654 5948.62451 5445.0 0.0001837 4580.65088 5529.18555 5364.0 0.0001864 4561.87354 5272.75049 5259.0 0.0001902 4543.13867 5097.46436 5055.0 0.0001978 4524.45117 4969.73535 4862.0 0.0002057 4505.82568 4871.98047 4663.0 0.0002145 4487.27100 4794.08057 4549.0 0.0002198 4468.79492 4729.88867 4502.0 0.0002221 4450.40674 4675.49268 4405.0 0.0002270 4432.11475 4628.30273 4462.0 0.0002241 4413.92871 4586.55225 4457.0 0.0002244 4395.85449 4548.99561 4446.0 0.0002249 4377.90137 4514.73975 4356.0 0.0002296 4360.07568 4483.12744 4316.0 0.0002317 4342.38281 4453.66455 4226.0 0.0002366 4324.83203 4425.98242 4270.0 0.0002342 4307.42773 4399.79150 4276.0 0.0002339 4290.17627 4374.86719 4250.0 0.0002353 4273.08252 4273.08252 4185.0 0.0002389 4256.15234 4256.15234 4279.0 0.0002337 4239.39014 4239.39014 4099.0 0.0002440 4222.80078 4222.80078 4142.0 0.0002414 4206.38916 4206.38916 4203.0 0.0002379 4190.15625 4190.15625 4171.0 0.0002398 4174.10840 4174.10840 4052.0 0.0002468 4158.24854 4158.24854 4086.0 0.0002447 4142.57910 4142.57910 4092.0 0.0002444 4127.10352 4127.10352 4165.0 0.0002401 4111.82275 4111.82275 4047.0 0.0002471 4096.74072 4096.74072 4041.0 0.0002475 4081.85864 4081.85864 4089.0 0.0002446 4067.17871 4067.17871 4012.0 0.0002493 4052.70142 4052.70142 3993.0 0.0002504 4038.42798 4038.42798 4116.0 0.0002430 4024.36060 4024.36060 3895.0 0.0002567 4010.49878 4010.49878 4007.0 0.0002496 3996.84375 3996.84375 3955.0 0.0002528 3983.39526 3983.39526 3909.0 0.0002558 3970.15381 3970.15381 3861.0 0.0002590 3957.11987 3957.11987 3939.0 0.0002539 3944.29175 3944.29175 3911.0 0.0002557 3931.67114 3931.67114 3764.0 0.0002657 3919.25439 3919.25439 3911.0 0.0002557 3907.04321 3907.04321 3853.0 0.0002595 3895.03589 3895.03589 3912.0 0.0002556 3883.23071 3883.23071 3842.0 0.0002603 3871.62793 3871.62793 3866.0 0.0002587 3860.22437 3860.22437 3816.0 0.0002621 3849.01929 3849.01929 3879.0 0.0002578 3838.01172 3838.01172 3865.0 0.0002587 3827.19897 3827.19897 3801.0 0.0002631 3816.57983 3816.57983 3777.0 0.0002648 3806.15063 3806.15063 3857.0 0.0002593 3795.91113 3795.91113 3756.0 0.0002662 3785.85864 3785.85864 3808.0 0.0002626 3775.99048 3775.99048 3760.0 0.0002660 3766.30420 3766.30420 3830.0 0.0002611 3756.79834 3756.79834 3823.0 0.0002616 3747.46924 3747.46924 3674.0 0.0002722 3738.31494 3738.31494 3750.0 0.0002667 3729.33252 3729.33252 3761.0 0.0002659 3720.51855 3720.51855 3683.0 0.0002715 3711.87158 3711.87158 3630.0 0.0002755 3703.38794 3703.38794 3701.0 0.0002702 3695.06543 3695.06543 3747.0 0.0002669 3686.90015 3686.90015 3677.0 0.0002720 3678.88940 3678.88940 3725.0 0.0002685 3671.03101 3671.03101 3708.0 0.0002697 3663.32129 3663.32129 3655.0 0.0002736 3655.75757 3655.75757 3617.0 0.0002765 3648.33594 