#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:37:51 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1305 $ #$URL: svn://localhost/testcod/cif/4/50/00/4500015.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_4500015 loop_ _publ_author_name 'Mart\'i-Rujas, Javier' 'Morte-R\'odenas, Anabel' 'Guo, Fang' 'Thomas, Nigel' 'Fujii, Kotaro' 'Kariuki, Benson M.' 'Harris, Kenneth D. M.' _publ_section_title ; A Solid-State Dehydration Process in an Organic Material Associated with Substantial Hydrogen-Bond Reorganization, Investigated by Powder X-ray Diffraction ; _journal_issue 7 _journal_name_full 'Crystal Growth & Design' _journal_page_first 3176 _journal_page_last 3181 _journal_paper_doi 10.1021/cg100330c _journal_volume 10 _journal_year 2010 _chemical_formula_sum 'C6 H15 N O2' _chemical_formula_weight 133.19 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 2010-02-05T11:14 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2010-02-05T11:14 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 66.6999(13) _cell_angle_beta 84.6295(15) _cell_angle_gamma 83.1542(10) _cell_formula_units_Z 2 _cell_length_a 6.42596(15) _cell_length_b 7.19411(17) _cell_length_c 10.04415(26) _cell_volume 422.873(18) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.5 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.54056 _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 2010-02-05T11:14|TBA-ACETATE|| _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.0167 _pd_meas_2theta_range_max 59.9293 _pd_meas_2theta_range_min 7.6917 _pd_meas_number_of_points 3129 _pd_phase_name 'from C:/data/Tba_Acac/Rietveld/RIETVELD_HADD_1.cif' _pd_proc_2theta_range_inc 0.0167 _pd_proc_2theta_range_max 59.96237 _pd_proc_2theta_range_min 7.72477 _pd_proc_info_datetime 2010-02-05T11:14:46 _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: 9515.91 2: -10425.1 3: 3338.13 4: 1.26907 5: -1063.73 6: 723.388 7: 100.924 8: -552.056 9: 499.559 10: -333.391 11: 89.3579 12: 122.780 13: -71.8137 14: 1.94855 15: -103.363 16: 177.016 17: -84.0958 18: -39.8071 19: 98.9055 20: -106.565 21: 61.5119 22: 4.86365 23: -31.1755 24: 33.9334 25: -56.8087 26: 33.7996 27: -7.95281 28: -2.87831 29: 11.7540 30: -17.8772 31: 5.27995 32: 26.9935 33: -24.5103 34: 20.4075 35: -19.7317 36: 27.6906 ; _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_ls_pref_orient_corr ; March-Dollase AXIS 1 Ratio= 1.17941 h= 0.000 k= 0.000 l= 1.000 Prefered orientation correction range: Min= 0.60954, Max= 1.28082 ; _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) = 204.576 #2(GV) = -7.613 #3(GW) = 2.248 #4(GP) = 0.000 #5(LX) = 4.213 #6(LY) = 2.824 #7(S/L) = 0.0203 #8(H/L) = 0.0174 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = -0.074 #15(L22) = 0.131 #16(L33) = -0.043 #17(L12) = 0.012 #18(L13) = -0.053 #19(L23) = -0.054 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 0.0147 _pd_proc_ls_prof_wR_expected 0.0101 _pd_proc_ls_prof_wR_factor 0.0207 _pd_proc_number_of_points 3129 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 2.11 _refine_ls_matrix_type full _refine_ls_number_parameters 119 _refine_ls_number_restraints 62 _refine_ls_R_Fsqd_factor 0.08426 _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 1.551 _reflns_d_resolution_low 9.213 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 4 _reflns_limit_k_min -4 _reflns_limit_l_max 6 _reflns_limit_l_min -6 _reflns_number_total 242 _cod_data_source_file cg100330c_si_001.cif _cod_data_source_block TBA-ACETATE_publ _cod_original_cell_volume 422.873(23) _cod_database_code 4500015 _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 -1 -x,-y,-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 C C1 0.7828(5) 0.1524(4) 0.69856(31) 1.0 Uiso 0.1219(17) 2 C C2 1.0081(6) 0.0959(9) 0.6574(6) 1.0 Uiso 0.1219(17) 2 C C3 0.6316(6) 0.0596(7) 0.6409(6) 1.0 Uiso 0.1219(17) 2 C C4 0.7486(8) 0.0905(7) 0.8611(4) 1.0 Uiso 0.1219(17) 2 N N5 0.7382(8) 0.3797(4) 0.6314(5) 1.0 Uiso 0.1219(17) 2 C C6 0.1818(5) 0.53099(35) 0.75901(31) 1.0 Uiso 0.1149(17) 2 C C7 0.2756(7) 0.5535(7) 0.8829(4) 1.0 Uiso 0.1149(17) 2 O O8 0.3034(7) 0.4881(6) 0.6684(5) 1.0 Uiso 0.1149(17) 2 O O9 -0.0139(5) 0.5581(6) 0.7518(5) 1.0 Uiso 0.1149(17) 2 H H10 1.1020(33) 0.178(7) 0.678(5) 1.0 Uiso 0.1828(25) 2 H H11 1.046(4) -0.0483(26) 0.714(4) 1.0 Uiso 0.1828(25) 2 H H12 1.0210(34) 0.121(9) 0.5538(14) 1.0 Uiso 0.1828(25) 2 H H13 0.4875(25) 0.112(11) 0.657(6) 1.0 Uiso 0.1828(25) 2 H H14 0.662(7) 0.096(13) 0.5367(17) 1.0 Uiso 0.1828(25) 2 H H15 0.647(8) -0.0886(12) 0.692(7) 1.0 Uiso 0.1828(25) 2 H H16 0.6024(30) 0.129(8) 0.8842(16) 1.0 Uiso 0.1828(25) 2 H H17 0.779(10) -0.0569(13) 0.9099(5) 1.0 Uiso 0.1828(25) 2 H H18 0.842(8) 0.160(7) 0.8944(8) 1.0 Uiso 0.1828(25) 2 H H19 0.618(6) 0.4139(29) 0.664(10) 1.0 Uiso 0.1828(25) 2 H H20 0.834(8) 0.4357(35) 0.653(11) 1.0 Uiso 0.1828(25) 2 H H21 0.738(17) 0.4193(10) 0.5387(8) 1.0 Uiso 0.1828(25) 2 H H22 0.4157(29) 0.601(7) 0.8522(9) 1.0 Uiso 0.1723(26) 2 H H23 0.186(5) 0.652(5) 0.9122(29) 1.0 Uiso 0.1723(26) 2 H H24 0.286(7) 0.4219(25) 0.9652(27) 1.0 Uiso 0.1723(26) 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 C 12.0 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 2.0 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 O 4.0 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 H 30.0 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 C2 C1 C3 110.45(22) 1_555 . 1_555 N C2 C1 C4 111.34(22) 1_555 . 1_555 N C2 C1 N5 108.97(21) 1_555 . 1_555 N C3 C1 C4 111.25(23) 1_555 . 1_555 N C3 C1 N5 108.14(23) 1_555 . 1_555 N C4 C1 N5 106.53(24) 1_555 . 1_555 N C1 C2 H10 109.5(11) 1_555 . 1_555 N C1 C2 H11 109.46(19) 1_555 . 1_555 N C1 C2 H12 109.46(31) 1_555 . 1_555 N H10 C2 H11 109.49(19) 1_555 . 1_555 N H10 C2 H12 109.5(13) 1_555 . 1_555 N H11 C2 H12 109.45(26) 1_555 . 1_555 N C1 C3 H13 109.5(17) 1_555 . 1_555 N C1 C3 H14 109.4(14) 1_555 . 1_555 N C1 C3 H15 109.4(6) 1_555 . 1_555 N H13 C3 H14 109.5(10) 1_555 . 1_555 N H13 C3 H15 109.5(7) 1_555 . 1_555 N H14 C3 H15 109.5(7) 1_555 . 1_555 N C1 C4 H16 109.4(12) 1_555 . 1_555 N C1 C4 H17 109.5(4) 1_555 . 1_555 N C1 C4 H18 109.5(10) 1_555 . 1_555 N H16 C4 H17 109.5(7) 1_555 . 1_555 N H16 C4 H18 109.48(14) 1_555 . 1_555 N H17 C4 H18 109.50(10) 1_555 . 1_555 N C1 N5 H19 109.5(18) 1_555 . 1_555 N C1 N5 H20 109.5(15) 1_555 . 1_555 N C1 N5 H21 109.5(12) 1_555 . 1_555 N H19 N5 H20 109.5(5) 1_555 . 1_555 N H19 N5 H21 109.48(18) 1_555 . 1_555 N H20 N5 H21 109.5(12) 1_555 . 1_555 N C7 C6 O8 118.20(22) 1_555 . 1_555 N C7 C6 O9 118.04(23) 1_555 . 1_555 N O8 C6 O9 123.76(22) 1_555 . 1_555 N C6 C7 H22 109.5(14) 1_555 . 1_555 N C6 C7 H23 109.5(5) 1_555 . 1_555 N C6 C7 H24 109.4(7) 1_555 . 1_555 N H22 C7 H23 109.5(5) 1_555 . 1_555 N H22 C7 H24 109.5(5) 1_555 . 1_555 N H23 C7 H24 109.5(7) 1_555 . 1_555 N 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 C1 C2 1.5205(18) . 1_555 N C1 C3 1.5136(18) . 1_555 N C1 C4 1.5146(18) . 1_555 N C1 N5 1.5044(18) . 1_555 N C2 C1 1.5205(18) . 1_555 N C2 H10 0.9801(5) . 1_555 N C2 H11 0.9801(5) . 1_555 N C2 H12 0.9800(5) . 1_555 N C3 C1 1.5136(18) . 1_555 N C3 H13 0.9800(5) . 1_555 N C3 H14 0.9800(5) . 1_555 N C3 H15 0.9800(5) . 1_555 N C4 C1 1.5146(18) . 1_555 N C4 H16 0.9800(5) . 1_555 N C4 H17 0.9801(5) . 1_555 N C4 H18 0.9800(5) . 1_555 N N5 C1 1.5044(18) . 