#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:56:43 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1154 $ #$URL: svn://localhost/testcod/cif/7/20/00/7200043.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_7200043 loop_ _publ_author_name 'Logan, Matthew W.' 'Ayad, Suliman' 'Adamson, Jeremy D.' 'Dilbeck, Tristan' 'Hanson, Kenneth' 'Uribe-Romo, Fernando J.' _publ_section_title ; Systematic variation of the optical bandgap in titanium based isoreticular metal--organic frameworks for photocatalytic reduction of CO2 under blue light ; _journal_issue 23 _journal_name_full 'Journal of Materials Chemistry A' _journal_page_first 11854 _journal_page_last 11863 _journal_paper_doi 10.1039/C7TA00437K _journal_volume 5 _journal_year 2017 _chemical_formula_sum 'C1.395 N0.315 O2.415 Ti0.25' _chemical_formula_weight 71.78 _chemical_name_systematic MIL-125-NHMe _space_group_IT_number 139 _space_group_name_Hall '-I 4 2' _space_group_name_H-M_alt 'I 4/m m m' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4/m m m' _audit_creation_date 2016-12-14T23:54 _audit_creation_method 'created in GSAS-II' _audit_update_record ; 2017-01-13 deposited with the CCDC. 2017-04-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 32 _cell_length_a 18.635(16) _cell_length_b 18.635(16) _cell_length_c 18.131(14) _cell_volume 6296(9) _computing_structure_refinement 'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)' _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 300 _diffrn_radiation_polarisn_ratio 2.9(13) _diffrn_radiation_probe x-ray _diffrn_radiation_type K\a~1,2~ _pd_block_id 2016-12-14T23:54|C2|LoganMatt|MiniFlex600 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.02000 _pd_meas_2theta_range_max 39.98000 _pd_meas_2theta_range_min 2.00000 _pd_phase_name MIL-125-NHMe_1 _pd_proc_2theta_range_inc 0.02000 _pd_proc_2theta_range_max 40.27629 _pd_proc_2theta_range_min 2.29629 _pd_proc_info_datetime 2016-12-14T23:54 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; Background function: "chebyschev" function with 6 terms: 2928.983, -210.961, -1335.767, -3579.306, 4729.180, -878.250, ; _pd_proc_ls_pref_orient_corr ; Simple spherical harmonic correction Order = 2 Coefficients: 0:0:C(2,0) = -0.98(10); ; _pd_proc_ls_profile_function ; Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L: peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W: peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L U, V, W in (centideg)^2^, X & Y in centideg 4.7(7)e3, -6.2(17)e2, 52(10), 11(6), -94(9), 0.0679(5), Crystallite size model "isotropic" for MIL-125-NHMe_1 (microns) parameters: Size, G/L mix 0(7), 1.000, Mustrain model "isotropic" for MIL-125-NHMe_1 (10^6^) parameters: Mustrain, G/L mix 1000.000, 1.000, ; _pd_proc_ls_prof_R_factor 0.06478 _pd_proc_ls_prof_wR_expected 0.01402 _pd_proc_ls_prof_wR_factor 0.08686 _pd_proc_number_of_points 1900 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 