3648.33594 3603.0 0.0002775 3641.05396 3641.05396 3653.0 0.0002737 3633.90894 3633.90894 3646.0 0.0002743 3626.89722 3626.89722 3716.0 0.0002691 3620.01563 3620.01563 3569.0 0.0002802 3613.26172 3613.26172 3703.0 0.0002701 3606.63184 3606.63184 3544.0 0.0002822 3600.12305 3600.12305 3711.0 0.0002695 3593.73242 3593.73242 3667.0 0.0002727 3587.45679 3587.45679 3555.0 0.0002813 3581.29272 3581.29272 3698.0 0.0002704 3575.23730 3575.23730 3519.0 0.0002842 3569.28833 3569.28833 3701.0 0.0002702 3563.44189 3563.44189 3652.0 0.0002738 3557.69531 3557.69531 3598.0 0.0002779 3552.04590 3552.04590 3527.0 0.0002835 3546.49023 3546.49023 3475.0 0.0002878 3541.02563 3541.02563 3443.0 0.0002904 3535.64990 3535.64990 3502.0 0.0002856 3530.35889 3530.35889 3511.0 0.0002848 3525.15063 3525.15063 3481.0 0.0002873 3520.02271 3520.02271 3483.0 0.0002871 3514.97168 3514.97168 3536.0 0.0002828 3509.99561 3509.99561 3552.0 0.0002815 3505.09082 3505.09082 3539.0 0.0002826 3500.25562 3500.25562 3433.0 0.0002913 3495.48755 3495.48755 3541.0 0.0002824 3490.78345 3490.78345 3446.0 0.0002902 3486.14136 3486.14136 3505.0 0.0002853 3481.55835 3481.55835 3531.0 0.0002832 3477.03247 3477.03247 3413.0 0.0002930 3472.56177 3472.56177 3455.0 0.0002894 3468.14331 3468.14331 3410.0 0.0002933 3463.77539 3463.77539 3463.0 0.0002888 3459.45532 3459.45532 3570.0 0.0002801 3455.18164 3455.18164 3448.0 0.0002900 3450.95215 3450.95215 3499.0 0.0002858 3446.76465 3446.76465 3481.0 0.0002873 3442.61670 3442.61670 3459.0 0.0002891 3438.50732 3438.50732 3483.0 0.0002871 3434.43408 3434.43408 3444.0 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433.75003 410.0 0.002439 429.20258 433.93701 435.0 0.002299 429.21509 434.06775 417.0 0.002398 429.21591 434.15582 432.0 0.002315 429.20450 434.22000 440.0 0.002273 429.18057 434.25089 423.0 0.002364 429.14365 434.22653 423.0 0.002364 429.09363 434.18076 427.0 0.002342 429.03027 434.07233 406.0 0.002463 428.95349 433.88956 418.0 0.002392 428.86337 433.63565 412.0 0.002427 428.75977 433.34131 413.0 0.002421 428.64307 433.01071 443.0 0.002257 428.51343 432.68616 466.0 0.002146 428.37143 432.39648 464.0 0.002155 428.21738 432.16635 436.0 0.002294 428.05188 432.01917 427.0 0.002342 427.87567 431.97531 440.0 0.002273 427.68979 432.05344 438.0 0.002283 427.49490 432.26828 453.0 0.002208 427.29236 432.62897 422.0 0.002370 427.08319 433.13867 455.0 0.002198 426.86899 433.79062 409.0 0.002445 426.65106 434.56934 429.0 0.002331 426.43106 435.41269 454.0 0.002203 426.21057 436.34161 429.0 0.002331 425.99182 437.26016 454.0 0.002203 425.77640 438.10025 465.0 0.002151 425.56668 438.80374 419.0 0.002387 425.36472 439.35312 447.0 0.002237 425.17282 439.78635 485.0 0.002062 424.99359 440.17972 448.0 