1_555 N N5 H19 0.8600(5) . 1_555 N N5 H20 0.8600(5) . 1_555 N N5 H21 0.8600(5) . 1_555 N C6 C7 1.5043(18) . 1_555 N C6 O8 1.2509(18) . 1_555 N C6 O9 1.2540(18) . 1_555 N C7 C6 1.5043(18) . 1_555 N C7 H22 0.9800(5) . 1_555 N C7 H23 0.9800(5) . 1_555 N C7 H24 0.9800(5) . 1_555 N O8 C6 1.2509(18) . 1_555 N O9 C6 1.2540(18) . 1_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 22874.0 0.0000437 22561.73047 22561.74023 22767.0 0.0000439 22620.18750 22620.19336 22657.0 0.0000441 22660.94727 22660.95117 22527.0 0.0000444 22686.36523 22686.36719 22617.0 0.0000442 22698.58594 22698.58594 22726.0 0.0000440 22699.51758 22699.51953 22680.0 0.0000441 22690.89648 22690.89258 22593.0 0.0000443 22674.25391 22674.25000 22448.0 0.0000445 22650.96484 22650.97070 22499.0 0.0000444 22622.25977 22622.26367 22493.0 0.0000445 22589.21680 22589.20898 22555.0 0.0000443 22552.78516 22552.78320 22438.0 0.0000446 22513.80859 22513.80664 22293.0 0.0000449 22473.01563 22473.01563 22218.0 0.0000450 22431.03711 22431.03711 22179.0 0.0000451 22388.43359 22388.42773 22383.0 0.0000447 22345.65234 22345.65234 22160.0 0.0000451 22303.10547 22303.10742 22517.0 0.0000444 22261.11914 22261.11133 22417.0 0.0000446 22219.96484 22219.95898 22334.0 0.0000448 22179.85742 22179.85742 22282.0 0.0000449 22140.97656 22140.97266 22348.0 0.0000447 22103.45898 22103.45508 22122.0 0.0000452 22067.39258 22067.38672 21989.0 0.0000455 22032.85547 22032.84180 22355.0 0.0000447 21999.86914 21999.86328 22276.0 0.0000449 21968.45117 21968.44922 21825.0 0.0000458 21938.59375 21938.58984 21930.0 0.0000456 21910.27734 21910.26758 21938.0 0.0000456 21883.44336 21883.43555 21920.0 0.0000456 21858.04297 21858.04297 21727.0 0.0000460 21834.01563 21834.01172 21490.0 0.0000465 21811.28125 21811.27734 21814.0 0.0000458 21789.76953 21789.76172 21512.0 0.0000465 21769.38281 21769.36914 21674.0 0.0000461 21750.03125 21750.02539 21986.0 0.0000455 21731.63477 21731.62500 21742.0 0.0000460 21714.08984 21714.08789 21828.0 0.0000458 21697.31836 21697.31055 21944.0 0.0000456 21681.20898 21681.20313 21574.0 0.0000464 21665.69727 21665.68359 21507.0 0.0000465 21650.66992 21650.66602 21624.0 0.0000462 21636.06641 21636.05273 21784.0 0.0000459 21621.78320 21621.77539 21842.0 0.0000458 21607.76172 21607.75195 21560.0 0.0000464 21593.91797 21593.91211 21619.0 0.0000463 21580.18945 21580.18164 21679.0 0.0000461 21566.50977 21566.49805 21757.0 0.0000460 21552.81836 21552.81836 21570.0 0.0000464 21539.06055 21539.06055 21321.0 0.0000469 21525.19727 21525.18359 21484.0 0.0000465 21511.17383 21511.16406 21171.0 0.0000472 21496.93750 21496.93750 21379.0 0.0000468 21482.48242 21482.46484 21261.0 0.0000470 21467.74414 21467.73828 21480.0 0.0000466 21452.72266 21452.72070 21445.0 0.0000466 21437.38672 21437.38086 21330.0 0.0000469 21421.71289 21421.70117 21342.0 0.0000469 21405.68945 21405.68555 21492.0 0.0000465 21389.30664 21389.30469 21180.0 0.0000472 21372.56445 21372.56445 21209.0 0.0000471 21355.45703 21355.44727 21315.0 0.0000469 21337.97656 21337.97656 21267.0 0.0000470 21320.11914 21320.12305 21375.0 0.0000468 21301.92578 21301.92383 21429.0 0.0000467 21283.35938 21283.36719 21071.0 0.0000475 21264.46680 21264.46875 21433.0 0.0000467 21245.23828 21245.24023 21081.0 0.0000474 21225.69922 21225.70313 20865.0 0.0000479 21205.85742 21205.86719 21167.0 0.0000472 21185.75000 21185.74609 21206.0 0.0000472 21165.36719 21165.37305 21159.0 0.0000473 21144.75000 21144.75781 21087.0 0.0000474 21123.92383 21123.92969 20901.0 0.0000478 21102.89063 21102.90625 21135.0 0.0000473 21081.69336 21081.70117 20936.0 0.0000478 21060.33594 21060.35938 20939.0 