6.262 _refine_ls_matrix_type full _refine_ls_number_parameters 39 _refine_ls_R_Fsqd_factor 0.15433 _refine_ls_wR_factor_obs 0.08686 _reflns_d_resolution_high 2.256 _reflns_d_resolution_low 13.177 _reflns_limit_h_max 8 _reflns_limit_h_min 8 _reflns_limit_k_max 0 _reflns_limit_k_min 0 _reflns_limit_l_max 2 _reflns_limit_l_min 2 _reflns_number_total 104 _cod_data_source_file c7ta00437k2.cif _cod_data_source_block C2 _cod_original_cell_volume 6296(15) _cod_database_code 7200043 _refine_ls_r_f_factor 0.16461 _gsas_proc_ls_prof_r_b_factor 0.05966 _gsas_proc_ls_prof_wr_b_factor 0.07286 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x,z 3 -x,-y,z 4 y,-x,z 5 -x,y,z 6 -y,-x,z 7 x,-y,z 8 y,x,z 9 -x,-y,-z 10 y,-x,-z 11 x,y,-z 12 -y,x,-z 13 x,-y,-z 14 y,x,-z 15 -x,y,-z 16 -y,-x,-z 17 1/2+x,1/2+y,1/2+z 18 1/2-y,1/2+x,1/2+z 19 1/2-x,1/2-y,1/2+z 20 1/2+y,1/2-x,1/2+z 21 1/2-x,1/2+y,1/2+z 22 1/2-y,1/2-x,1/2+z 23 1/2+x,1/2-y,1/2+z 24 1/2+y,1/2+x,1/2+z 25 1/2-x,1/2-y,1/2-z 26 1/2+y,1/2-x,1/2-z 27 1/2+x,1/2+y,1/2-z 28 1/2-y,1/2+x,1/2-z 29 1/2+x,1/2-y,1/2-z 30 1/2+y,1/2+x,1/2-z 31 1/2-x,1/2+y,1/2-z 32 1/2-y,1/2-x,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity O1 O 0.22590 0.14420 0.42680 1.000 Uiso 0.29(6) 32 C2 C 0.19291 0.28122 0.28426 0.130 Uiso -3.25(15) 32 N3 N 0.13742 0.31587 0.31910 0.250 Uiso 0.94(28) 32 C4 C 0.60116 0.90098 0.74832 0.130 Uiso 0.58(28) 32 C5 C 0.59591 0.72317 0.51695 0.130 Uiso 0.25(17) 32 C C 0.32953 0.89647 0.77716 0.130 Uiso 1(4)e1 32 Ti6 Ti 0.21437 0.06357 0.50000 0.500 Uiso -0.01(4) 16 O7 O 0.31110 0.05800 0.50000 0.500 Uiso 0.00(6) 16 C8 C 0.46333 0.06514 0.50000 0.500 Uiso 0.23(9) 16 N9 N 0.42348 0.12294 0.50000 0.130 Uiso 0.20(28) 16 O11 O 0.18190 0.00000 0.42650 0.500 Uiso -0.04(5) 16 O12 O 0.10740 0.10740 0.50000 0.250 Uiso -0.12(10) 8 C13 C 0.35070 0.00000 0.50000 0.250 Uiso -1.13(14) 8 C14 C 0.42650 0.00000 0.50000 0.250 Uiso 0.01(15) 8 C15 C 0.19400 0.19400 0.40230 0.500 Uiso 0.25(15) 16 C16 C 0.22250 0.22250 0.32090 0.500 Uiso -0.17(7) 16 O17 O 0.0579(20) 0.05793 0.2889(19) 0.627(27) Uiso 0.255 16 O21 O 0.00000 0.1917(27) 0.1673(18) 0.75(4) Uiso 0.138 16 O22 O 0.00000 0.187(6) 0.00000 0.65(6) Uiso 0.634 8 loop_ _atom_type_symbol _atom_type_number_in_cell C 44.64 N 10.08 O 77.275 Ti 8 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_wavelength_id 1.54050 1.0 1 1.54430 0.5000 2 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 C2 N3 119.97 32_555 1_555 1_555 yes C2 C2 C16 123.389 32_555 1_555 1_555 yes N3 C2 C16 116.607 1_555 1_555 1_555 yes C C4 C 92.109 5_655 1_555 28_656 yes C4 C C4 3.339 5_655 1_555 26_466 yes Ti6 Ti6 O7 86.702 7_555 1_555 1_555 yes Ti6 Ti6 O11 51.011 7_555 1_555 1_555 yes O7 Ti6 O11 106.536 1_555 1_555 1_555 yes Ti6 Ti6 O11 51.011 7_555 1_555 11_556 yes O7 Ti6 O11 106.536 1_555 1_555 11_556 yes O11 Ti6 O11 90.1 1_555 1_555 11_556 yes Ti6 O7 C13 127.622 1_555 1_555 1_555 yes C8 C8 N9 124.584 5_655 1_555 1_555 yes C8 C8 