0.002232 424.82922 440.61661 454.0 0.002203 424.68253 441.15540 398.0 0.002513 424.55594 441.81436 475.0 0.002105 424.45230 442.56250 445.0 0.002247 424.37402 443.32236 438.0 0.002283 424.32401 443.97214 434.0 0.002304 424.30478 444.37109 403.0 0.002481 424.31900 444.40012 457.0 0.002188 424.36914 444.00879 416.0 0.002404 424.45755 443.23190 423.0 0.002364 424.58670 442.16782 414.0 0.002415 424.75824 440.93951 412.0 0.002427 424.97427 439.65738 417.0 0.002398 425.23627 438.40924 413.0 0.002421 425.54535 437.26654 432.0 0.002315 425.90253 436.25009 421.0 0.002375 426.30777 435.39792 438.0 0.002283 426.76102 434.73105 396.0 0.002525 427.26147 434.26212 387.0 0.002584 427.80786 433.99310 451.0 0.002217 428.39709 433.91928 382.0 0.002618 429.02716 434.03009 416.0 0.002404 429.69278 434.31100 425.0 0.002353 430.38992 434.74683 380.0 0.002632 431.11127 435.31973 415.0 0.002410 431.84933 436.01166 399.0 0.002506 432.59500 436.80396 445.0 0.002247 433.33768 437.67661 388.0 0.002577 434.06387 438.62268 401.0 0.002494 434.76031 439.58908 464.0 0.002155 435.40918 440.56281 453.0 0.002208 435.99265 441.51443 429.0 0.002331 436.48840 442.40686 455.0 0.002198 436.87262 443.19983 479.0 0.002088 437.11807 443.84677 431.0 0.002320 437.19440 444.32440 432.0 0.002315 437.06778 444.53922 440.0 0.002273 436.70093 444.49057 397.0 0.002519 436.05154 444.12399 387.0 0.002584 435.07431 443.42184 404.0 0.002475 433.71768 442.34500 445.0 0.002247 431.92801 440.83826 419.0 0.002387 429.64206 438.81958 448.0 . . . 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 2209.822 2262.581 0.00 17.27319 100.00 0 0 2 o 956.573 833.505 0.00 8.63659 10.79 0 0 3 o 689.214 1089.738 180.00 5.75773 3.42 2 0 -1 o 7693.378 8087.469 0.00 4.75024 25.44 2 0 0 o 190.437 114.965 0.00 4.67666 0.62 1 1 0 o 1075.017 997.983 2.61 4.55637 6.51 1 1 -1 o 4696.598 4331.223 -6.18 4.51103 27.84 2 0 -2 o 481.167 427.686 0.00 4.48946 1.42 0 0 4 o 2420.533 2211.190 180.00 4.31830 6.57 1 1 1 o 4346.856 4153.433 -112.28 4.30737 23.45 2 0 1 o 3471.229 3298.113 180.00 4.31007 9.33 1 1 -2 o 2605.700 2591.982 -64.23 4.19525 13.32 2 0 -3 o 1.100 72.561 0.00 4.02860 0.00 1 1 2 o 237.688 374.529 159.05 3.88275 1.03 2 0 2 o 2728.305 2923.184 0.00 3.81683 5.74 1 1 -3 o 4437.490 3803.034 101.95 3.74773 17.90 2 0 -4 o 550.443 933.015 180.00 3.52848 1.00 0 0 5 o 5153.436 6068.945 180.00 3.45464 8.80 1 1 3 o 615.483 662.643 8.96 3.42056 2.06 2 0 3 o 496.159 769.202 180.00 3.33041 0.79 1 1 -4 o 1017.229 1050.393 43.99 3.29189 3.12 2 0 -5 o 1728.090 1350.878 180.00 3.07543 2.30 1 1 4 o 743.523 335.008 -27.29 2.99734 1.86 2 0 4 o 79.753 75.574 180.00 2.90648 0.09 1 1 -5 o 3341.145 3073.213 108.91 2.88595 7.74 0 0 6 o 2806.368 2461.280 180.00 2.87886 3.23 3 1 -1 o 