0.0000478 21038.86523 21038.86719 21152.0 0.0000473 21017.29297 21114.19336 20850.0 0.0000480 20995.63477 21099.29492 20720.0 0.0000483 20973.92578 21085.09961 21354.0 0.0000468 20952.20117 21071.73242 21163.0 0.0000473 20930.45313 21059.36719 20951.0 0.0000477 20908.73047 21048.19727 20957.0 0.0000477 20887.05273 21038.44922 21048.0 0.0000475 20865.42969 21030.42383 20994.0 0.0000476 20843.90430 21024.47656 20866.0 0.0000479 20822.47266 21021.04102 21256.0 0.0000470 20801.17383 21020.69922 20883.0 0.0000479 20780.01172 21024.22461 21234.0 0.0000471 20759.02734 21032.61523 21208.0 0.0000472 20738.20703 21047.32422 21167.0 0.0000472 20717.59766 21070.47070 21511.0 0.0000465 20697.19531 21105.73633 21795.0 0.0000459 20677.02344 21160.49023 21568.0 0.0000464 20657.09375 21249.84766 22140.0 0.0000452 20637.43359 21399.95898 22136.0 0.0000452 20618.02734 21644.44531 22314.0 0.0000448 20598.90234 22001.99023 22653.0 0.0000441 20580.05664 22458.85352 23258.0 0.0000430 20561.51758 23070.74414 23787.0 0.0000420 20543.28125 23803.25977 24224.0 0.0000413 20525.36328 24620.85742 25574.0 0.0000391 20507.75000 25671.22852 26409.0 0.0000379 20490.46289 26825.64258 27829.0 0.0000359 20473.50977 28320.80469 29437.0 0.00003397 20456.87891 30124.78711 31731.0 0.00003151 20440.57617 32519.47266 35098.0 0.00002849 20424.61914 35645.92969 39921.0 0.00002505 20408.98828 39562.34375 43732.0 0.00002287 20393.69727 43355.19922 44362.0 0.00002254 20378.73633 44691.55859 40634.0 0.00002461 20364.11133 40860.40625 35145.0 0.00002845 20349.81055 33852.21875 29004.0 0.00003448 20335.84180 28074.73828 23974.0 0.0000417 20322.19531 24672.95313 22328.0 0.0000448 20308.86328 22972.64844 21832.0 0.0000458 20295.85156 22133.79102 21600.0 0.0000463 20283.16016 21662.50586 21068.0 0.0000475 20270.77148 21354.80859 21179.0 0.0000472 20258.68164 21135.06445 21208.0 0.0000472 20246.88477 20970.43164 20728.0 0.0000482 20235.38086 20843.04688 20926.0 0.0000478 20224.15430 20741.84375 20770.0 0.0000481 20213.22070 20659.63281 20659.0 0.0000484 20202.53906 20591.53906 20723.0 0.0000483 20192.12891 20534.18164 20699.0 0.0000483 20181.97461 20485.14063 20539.0 0.0000487 20172.06836 20442.65820 20343.0 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2390.08838 2436.0 0.000411 2277.70044 2394.16211 2375.0 0.000421 2276.09155 2402.74927 2428.0 0.000412 2274.46582 2416.11133 2421.0 0.000413 2272.82568 2433.87915 2449.0 0.000408 2271.16870 2455.16333 2521.0 0.000397 2269.49634 2478.49731 2606.0 0.000384 2267.80859 2501.83203 2452.0 0.000408 2266.10596 2522.63281 2645.0 0.000378 2264.38745 2538.13867 2553.0 0.000392 2262.65259 2545.94775 2606.0 0.000384 2260.90552 2544.56763 2542.0 0.000393 2259.14185 2534.20361 2477.0 0.000404 2257.36646 2516.49341 2495.0 0.000401 2255.57666 2493.92896 2595.0 0.000385 2253.77393 2469.16675 2568.0 0.000389 2251.95752 2444.31250 2503.0 0.000400 2250.13062 2421.74194 2389.0 0.000419 2248.29224 2401.95557 2454.0 0.000407 2246.44360 2386.74414 2363.0 0.000423 2244.58472 2375.81104 2439.0 0.000410 2242.71582 2369.01489 2403.0 0.000416 2240.83813 2365.70020 2406.0 0.000416 2238.95483 2365.98120 2390.0 0.000418 2237.06470 2369.07715 2442.0 0.000410 2235.16846 2374.73853 2414.0 0.000414 2233.26733 2382.68750 2474.0 0.000404 2231.36353 2392.59937 2381.0 0.000420 2229.45581 2404.03564 2436.0 0.000411 2227.54492 2416.40430 2482.0 0.000403 2225.63599 2429.13672 2538.0 0.000394 2223.72876 2440.33691 2629.0 0.000380 2221.82153 2449.45728 2512.0 0.000398 2219.91895 2454.48120 2511.0 0.000398 2218.01880 2453.96631 2530.0 0.000395 2216.12402 2447.08643 2507.0 0.000399 2214.23730 2434.25000 2465.0 0.000406 