C14 119.484 5_655 1_555 1_555 yes N9 C8 C14 115.932 1_555 1_555 1_555 yes Ti6 O11 Ti6 77.979 1_555 1_555 7_555 yes O7 C13 O7 111.353 1_555 1_555 7_555 yes O7 C13 C14 124.324 1_555 1_555 1_555 yes O7 C13 C14 124.324 7_555 1_555 1_555 yes C8 C14 C8 121.033 1_555 1_555 7_555 yes C8 C14 C13 119.484 1_555 1_555 1_555 yes C8 C14 C13 119.484 7_555 1_555 1_555 yes O1 C15 O1 129.918 1_555 1_555 8_555 yes C2 C16 C2 113.204 1_555 1_555 8_555 yes 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 O1 Ti6 2.01618 1_555 1_555 yes O1 C15 1.18826 1_555 1_555 yes C2 C2 1.41712 1_555 32_555 yes C2 N3 1.37305 1_555 1_555 yes C2 C16 1.39384 1_555 1_555 yes N3 C2 1.37305 1_555 1_555 yes N3 C 1.7927 1_555 21_544 yes C4 C 1.39601 1_555 5_655 yes C4 C 1.41013 1_555 28_656 yes C5 C5 0.61452 1_555 11_556 yes C N3 1.7927 1_555 21_555 yes C C4 1.39601 1_555 5_655 yes C C4 1.41013 1_555 26_466 yes Ti6 O1 2.01618 1_555 1_555 yes Ti6 O1 2.01618 1_555 11_556 yes Ti6 Ti6 2.36946 1_555 7_555 yes Ti6 O7 1.80557 1_555 1_555 yes Ti6 O11 1.88298 1_555 1_555 yes Ti6 O11 1.88298 1_555 11_556 yes Ti6 O12 2.15422 1_555 1_555 yes O7 Ti6 1.80557 1_555 1_555 yes O7 C13 1.30874 1_555 1_555 yes C8 C8 1.3667 1_555 5_655 yes C8 N9 1.3083 1_555 1_555 yes C8 C14 1.39449 1_555 1_555 yes N9 C8 1.3083 1_555 1_555 yes O11 Ti6 1.88298 1_555 1_555 yes O11 Ti6 1.88298 1_555 7_555 yes O12 Ti6 2.15422 1_555 1_555 yes O12 Ti6 2.15422 1_555 8_555 yes C13 O7 1.30874 1_555 1_555 yes C13 O7 1.30874 1_555 7_555 yes C13 C14 1.41255 1_555 1_555 yes C14 C8 1.39449 1_555 1_555 yes C14 C8 1.39449 1_555 7_555 yes C14 C13 1.41255 1_555 1_555 yes C15 O1 1.18826 1_555 1_555 yes C15 O1 1.18826 1_555 8_555 yes C15 C16 1.65599 1_555 1_555 yes C16 C2 1.39384 1_555 1_555 yes C16 C2 1.39384 1_555 8_555 yes C16 C15 1.65599 1_555 1_555 yes loop_ _pd_meas_intensity_total _pd_calc_intensity_total _pd_proc_intensity_bkg_calc _pd_proc_ls_weight 15942 0 0 0 16200 0 0 0 16087 0 0 0 16049 0 0 0 16720 0 0 0 17148 0 0 0 16907 0 0 0 16862 0 0 0 16663 0 0 0 16262 0 0 0 16801 0 0 0 17095 0 0 0 16609 0 0 0 16107 0 0 0 16343 0 0 0 16095 0 0 0 16214 0 0 0 15892 0 0 0 15425 0 0 0 15789 0 0 0 15448 0 0 0 14996 0 0 0 14736 0 0 0 14456 0 0 0 14694 0 0 0 14434 0 0 0 13942 0 0 0 14266 0 0 0 14111 0 0 0 13596 0 0 0 13484 0 0 0 13673 0 0 0 13655 0 0 0 13026 0 0 0 13291 0 0 0 13746 0 0 0 13391 0 0 0 13027 0 0 0 12791 0 0 0 12739 0 0 0 12341 0 0 0 12433 0 0 0 12536 0 0 0 12317 0 0 0 12193 0 0 0 11896 0 0 0 11726 0 0 0 11697 0 0 0 11756 0 0 0 11571 0 0 0 11705 0 0 0 11869 0 0 0 11607 0 0 0 11403 0 0 0 11407 0 0 0 11268 0 0 0 11094 0 0 0 11326 0 0 0 11467 0 0 0 11190 0 0 0 11061 0 0 0 11057 0 0 0 10833 0 0 0 10841 0 0 0 10980 0 0 0 10749 0 0 0 10875 0 0 0 10849 0 0 0 10785 0 0 0 10682 0 0 0 10784 0 0 0 10907 0 0 0 10664 0 0 0 10668 0 0 0 10633 0 0 0 10626 0 0 0 10422 0 0 0 10411 0 0 0 10552 0 0 0 10503 0 0 0 10300 0 0 0 10382 0 0 0 10438 0 0 0 10580 0 0 0 10421 0 0 0 9915 0 0 0 9957 0 0 0 