4009.338 3352.863 157.30 2.71334 8.11 2 0 -6 o 824.854 796.942 180.00 2.69349 0.82 3 1 -2 o 930.711 954.278 -82.36 2.68464 1.84 3 1 0 o 4971.988 4822.062 -123.97 2.67631 9.77 1 1 5 o 240.667 251.703 84.53 2.63659 0.46 3 1 -3 o 543.715 695.318 154.60 2.59612 1.00 0 2 0 o 79.510 109.628 -98.28 2.60864 0.07 3 1 1 o 461.793 459.475 -132.60 2.58113 0.84 0 2 1 o 1317.706 1337.510 28.54 2.57939 2.40 1 1 -6 o 42.811 45.621 170.03 2.54365 0.08 2 0 5 o 1175.410 1381.669 180.00 2.55406 1.05 0 2 2 o 658.844 825.504 -128.16 2.49721 1.11 0 0 7 o 4831.775 4842.753 180.00 2.46760 3.96 3 1 -4 o 233.157 231.020 -33.91 2.46409 0.38 3 1 2 o 795.105 822.893 -43.39 2.44492 1.28 2 0 -7 o 318.110 271.994 180.00 2.37925 0.24 4 0 -1 o 144.912 122.196 180.00 2.37875 0.11 0 2 3 o 750.741 665.085 97.32 2.37614 1.13 4 0 -2 o 566.407 497.520 180.00 2.37512 0.43 1 1 6 o 239.819 349.935 167.64 2.33700 0.35 4 0 0 o 0.315 0.517 180.00 2.33833 0.00 4 0 -3 o 2676.745 2521.765 180.00 2.32803 1.93 3 1 -5 o 1888.460 1688.117 64.67 2.30801 2.67 3 1 3 o 381.943 382.352 18.36 2.28704 0.53 2 2 -1 o 215.939 217.222 70.07 2.28654 0.30 2 2 0 o 11.337 18.913 -57.98 2.27819 0.02 1 1 -7 o 812.373 1183.859 160.00 2.26022 1.11 2 2 -2 o 7.863 11.503 -10.59 2.25552 0.01 2 0 6 o 1.326 1.993 180.00 2.26500 0.00 4 0 1 o 1067.406 1562.828 0.00 2.26018 0.73 4 0 -4 o 859.840 884.716 180.00 2.24473 0.57 2 2 1 o 324.370 483.807 3.29 2.23171 0.43 0 2 4 o 4.900 7.202 -11.62 2.23285 0.01 2 2 -3 o 1194.436 1253.234 -130.19 2.18966 1.50 0 0 8 o 56.858 38.679 0.00 2.15915 0.03 3 1 -6 o 807.358 799.217 96.59 2.14443 0.96 2 2 2 o 652.453 460.373 -65.86 2.15368 0.79 4 0 2 o 656.798 459.955 0.00 2.15503 0.40 2 0 -8 o 2.895 2.858 180.00 2.12157 0.00 4 0 -5 o 1059.544 1395.246 180.00 2.13633 0.64 3 1 4 o 1016.007 1063.674 9.19 2.12343 1.20 2 2 -4 o 758.219 605.177 126.37 2.09763 0.86 1 1 7 o 306.484 290.685 -144.35 2.08948 0.35 0 2 5 o 4.131 85.628 -78.03 2.08179 0.01 2 2 3 o 620.507 861.492 -18.05 2.05365 0.68 1 1 -8 o 210.090 1138.543 -134.27 2.02592 0.24 2 0 7 o 0.020 0.552 180.00 2.02756 0.00 4 0 3 o -0.417 16.225 0.00 2.03449 0.00 4 0 -6 o -3.854 218.924 0.00 2.01430 0.00 2 2 -5 o 756.836 1017.753 132.97 1.98937 0.77 3 1 -7 o 63.499 117.366 127.23 1.98460 0.07 3 1 5 o 246.197 633.128 43.57 1.96464 0.25 2 2 4 o 654.590 849.880 -84.14 1.94137 0.63 0 2 6 o 18.953 100.647 -150.35 1.93308 0.02 0 0 9 o 467.817 1513.097 0.00 1.91924 0.22 2 0 -9 o -0.858 32.514 0.00 1.90904 0.00 4 0 4 o -0.676 21.422 0.00 1.90841 0.00 1 1 8 o 5.022 19.507 70.17 1.88411 0.00 2 2 -6 o 285.392 361.214 161.27 1.87386 0.25 4 0 -7 o -1.914 157.452 180.00 1.88807 0.00 3 1 -8 o 4.581 7.782 -36.45 1.83484 0.00 1 1 -9 o 146.078 261.454 175.41 1.83111 0.12 2 0 8 o 1069.829 2004.974 0.00 1.83099 