2212.35840 2416.30444 2397.0 0.000417 2210.48926 2395.01392 2423.0 0.000413 2208.63013 2372.07129 2335.0 0.000428 2206.78296 2349.17041 2291.0 0.000436 2204.94897 2327.39380 2201.0 0.000454 2203.13110 2307.54150 2262.0 0.000442 2201.32788 2290.07666 2269.0 0.000441 2199.54297 2275.18945 2196.0 0.000455 2197.77612 2262.92505 2168.0 0.000461 2196.03101 2253.63892 2229.0 0.000449 2194.30347 2245.87598 2214.0 0.000452 2192.60132 2239.51733 2176.0 0.000460 2190.92163 2234.73853 2175.0 0.000460 2189.26929 2230.86304 2184.0 0.000458 2187.64111 2227.57349 2128.0 0.000470 2186.04150 2224.62549 2191.0 0.000456 2184.46973 2221.84644 2187.0 0.000457 2182.92700 2219.11304 2227.0 0.000449 2181.41553 2216.31128 2196.0 0.000455 2179.93530 2213.59009 2150.0 0.000465 2178.48828 2210.97144 2137.0 0.000468 2177.07422 2208.55664 2109.0 0.000474 2175.69531 2206.42700 2102.0 0.000476 2174.34937 2204.59863 2204.0 0.000454 2173.03906 2203.09985 2165.0 0.000462 2171.76636 2201.72876 2187.0 0.000457 2170.53027 2200.42676 2131.0 0.000469 2169.33008 2199.09082 2183.0 0.000458 2168.16772 2196.87622 2214.0 0.000452 2167.04346 2195.45044 2186.0 0.000457 2165.95605 2194.25415 2212.0 0.000452 2164.90649 2193.50854 2138.0 0.000468 2163.89429 2193.52368 2073.0 0.000482 2162.92090 2194.55981 2167.0 0.000461 2161.98315 2196.86572 2143.0 0.000467 2161.08203 2200.53809 2087.0 0.000479 2160.21729 2205.74951 2191.0 0.000456 2159.38892 2212.38184 2135.0 0.000468 2158.59521 2220.45581 2186.0 0.000457 2157.83472 2229.30225 2152.0 0.000465 2157.10742 2238.67358 2238.0 0.000447 2156.41284 2248.43286 2252.0 0.000444 2155.74658 2258.19116 2205.0 0.000454 2155.11035 2267.76563 2271.0 0.000440 2154.50146 2276.72729 2307.0 0.000433 2153.91943 2285.39722 2225.0 0.000449 2153.36035 2293.15869 2272.0 0.000440 2152.82373 2299.57544 2381.0 0.000420 2152.30786 2304.09277 2270.0 0.000441 2151.80981 2306.49878 2411.0 0.000415 2151.32764 2306.94800 2370.0 0.000422 2150.85864 2305.78687 2374.0 0.000421 2150.40015 2304.16748 2371.0 0.000422 2149.95068 2302.57202 2317.0 0.000432 2149.50684 2302.14453 2380.0 0.000420 2149.06494 2303.45093 2341.0 0.000427 2148.62305 2307.12817 2332.0 0.000429 2148.17798 2313.58472 2363.0 0.000423 2147.72632 2322.73193 2428.0 0.000412 2147.26465 2334.25439 2454.0 0.000407 2146.78979 2347.06348 2559.0 0.000391 2146.29858 2359.34692 2523.0 0.000396 2145.78857 2369.19165 2507.0 0.000399 2145.25513 2374.49219 2458.0 0.000407 2144.69507 2373.54663 2544.0 0.000393 2144.10449 2365.61035 2599.0 0.000385 2143.48047 2351.15649 2420.0 0.000413 2142.81909 2331.63403 2390.0 0.000418 2142.11646 2309.00391 2273.0 0.000440 2141.36914 2285.11670 2316.0 0.000432 2140.57373 2261.66602 2229.0 0.000449 2139.72632 2239.94214 2228.0 0.000449 2138.82520 2220.76416 2214.0 0.000452 2137.86377 2204.66797 2188.0 0.000457 2136.84131 2191.73071 2142.0 0.000467 2135.75269 2181.70117 2151.0 0.000465 2134.59766 2174.21021 2139.0 0.000468 2133.37012 2168.77808 2087.0 0.000479 2132.06909 2164.93555 2182.0 0.000458 2130.68945 2162.29419 2168.0 0.000461 2129.23169 2160.60620 2126.0 0.000470 2127.69165 2159.72266 2140.0 0.000467 2126.06641 2159.72534 1990.0 0.000503 2124.35522 2160.62866 2148.0 0.000466 2122.55786 2162.55420 2087.0 0.000479 2120.66772 2165.32373 2047.0 0.000489 2118.68823 2168.90625 2117.0 0.000472 2116.61621 2173.11011 2273.0 0.000440 2114.45239 2177.55884 2147.0 0.000466 2112.19409 2181.91528 2178.0 0.000459 2109.84277 2185.52173 2238.0 0.000447 2107.39917 2187.87573 2224.0 0.000450 2104.86206 2188.44263 2188.0 0.000457 2102.23389 2186.88525 2154.0 0.000464 2099.51440 2183.17822 2124.0 0.000471 2096.70654 2177.56079 2173.0 