10179 0 0 0 9822 0 0 0 9809 0 0 0 10362 0 0 0 10528 0 0 0 10147 0 0 0 10380 0 0 0 10187 0 0 0 9891 0 0 0 9783 0 0 0 10046 0 0 0 10000 0 0 0 10142 0 0 0 9713 10994.11707 10990.91172 0.0001029548 9530 10959.09116 10955.83546 0.0001049318 9871 10924.18142 10920.87415 0.0001013069 9910 10889.38764 10886.02756 0.0001009082 9981 10854.7096 10851.2954 0.0001001904 9868 10852.43059 10816.67744 0.0001013377 9929 10834.65866 10782.1734 0.0001007151 9845 10801.10196 10747.78304 0.0001015744 9905 10767.67901 10713.5061 0.0001009591 10001 10734.39022 10679.34232 0.00009999 9922 10701.23605 10645.29145 0.0001007861 9729 10668.21698 10611.35323 0.0001027855 9741 10635.33354 10577.5274 0.0001026589 9607 10602.58625 10543.81372 0.0001040908 9497 10569.97572 10510.21193 0.0001052964 9774 10537.50255 10476.72178 0.0001023123 10114 10505.16744 10443.343 0.0000988728 9912 10472.97108 10410.07535 0.0001008878 9503 10440.91421 10376.91858 0.0001052299 9822 10408.99765 10343.87243 0.0001018123 9824 10377.22224 10310.93665 0.0001017915 9653 10345.5889 10278.11099 0.0001035947 9542 10314.09857 10245.3952 0.0001047998 9587 10282.75227 10212.78903 0.0001043079 9782 10251.55109 10180.29222 0.0001022286 10041 10220.4962 10147.90452 0.0000995917 9691 10189.58878 10115.62569 0.0001031885 9426 10158.83017 10083.45548 0.0001060895 9569 10128.22175 10051.39363 0.0001045041 9666 10097.76497 10019.4399 0.0001034554 9348 10067.4614 9987.59404 0.0001069748 9582 10037.3127 9955.85579 0.0001043623 9513 10007.32064 9924.22492 0.0001051193 9276 9977.48712 9892.70117 0.0001078051 9512 9947.8141 9861.28429 0.0001051304 9336 9918.30374 9829.97405 0.0001071123 9277 9888.95827 9798.77018 0.0001077935 9454 9859.78018 9767.67246 0.0001057753 9619 9830.77196 9736.68062 0.0001039609 9676 9801.93643 9705.79442 0.0001033485 9535 9773.27649 9675.01362 0.0001048768 9588 9744.79529 9644.33798 0.000104297 9556 9716.4962 9613.76724 0.0001046463 9659 9688.38279 9583.30116 0.0001035304 9658 9660.45896 9552.93951 0.0001035411 9634 9632.72879 9522.68203 0.000103799 9784 9605.19674 9492.52848 0.0001022077 9741 9577.86751 9462.47861 0.0001026589 9521 9550.74628 9432.5322 0.000105031 9468 9523.83851 9402.68898 0.0001056189 9501 9497.15013 9372.94873 0.0001052521 9459 9470.6876 9343.3112 0.0001057194 9548 9444.4578 9313.77614 0.000104734 9348 9418.46822 9284.34332 0.0001069748 9480 9392.727 9255.01249 0.0001054852 9629 9367.243 9225.78342 0.0001038529 9687 9342.02579 9196.65586 0.0001032311 9573 9317.08585 9167.62957 0.0001044605 9485 9292.43461 9138.70432 0.0001054296 9470 9268.08461 9109.87986 0.0001055966 9556 9244.04958 9081.15596 0.0001046463 9723 9220.34468 9052.53238 0.0001028489 9839 9196.98662 9024.00887 0.0001016363 9812 9173.99383 8995.58521 0.000101916 9591 9151.38689 8967.26115 0.0001042644 9555 9129.18867 8939.03645 0.0001046572 9698 9107.42481 8910.91089 0.000103114 9949 9086.12403 8882.88421 0.0001005126 9884 9065.31894 8854.95619 