0.45 2 2 5 o 2.101 7.637 -52.12 1.82498 0.00 3 1 6 o -7.521 367.582 -0.81 1.81643 0.00 5 1 -2 o 274.535 233.142 176.44 1.78993 0.22 0 2 7 o -0.203 6.326 102.62 1.79264 0.00 4 0 5 o 0.629 0.860 0.00 1.78387 0.00 5 1 -1 o 503.329 609.002 -156.38 1.78469 0.40 5 1 -3 o 50.562 78.114 126.39 1.77614 0.04 2 2 -7 o 101.305 160.367 75.36 1.75790 0.08 4 0 -8 o 588.808 745.020 0.00 1.76424 0.23 5 1 0 o 255.342 358.580 -87.75 1.76090 0.19 4 2 -1 o 129.541 183.008 -172.29 1.75769 0.10 4 2 -2 o 271.845 427.372 120.67 1.75623 0.21 5 1 -4 o -4.318 347.368 151.93 1.74459 0.00 4 2 -3 o -2.031 124.535 167.74 1.73693 0.00 4 2 0 o -0.228 4.435 24.92 1.74120 0.00 2 0 -10 o 27.787 406.131 0.00 1.73210 0.01 0 0 10 o -1.446 60.912 0.00 1.72732 0.00 5 1 1 o -3.286 148.529 114.44 1.72070 0.00 1 1 9 o 56.477 99.762 -170.31 1.71233 0.04 2 2 6 o 196.627 231.327 -115.80 1.71028 0.14 1 3 0 o 184.790 212.480 -106.33 1.70979 0.13 4 2 -4 o 822.895 1235.350 -114.28 1.70150 0.58 4 2 1 o 16.872 16.926 17.24 1.70820 0.01 1 3 -1 o 240.298 255.594 -131.38 1.70736 0.17 3 1 -9 o 12.919 24.015 -135.51 1.69791 0.01 5 1 -5 o 76.993 133.689 -62.09 1.69802 0.05 1 3 -2 o 146.891 271.454 -136.94 1.68857 0.10 1 3 1 o 32.637 94.931 -96.97 1.69565 0.02 1 1 -10 o 606.234 918.783 -74.02 1.66772 0.41 3 1 7 o 183.920 282.695 49.98 1.68123 0.13 2 0 9 o 261.575 444.791 180.00 1.66663 0.09 5 1 2 o 6.028 8.667 10.50 1.66738 0.00 1 3 2 o 81.561 139.643 -19.99 1.66613 0.06 4 0 6 o 4.107 9.130 0.00 1.66521 0.00 0 2 8 o 5.444 27.738 152.43 1.66331 0.00 1 3 -3 o 0.074 0.141 83.89 1.65499 0.00 4 2 2 o -0.435 18.816 11.47 1.66143 0.00 2 2 -8 o 29.429 31.017 65.65 1.64595 0.02 4 2 -5 o 122.125 128.445 7.01 1.65281 0.08 4 0 -9 o 463.921 483.524 0.00 1.64679 0.15 5 1 -6 o 136.445 273.815 18.11 1.63999 0.09 1 3 3 o -2.925 145.634 24.35 1.62356 0.00 1 3 -4 o 1110.071 1103.900 124.50 1.60918 0.68 5 1 3 o 272.926 269.434 56.78 1.60469 0.17 4 2 3 o 34.990 34.197 7.82 1.60427 0.02 2 2 7 o 156.938 204.286 66.19 1.60087 0.10 4 2 -6 o -1.606 49.283 -134.27 1.59432 0.00 2 0 -11 o 23.268 36.508 0.00 1.58324 0.01 3 1 -10 o 41.902 55.825 -87.93 1.57442 0.02 6 0 -2 o 25.660 298.693 0.00 1.58837 0.01 5 1 -7 o 21.434 23.893 25.85 1.57430 0.01 6 0 -3 o 100.254 141.312 180.00 1.58341 0.03 0 0 11 o 167.029 201.460 0.00 1.57029 0.05 6 0 -1 o 9.821 23.368 0.00 1.57999 0.00 1 1 10 o 229.201 379.045 -143.00 1.56726 0.13 1 3 4 o 371.539 395.305 12.80 1.57094 0.22 1 3 -5 o 46.733 345.498 46.88 1.55423 0.03 3 1 8 o 138.896 299.902 153.58 1.55946 0.08 4 0 7 o 5.710 28.058 0.00 1.55471 0.00 6 0 -4 o 8.493 15.107 180.00 1.56548 0.00 6 0 0 o 208.295 433.652 0.00 1.55889 0.06 2 2 -9 o 31.901 77.322 30.52 1.54058 0.02 4 2 4 o 12.876 25.545 -42.24 1.54024 0.01 0 2 9 o -0.740 20.765 70.64 