0.000460 2093.81299 2170.61646 2137.0 0.000468 2090.83423 2162.80713 2094.0 0.000478 2087.77173 2154.58301 2144.0 0.000466 2084.63354 2146.33521 2221.0 0.000450 2081.42065 2138.31128 2143.0 0.000467 2078.13623 2130.70215 2169.0 0.000461 2074.78540 2123.42700 2058.0 0.000486 2071.37451 2116.68506 2091.0 0.000478 2067.90649 2111.05347 2063.0 0.000485 2064.38770 2106.35156 2023.0 0.000494 2060.82739 2102.72607 2091.0 0.000478 2057.22803 2100.27271 2092.0 0.000478 2053.59814 2098.91650 2048.0 0.000488 2049.94727 2098.79907 2136.0 0.000468 2046.27820 2099.59302 2031.0 0.000492 2042.60278 2100.96118 2052.0 0.000487 2038.92993 2102.54199 2070.0 0.000483 2035.26526 2103.63574 2106.0 0.000475 2031.62134 2103.82080 2056.0 0.000486 2028.00403 2102.70923 2117.0 0.000472 2024.42444 2100.14917 2074.0 0.000482 2020.89075 2096.22900 2114.0 0.000473 2017.41638 2090.61499 1985.0 0.000504 2014.00940 2084.80322 2061.0 0.000485 2010.67847 2078.42822 2166.0 0.000462 2007.43555 2071.65942 2079.0 0.000481 2004.29016 2064.61890 2123.0 0.000471 2001.24951 2057.41602 1975.0 0.000506 1998.32727 2050.22119 2034.0 0.000492 1995.53296 2043.21875 2063.0 0.000485 1992.87317 2036.58923 2130.0 0.000469 1990.35889 2030.47644 2029.0 0.000493 1987.99902 2024.98914 2024.0 0.000494 1985.79956 2020.21338 2104.0 0.000475 1983.77039 2016.23682 2091.0 0.000478 1981.91809 2013.14185 2051.0 0.000488 1980.24817 2010.99109 2078.0 0.000481 1978.76733 2009.74500 2023.0 0.000494 1977.47937 2009.48584 2043.0 0.000489 1976.38770 2010.03918 2042.0 0.000490 1975.49573 2011.22510 1975.0 0.000506 1974.80579 2012.79211 1994.0 0.000502 1974.31763 2014.45618 1920.0 0.000521 1974.02954 2015.93152 1987.0 0.000503 1973.94080 2016.98267 2026.0 0.000494 1974.04749 2017.43823 2064.0 0.000484 1974.34534 2017.24158 1929.0 0.000518 1974.82495 2016.36194 2025.0 0.000494 1975.48120 2014.85620 2061.0 0.000485 1976.30212 2012.85571 2055.0 0.000487 1977.27661 2010.55615 1960.0 0.000510 1978.39148 2007.99744 2065.0 0.000484 1979.63293 2005.76160 2096.0 0.000477 1980.98108 2003.82727 1957.0 0.000511 1982.41895 2002.30615 2106.0 0.000475 1983.92542 2001.26318 1968.0 0.000508 1985.47778 2000.72412 1979.0 0.000505 1987.05249 2000.68311 2019.0 0.000495 1988.62415 2001.11902 2016.0 0.000496 1990.16443 2002.01111 1983.0 0.000504 1991.64575 2003.28687 2047.0 0.000489 1993.03711 2005.01404 1941.0 0.000515 1994.30896 2007.10388 2030.0 0.000493 1995.42834 2009.48560 2082.0 0.000480 1996.36365 2012.08215 1988.0 0.000503 1997.08240 2014.75720 1966.0 0.000509 1997.55237 2017.34485 1973.0 0.000507 1997.74084 2019.65344 1939.0 0.000516 1997.61865 2021.44421 2020.0 0.000495 1997.15515 2022.46436 1992.0 0.000502 1996.32458 2022.47559 1984.0 0.000504 1995.10229 2021.42712 2026.0 0.000494 1993.46826 2019.02649 2101.0 0.000476 1991.40649 2015.37341 1988.0 0.000503 1988.90649 2010.80579 1932.0 0.000518 1985.96582 2005.44006 1995.0 0.000501 1982.58728 1999.48132 2002.0 0.000500 1978.77930 1993.10474 1991.0 0.000502 1974.57251 1986.47827 1932.0 0.000518 1969.99792 1979.72437 2021.0 0.000495 1965.10645 1973.16614 1933.0 0.000517 1959.95789 1966.43042 1982.0 0.000505 1954.63696 1959.85828 1980.0 0.000505 1949.24280 1953.49243 1951.0 0.000513 1943.90125 1947.42041 1919.0 0.000521 1938.75647 1941.74377 1919.0 0.000521 1933.98682 1936.59814 2000.0 0.000500 1929.79407 1932.13147 2003.0 0.000499 1926.41980 1928.62646 1933.0 0.000517 1924.13586 1926.26782 1951.0 0.000513 1923.26355 1925.54468 1910.0 0.000524 1924.16431 1926.54175 1962.0 0.000510 1927.24805 1929.82568 1909.0 0.000524 1932.98206 1935.90771 1948.0 0.000513 1941.88855 1945.36328 1903.0 0.000525 1954.56311 1958.85352 1994.0 . . . 