0.0001011736 9792 9045.04657 8827.12659 0.0001021242 9707 9025.34957 8799.39518 0.0001030184 9702 9006.27745 8771.76171 0.0001030715 10010 8987.8889 8744.22595 0.0000999001 9559 8970.25493 8716.78768 0.0001046135 9579 8953.46333 8689.44664 0.000104395 9680 8937.62573 8662.20262 0.0001033058 9885 8922.88729 8635.05537 0.0001011634 9839 8909.44079 8608.00467 0.0001016363 9723 8897.54667 8581.05027 0.0001028489 9705 8887.56116 8554.19195 0.0001030397 9751 8879.97301 8527.42948 0.0001025536 10018 8875.44598 8500.76261 0.0000998203 10086 8874.85746 8474.19113 0.0000991473 10146 8879.31593 8447.71479 0.000098561 10084 8890.14893 8421.33337 0.000099167 10183 8908.88314 8395.04664 0.0000982029 10248 8937.24397 8368.85436 0.00009758 10333 8977.08051 8342.75631 0.0000967773 10187 9030.0208 8316.75225 0.0000981643 10249 9096.88251 8290.84195 0.0000975705 10265 9177.34001 8265.0252 0.0000974184 10634 9270.62581 8239.30175 0.000094038 10329 9376.99447 8213.67137 0.0000968148 10357 9497.70218 8188.13385 0.0000965531 10456 9632.46028 8162.68895 0.0000956389 10904 9777.71445 8137.33644 0.0000917095 10546 9929.65065 8112.0761 0.0000948227 10595 10089.00712 8086.9077 0.0000943841 10694 10259.72956 8061.83102 0.0000935104 10871 10442.01696 8036.84581 0.0000919879 11065 10630.5758 8011.95187 0.0000903751 11153 10822.51202 7987.14896 0.000089662 11147 11022.98501 7962.43687 0.0000897102 11230 11237.8313 7937.81535 0.0000890472 11408 11463.9592 7913.28419 0.0000876578 11992 11694.14582 7888.84317 0.0000833889 11843 11930.08409 7864.49206 0.0000844381 12364 12181.27971 7840.23063 0.00008088 12185 12449.8916 7816.05866 0.0000820681 12995 12727.25052 7791.97594 0.0000769527 13019 13009.78557 7767.98223 0.0000768108 13130 13307.28695 7744.07731 0.0000761615 13337 13627.3661 7720.26096 0.0000749794 13422 13963.00103 7696.53297 0.0000745045 13728 14306.6927 7672.8931 0.0000728438 13889 14666.63764 7649.34113 0.0000719994 14078 15054.02581 7625.87685 0.0000710328 14523 15464.39551 7602.50003 0.0000688563 14906 15888.97096 7579.21046 0.0000670871 15252 16335.15879 7556.00791 0.0000655652 15744 16815.66427 7532.89216 0.0000635163 16111 17327.44209 7509.863 0.0000620694 16896 17863.27152 7486.9202 0.0000591856 17315 18432.52186 7464.06355 0.0000577534 18060 19047.69468 7441.29282 0.000055371 18347 19705.86711 7418.60781 0.0000545048 18992 20405.42124 7396.00828 0.0000526537 19845 21160.64765 7373.49403 0.0000503905 20764 21982.22917 7351.06483 0.0000481603 21496 22870.32103 7328.72047 0.0000465203 22701 23836.14402 7306.46073 0.0000440509 23615 24900.10797 7284.2854 0.000042346 24863 26074.87767 7262.19426 0.0000402204 26735 27378.04903 7240.18709 0.0000374042 28103 28840.34809 7218.26368 0.0000355834 29912 30490.80693 7196.42382 0.0000334314 31788 32360.6895 7174.66728 0.0000314584 34388 34486.53749 7152.99385 0.0000290799 36861 36893.09528 7131.40333 0.0000271289 39943 39583.98375 7109.89549 0.0000250357 43193 