1.54592 0.00 4 0 -10 o 566.495 803.229 0.00 1.53771 0.16 4 2 -7 o 65.123 140.717 44.16 1.52949 0.04 1 1 -11 o 24.019 57.470 -88.51 1.52935 0.01 5 1 4 o 141.019 216.963 7.58 1.53628 0.08 2 0 10 o 0.637 3.348 0.00 1.52773 0.00 3 3 -1 o 20.907 124.547 24.57 1.52546 0.01 6 0 -5 o 674.307 996.754 180.00 1.53585 0.19 3 3 -2 o 116.716 541.685 142.08 1.52031 0.07 3 3 0 o 5.366 32.307 -124.19 1.51879 0.00 6 0 1 o 0.206 2.408 0.00 1.52654 0.00 3 3 -3 o 23.475 133.033 -37.55 1.50368 0.01 1 3 5 o 23.099 113.558 -4.92 1.51142 0.01 5 1 -8 o 14.319 72.742 -82.13 1.50437 0.01 3 3 1 o 49.899 164.240 -41.59 1.50075 0.03 1 3 -6 o -1.424 35.196 119.57 1.49327 0.00 2 2 8 o 22.100 158.045 147.24 1.49867 0.01 6 0 -6 o -0.021 4.018 180.00 1.49649 0.00 3 3 -4 o -1.698 42.171 167.45 1.47667 0.00 6 0 2 o -0.115 2.556 0.00 1.48503 0.00 4 2 5 o -2.380 98.572 -63.17 1.47250 0.00 3 3 2 o -1.548 65.534 -66.06 1.47251 0.00 3 1 -11 o 88.201 87.846 -62.10 1.46385 0.04 4 2 -8 o 10.110 12.269 28.86 1.46140 0.01 5 1 5 o 183.937 200.469 61.69 1.46528 0.09 2 0 -12 o -4.159 188.417 0.00 1.45668 0.00 2 2 -10 o 12.570 39.259 -6.47 1.44298 0.01 4 0 8 o 0.492 13.533 180.00 1.45324 0.00 3 1 9 o 229.096 533.710 -151.63 1.45047 0.11 1 3 6 o 9.563 14.973 94.46 1.44791 0.00 3 3 -5 o 52.151 222.805 114.04 1.44093 0.03 0 0 12 o 3.313 12.675 0.00 1.43943 0.00 6 0 -7 o 72.213 121.737 0.00 1.44968 0.02 1 1 11 o 146.427 356.889 119.05 1.44356 0.07 0 2 10 o 2.483 9.036 -54.23 1.44021 0.00 4 0 -11 o 9.387 28.424 0.00 1.43772 0.00 3 3 3 o 6.111 111.913 -26.31 1.43579 0.00 1 3 -7 o -0.823 33.453 36.29 1.42908 0.00 5 1 -9 o -0.062 4.587 -38.09 1.43304 0.00 6 0 3 o 18.403 147.940 180.00 1.43669 0.01 1 1 -12 o 6.359 197.145 -19.62 1.41103 0.01 2 0 11 o 0.989 6.310 0.00 1.40916 0.00 3 3 -6 o -1.387 39.288 115.13 1.39842 0.00 2 2 9 o 41.551 254.024 98.47 1.40446 0.02 4 2 6 o -0.899 58.376 27.64 1.40361 0.00 4 2 -9 o -4.392 136.596 44.37 1.39253 0.00 5 1 6 o -3.925 145.264 -1.00 1.39412 0.00 6 0 -8 o -0.629 12.875 0.00 1.39777 0.00 3 3 4 o -0.053 4.351 -9.43 1.39254 0.00 1 3 7 o 5.537 4.241 138.99 1.38283 0.00 6 0 4 o 149.416 106.301 180.00 1.38381 0.03 3 1 -12 o -1.750 81.614 -79.83 1.36511 0.00 1 3 -8 o -0.461 11.771 -178.41 1.36393 0.00 5 1 -10 o -1.439 59.673 -56.25 1.36242 0.00 4 0 9 o 9.938 19.286 180.00 1.36083 0.00 2 2 -11 o -4.226 178.163 -65.37 1.35346 0.00 3 3 -7 o -0.135 5.642 -157.51 1.35111 0.00 6 2 -3 o 33.813 214.938 84.60 1.35357 0.02 3 1 10 o -3.542 122.448 164.60 1.35317 0.00 6 2 -2 o 228.286 203.070 -139.84 1.35667 0.09 2 0 -13 o -0.393 8.093 180.00 1.34803 0.00 4 0 -12 o -0.398 13.220 0.00 1.34674 0.00 6 2 -1 o -1.461 32.395 91.93 1.35143 0.00 0 2 11 o -1.224 94.047 -145.79 1.34535 0.00 3 3 5 o -1.018 42.772 -34.79 1.34476 0.00