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 330.809 327.695 180.00 9.21303 33.74 0 1 1 o 296.609 305.171 0.00 6.73502 30.35 0 1 0 o 437.877 433.168 180.00 6.58066 41.56 1 0 0 o 256.165 247.176 0.00 6.37186 25.91 1 0 1 o 58.435 65.814 180.00 5.37012 3.18 1 0 -1 o 46.207 46.263 0.00 5.12001 2.18 1 1 1 o 1720.001 1679.684 180.00 4.95962 100.00 1 1 0 o 513.606 521.377 0.00 4.79818 26.22 0 1 2 o 33.891 46.363 180.00 4.73716 1.15 0 0 2 o 1751.120 1672.876 180.00 4.60652 43.29 0 1 -1 o 410.946 415.505 180.00 4.57864 12.94 1 -1 0 o 990.828 1009.734 180.00 4.38493 44.24 1 -1 -1 o 967.863 961.625 0.00 4.35617 42.06 1 1 2 o 72.747 78.589 180.00 4.03452 2.05 1 0 2 o 9.837 10.213 180.00 3.82682 0.21 1 1 -1 o 659.591 682.133 0.00 3.78560 15.60 1 -1 1 o 707.236 709.177 180.00 3.65435 16.76 1 0 -2 o 743.889 765.661 180.00 3.64599 13.78 1 -1 -2 o 456.719 466.900 0.00 3.60494 10.36 0 2 1 o 563.388 561.421 0.00 3.56929 17.03 0 2 2 o 116.756 109.000 180.00 3.36751 2.83 0 1 3 o 49.752 77.622 0.00 3.32153 0.70 0 2 0 o 1701.770 1786.950 0.00 3.29033 37.78 1 2 1 o 872.704 907.439 0.00 3.28238 22.12 0 1 -2 o 891.753 890.531 0.00 3.22963 11.79 2 0 0 o 669.080 614.675 180.00 3.18593 15.82 1 2 2 o 365.825 380.089 180.00 3.15019 7.89 1 1 3 o 109.389 113.142 0.00 3.07469 1.46 0 0 3 o 580.764 596.529 0.00 3.07101 6.07 2 0 1 o 0.272 0.231 180.00 3.05950 0.01 1 2 0 o 14.797 13.421 0.00 3.03693 0.28 2 1 1 o 80.686 77.285 180.00 3.03557 1.72 2 1 0 o 103.051 111.571 0.00 2.97430 2.01 1 -2 -1 o 2.134 2.292 180.00 2.96915 0.04 2 0 -1 o 23.462 24.048 180.00 2.96470 0.41 1 1 -2 o 137.503 137.441 0.00 2.89052 1.54 1 -1 2 o 35.637 45.238 0.00 2.87102 0.43 0 2 3 o 11.121 14.359 0.00 2.86966 0.15 1 -1 -3 o 34.465 38.380 0.00 2.83111 0.39 1 -2 -2 o 63.819 72.192 180.00 2.83006 1.07 1 0 3 o 48.401 59.075 180.00 2.82328 0.48 1 -2 0 o 8.322 9.922 0.00 2.82199 0.14 2 1 2 o 7.494 9.955 180.00 2.79981 0.11 0 2 -1 o 571.559 600.654 180.00 2.77559 7.16 2 -1 0 o 183.129 176.111 0.00 2.77152 3.15 1 2 3 o 343.141 323.023 180.00 2.74944 4.54 2 -1 -1 o 739.316 681.057 180.00 2.74607 12.31 1 0 -3 o 58.139 51.570 0.00 2.71295 0.51 2 0 2 o 33.948 26.328 180.00 2.68506 0.42 2 1 -1 o 35.743 31.546 180.00 2.66199 0.46 1 2 -1 o 162.504 228.309 180.00 2.60292 1.81 2 -1 1 o 10.117 25.652 0.00 2.57067 0.14 2 0 -2 o 8.051 8.957 0.00 2.56001 0.08 2 2 1 o 57.938 32.210 0.00 2.52862 0.82 2 -1 -2 o 186.800 194.653 0.00 2.51104 2.22 1 -2 -3 o 17.203 20.720 180.00 2.50123 0.19 0 1 4 o 4.382 5.874 180.00 2.49779 0.03 1 -2 1 o 0.026 0.028 180.00 2.49012 0.00 2 2 2 o 485.721 440.322 180.00 2.47981 6.35 0 1 -3 o 49.136 55.107 180.00 2.44261 0.33 2 1 3 o 387.948 399.785 0.00 2.42410 3.66 1 1 4 o 664.907 614.090 180.00 2.39949 4.61 2 2 0 o 74.023 69.813 180.00 2.39909 0.85 0 3 2 o 0.049 6.711 180.00 2.37032 0.00 0 2 4 o -0.001 0.003 0.00 2.36858 0.00 0 3 1 o 6.923 22.122 0.00 2.34969 0.08 1 3 2 o 74.723 77.679 0.00 2.31691 0.88 1 2 4 o 526.101 490.291 0.00 2.31024 4.02 0 0 4 o 193.439 172.143 180.00 2.30326 1.06 0 2 -2 o 330.934 335.995 180.00 2.28932 2.34 1 3 1 o 199.054 200.266 180.00 2.28718 2.21 1 -1 3 o 0.720 0.724 180.00 2.28624 0.00 2 2 3 o 16.238 13.502 180.00 2.27982 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1.94518 0.55 1 1 5 o 15.952 14.250 180.00 1.94201 0.06 1 2 5 o 0.158 0.124 0.00 1.93890 0.00 2 1 -3 o 10.737 9.749 0.00 1.93179 0.05 3 2 1 o 82.285 75.980 180.00 1.92721 0.62 1 3 -1 o 128.058 140.752 0.00 1.91883 0.73 2 0 4 o 60.848 77.364 0.00 1.91341 0.27 3 2 2 o 0.215 0.281 180.00 1.91137 0.00 0 2 -3 o 45.663 56.435 0.00 1.90566 0.19 3 -1 1 o 15.717 19.856 0.00 1.89994 0.11 2 2 -2 o 77.316 68.022 