42523.97415 7088.47012 0.0000231519 46534 45612.89191 7067.12701 0.0000214897 50008 48669.6104 7045.86595 0.0000199968 52811 51425.31807 7024.68672 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0.0003869969 2664 2383.37138 2205.44662 0.0003753754 2717 2390.10245 2203.01857 0.000368053 2806 2395.04913 2200.59021 0.0003563792 2851 2397.88902 2198.16157 0.0003507541 2932 2398.38692 2195.7327 0.0003410641 3001 2396.41542 2193.30361 0.0003332223 2981 2391.96982 2190.87435 0.0003354579 3009 2385.17658 2188.44496 0.0003323363 2937 2376.29426 2186.01546 0.0003404835 2832 2365.70876 2183.58589 0.0003531073 2767 2353.92198 2181.1563 0.0003614022 2689 2341.53671 2178.7267 0.0003718855 2549 2329.23871 2176.29714 0.0003923107 2472 2317.77779 2173.86765 0.0004045307 2443 2307.94865 2171.43827 0.0004093328 2318 2300.57249 2169.00903 0.0004314064 2306 2296.47939 2166.57998 0.0004336513 2253 2296.49045 2164.15113 0.0004438526 2238 2301.39887 2161.72254 0.0004468275 2129 2311.94843 2159.29423 0.0004697041 2113 2328.80804 2156.86625 0.0004732608 2152 2352.54101 2154.43862 0.000464684 2210 2383.56928 2152.01139 0.0004524887 2242 2422.13319 2149.58458 0.0004460303 2225 2468.24898 2147.15824 0.0004494382 2218 2521.66692 2144.73241 0.0004508566 2331 2581.83465 2142.30711 0.0004290004 2395 2647.87086 2139.88238 0.0004175365 2449 2718.55427 2137.45827 0.0004083299 2550 2792.33189 2135.03481 0.0003921569 2539 2867.35059 2132.61203 0.0003938558 2747 2941.51336 2130.18997 0.0003640335 2893 3012.55819 2127.76867 0.0003456619 3066 3078.15957 2125.34817 0.0003261579 3234 3136.04053 2122.92849 0.0003092146 3390 3184.09592 2120.50969 0.0002949853 3509 3220.50861 2118.09179 0.0002849815 3692 3243.85668 2115.67484 0.0002708559 3836 3253.19722 2113.25886 0.0002606882 3897 3248.12313 2110.84391 0.0002566076 3975 3228.7841 2108.43001 0.0002515723 3907 3195.87408 2106.0172 0.0002559509 3900 3150.58396 2103.60553 0.0002564103 3752 3094.52428 2101.19502 0.0002665245 3481 3029.62441 2098.78572 0.0002872738 3287 2958.01904 2096.37766 0.0003042288 3161 2881.92942 2093.97088 0.0003163556 2925 2803.5482 2091.56543 0.0003418803 2816 2724.93751 2089.16133 0.0003551136 2578 2647.94656 2086.75863 0.0003878976 2532 2574.14981 2084.35736 0.0003949447 2445 2504.81136 2081.95756 0.000408998 2290 2440.87126 2079.55928 0.0004366812 2137 2382.95263 2077.16254 0.0004679457 2119 2331.38648 2074.7674 0.0004719207 2116 2286.24733 2072.37388 0.0004725898 2051 2247.39711 2069.98202 0.000487567 2015 2214.53085 2067.59187 0.0004962779 2015 2187.2219 2065.20346 0.0004962779 2017 2164.96265 2062.81683 0.0004957858 1984 2147.1997 2060.43203 0.0005040323 2005 2133.36223 2058.04908 0.0004987531 1984 2122.8835 2055.66803 0.0005040323 1937 2115.21635 2053.28892 0.0005162623 1944 2109.8434 2050.91179 0.0005144033 1955 2106.28344 2048.53667 0.000511509 1964 2104.09505 2046.16361 0.000509165 1976 2102.87876 2043.79265 0.0005060729 1971 2102.27839 2041.42382 0.0005073567 1970 2101.98247 2039.05717 0.0005076142 1922 2101.7259 2036.69273 0.0005202914 1965 2101.29182 2034.33054 0.0005089059 1970 2100.51398 2031.97065 0.0005076142 1985 2099.27903 2029.6131 0.0005037783 2006 2097.52872 2027.25791 0.0004985045 2016 2095.26184 2024.90514 0.0004960317 1997 2092.5356 2022.55483 0.0005007511 2002 2089.46681 2020.20701 0.0004995005 2031 2086.23244 2017.86173 0.0004923683 1986 2083.07052 2015.51902 0.0005035247 2031 2080.28076 2013.17892 0.0004923683 2011 2078.2254 2010.84149 0.000497265 2000 2077.33042 2008.50674 0.0005 1946 2078.08625 2006.17474 0.0005138746 1945 2081.04781 2003.84552 0.0005141388 2011 2086.83276 2001.51911 0.000497265 1992 2096.11716 1999.19556 0.000502008 1975 2109.62605 1996.87492 0.0005063291 1992 2128.11923 1994.55721 0.000502008 2005 2152.36925 1992.24249 0.0004987531 1997 2183.13181 1989.9308 0.0005007511 2014 2221.10809 1987.62216 0.0004965243 1993 2266.89899 1985.31664 0.0005017561 2024 2320.95408 1983.01426 0.0004940711 2066 2383.51668 1980.71507 0.0004840271 2061 2454.56975 1978.41912 0.0004852014 2084 2533.78694 1976.12643 0.0004798464 2107 2620.49415 1973.83706 0.0004746084 2191 2713.64569 1971.55104 0.0004564126 2279 2811.82259 1969.26842 0.0004387889 2358 2913.2537 1966.98925 0.0004240882 2430 3015.86295 1964.71355 0.0004115226 2537 3117.34359 1962.44137 0.0003941663 2631 3215.25312 1960.17276 0.0003800836 2777 3307.13173 1957.90776 0.0003601008 2915 3390.62592 1955.6464 0.0003430532 3125 3463.61877 1953.38874 0.00032 3326 3524.35054 1951.13481 0.0003006615 3461 3571.5221 1948.88466 0.0002889338 3578 3604.37223 1946.63833 0.0002794857 3719 3622.72117 1944.39586 0.0002688895 3754 3626.97713 1942.15729 0.0002663825 3684 3618.10265 1939.92266 0.0002714441 3630 3597.54599 1937.69203 0.0002754821 3590 3567.14025 1935.46543 0.0002785515 3564 3528.98038 1933.2429 0.0002805836 3528 3485.28575 1931.02449 0.0002834467 3552 3438.26144 1928.81024 0.0002815315 3533 3389.96775 1926.6002 0.0002830456 3518 3342.20491 1924.3944 0.0002842524 3634 3296.42663 1922.19289 0.0002751789 3735 3253.67919 1919.99571 0.0002677376 3768 3214.5771 1917.80291 0.0002653928 3768 3179.30872 1915.61453 0.0002653928 3903 3147.67094 1913.43061 0.0002562132 3977 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2500.2891 1858.35885 0.000443459 2254 2517.93041 1856.31206 0.0004436557 2193 2537.613 1854.27097 0.0004559964 2126 2558.06655 1852.23563 0.0004703669 2169 2578.03927 1850.20608 0.000461042 2185 2596.36756 1848.18238 0.0004576659 2180 2612.04135 1846.16455 0.0004587156 2194 2624.25529 1844.15266 0.0004557885 2220 2632.45192 1842.14674 0.0004504505 2226 2636.34192 1840.14684 0.0004492363 2206 2635.91163 1838.15301 0.0004533092 2163 2631.40686 1836.16529 0.0004623209 2157 2623.30227 1834.18372 0.0004636069 2138 2612.254 1832.20836 0.0004677268 2097 2599.03968 1830.23925 0.0004768717 2100 2584.49322 1828.27643 0.0004761905 2101 2569.43641 