0.00 1.89280 0.39 3 0 -2 o 5.775 5.010 180.00 1.89250 0.04 2 3 0 o 1.816 1.470 0.00 1.88770 0.01 2 -1 -4 o 301.601 231.142 180.00 1.88559 1.39 3 1 3 o 1.753 1.638 180.00 1.87701 0.01 1 -1 4 o 60.222 67.482 180.00 1.87357 0.23 1 -3 -4 o 54.047 61.639 0.00 1.86720 0.31 3 2 0 o 132.818 126.938 0.00 1.86235 0.87 3 -1 -2 o 52.104 48.204 180.00 1.85854 0.32 1 1 -4 o 52.515 49.448 180.00 1.85635 0.19 1 -1 -5 o 59.385 62.274 180.00 1.85350 0.22 1 -3 1 o 0.318 1.434 180.00 1.84476 0.00 0 0 5 o 15.384 55.380 180.00 1.84261 0.05 1 2 -3 o -0.260 17.196 0.00 1.83609 0.00 2 -2 2 o 49.389 59.422 0.00 1.82718 0.25 1 -2 -5 o 57.423 51.134 0.00 1.82421 0.23 2 0 -4 o 179.728 159.773 0.00 1.82300 0.70 2 3 4 o 110.555 95.348 0.00 1.82175 0.61 3 2 3 o 92.361 81.263 0.00 1.82038 0.55 1 -2 3 o 0.067 0.074 180.00 1.81559 0.00 2 -2 -4 o 64.888 63.987 0.00 1.80247 0.31 2 -3 -1 o 68.218 63.989 180.00 1.79944 0.44 2 -3 -2 o 9.002 8.565 0.00 1.79847 0.06 0 3 5 o 44.034 43.521 180.00 1.79621 0.20 1 0 5 o 16.685 16.539 0.00 1.79464 0.05 3 0 3 o 65.057 61.720 0.00 1.79004 0.32 1 3 5 o 8.053 7.322 180.00 1.78731 0.04 0 4 2 o 2.030 1.908 0.00 1.78465 0.01 3 1 -2 o 4.279 3.972 0.00 1.78147 0.02 1 4 2 o 5.737 18.430 180.00 1.77335 0.04 3 -1 2 o 57.925 52.350 0.00 1.76779 0.30 0 4 3 o 5.983 4.323 180.00 1.76344 0.04 2 2 5 o 10.161 8.056 0.00 1.76050 0.04 1 4 3 o 51.284 49.931 180.00 1.75723 0.31 2 1 5 o 54.730 50.754 180.00 1.75120 0.19 1 0 -5 o 14.657 16.331 180.00 1.74650 0.04 0 4 1 o 82.150 85.642 0.00 1.74093 0.47 3 2 -1 o 4.065 4.135 180.00 1.73824 0.02 3 -2 -1 o 41.757 42.278 0.00 1.73791 0.25 0 3 -2 o 249.150 248.414 0.00 1.73574 0.99 2 -3 0 o 32.526 32.318 0.00 1.73535 0.18 2 -3 -3 o 7.457 7.335 0.00 1.73276 0.04 2 3 -1 o 7.980 7.755 0.00 1.72938 0.04 1 4 1 o 204.069 203.204 0.00 1.72596 1.13 3 -2 0 o 36.379 40.205 0.00 1.71560 0.20 3 -1 -3 o 17.060 17.933 0.00 1.71300 0.08 3 0 -3 o 17.485 20.607 0.00 1.70667 0.07 3 -2 -2 o 59.682 51.909 180.00 1.70009 0.32 1 3 -2 o 6.409 6.253 180.00 1.69721 0.02 3 1 4 o 9.198 11.182 0.00 1.69450 0.04 3 3 2 o 16.166 13.571 180.00 1.68870 0.09 0 4 4 o 8.877 6.891 0.00 1.68376 0.04 1 4 4 o 25.262 19.476 0.00 1.68246 0.13 3 2 4 o 99.330 74.905 180.00 1.68221 0.44 2 -1 4 o 19.525 23.987 180.00 1.67573 0.06 1 -3 -5 o 54.540 67.056 180.00 1.67574 0.21 3 3 1 o 1.289 4.295 0.00 1.66896 0.01 1 -4 -2 o 3.074 10.945 0.00 1.66847 0.02 0 2 6 o 6.838 26.924 180.00 1.66076 0.02 2 3 5 o 123.121 105.852 180.00 1.65432 0.48 1 -3 2 o 54.505 49.475 0.00 1.65309 0.20 3 3 3 o 37.679 32.564 0.00 1.65321 0.19 2 1 -4 o 55.938 51.407 180.00 1.65129 0.17 2 2 -3 o 0.517 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180.00 1.59712 0.02 4 1 1 o 21.496 16.958 0.00 1.59711 0.10 4 0 0 o 145.724 104.085 0.00 1.59297 0.69 3 2 -2 o 3.148 9.116 180.00 1.58676 0.01 4 0 1 o 0.946 2.604 0.00 1.58327 0.00 4 1 0 o 25.736 34.988 180.00 1.58108 0.12 0 3 6 o 4.759 5.637 0.00 1.57905 0.01 1 -4 -4 o 0.028 0.034 0.00 1.57829 0.00 1 -1 5 o 11.551 15.752 0.00 1.57719 0.03 1 3 6 o 2.025 3.160 180.00 1.57638 0.01 2 4 4 o 0.752 1.267 0.00 1.57509 0.00 3 3 4 o 21.871 29.540 0.00 1.57200 0.09 1 -2 -6 o 24.104 19.482 180.00 1.56907 0.06 1 4 5 o 7.436 5.866 0.00 1.56891 0.03 1 2 -4 o 1.851 1.386 0.00 1.56847 0.00 0 4 5 o 0.000 0.000 180.00 1.56662 0.00 4 1 2 o 9.155 5.118 0.00 1.56630 0.04 1 -1 -6 o 0.433 0.348 180.00 1.56253 0.00 1 -2 4 o 25.570 20.325 0.00 1.56221 0.07 2 0 -5 o 8.215 6.647 0.00 1.56096 0.02 1 1 -5 o 25.064 19.128 180.00 1.56025 0.06 1 -4 0 o 0.234 0.164 180.00 1.55937 0.00 2 3 -2 o 0.443 0.308 180.00 1.55858 0.00 4 0 -1 o 2.134 1.563 180.00 1.55642 0.01 3 -1 -4 o 12.457 19.632 180.00 1.55111 0.04