1826.31995 0.0004759638 2087 2554.61438 1824.36986 0.0004791567 2101 2540.63899 1822.4262 0.0004759638 2127 2527.94559 1820.48902 0.0004701457 2068 2516.76437 1818.55837 0.000483559 2081 2507.10923 1816.63428 0.0004805382 2166 2498.78572 1814.71681 0.0004616805 2163 2491.41282 1812.80601 0.0004623209 2203 2484.46095 1810.90191 0.0004539265 2281 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1723.79208 0.0004405286 2308 2242.25205 1722.30202 0.0004332756 2308 2230.05864 1720.82121 0.0004332756 2273 2214.37888 1719.34968 0.0004399472 2234 2195.73978 1717.88749 0.0004476276 2257 2174.75077 1716.43468 0.000443066 2192 2152.07388 1714.99131 0.0004562044 2130 2128.39202 1713.55743 0.0004694836 2094 2104.37711 1712.13307 0.0004775549 2084 2080.6602 1710.7183 0.0004798464 2051 2057.8043 1709.31317 0.000487567 1963 2036.28314 1707.91771 0.0005094244 1901 2016.46489 1706.53198 0.0005260389 1885 1998.60337 1705.15604 0.000530504 1904 1982.83448 1703.78992 0.0005252101 1937 1969.18038 1702.43369 0.0005162623 1925 1957.55792 1701.08738 0.0005194805 1921 1947.79265 1699.75105 0.0005205622 1999 1939.63605 1698.42475 0.0005002501 2031 1932.78499 1697.10852 0.0004923683 2054 1926.90234 1695.80243 0.0004868549 2084 1921.63779 1694.50651 0.0004798464 2136 1916.64661 1693.22082 0.0004681648 2241 1911.60795 1691.9454 0.0004462294 2298 1906.23848 1690.68032 0.000435161 2305 1900.30459 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1661.57723 0.0006203474 1619 1744.49958 1660.60998 0.0006176652 1619 1750.95659 1659.65447 0.0006176652 1611 1757.95107 1658.71075 0.0006207325 1623 1765.2681 1657.77887 0.0006161429 1623 1772.68398 1656.85888 0.0006161429 1649 1779.97261 1655.95084 0.0006064281 1630 1786.91322 1655.0548 0.0006134969 1684 1793.29793 1654.1708 0.0005938242 1682 1798.93977 1653.2989 0.0005945303 1678 1803.68051 1652.43915 0.0005959476 1714 1807.39731 1651.59161 0.0005834306 1661 1810.0088 1650.75631 0.000602047 1664 1811.47917 1649.93331 0.0006009615 1627 1811.82017 1649.12268 0.0006146281 1618 1811.09164 1648.32444 0.000618047 1682 1809.39907 1647.53867 0.0005945303 1689 1806.88972 1646.7654 0.0005920663 1683 1803.74596 1646.0047 0.0005941771 1615 1800.17793 1645.2566 0.000619195 1629 1796.41427 1644.52117 0.0006138735 1638 1792.69278 1643.79846 0.0006105006 1612 1789.25061 1643.08851 0.0006203474 1645 1786.31498 1642.39139 0.0006079027 1640 1784.0952 1641.70713 0.0006097561 1695 1782.7757 1641.03579 0.0005899705 1729 1782.51095 1640.37743 0.000578369 1729 1783.42237 1639.7321 0.000578369 1694 1785.5971 1639.09984 0.0005903188 1678 1789.08874 1638.48071 0.0005959476 1724 1793.91972 1637.87477 0.0005800464 1765 1800.08507 1637.28205 0.0005665722 1737 1807.55687 1636.70263 0.0005757052 1725 1816.28966 1636.13654 0.0005797101 1766 1826.22529 1635.58384 0.0005662514 1775 1837.29764 1635.04458 0.0005633803 1761 1849.43637 1634.51881 0.0005678592 1807 1862.56921 1634.0066 0.0005534034 1791 1876.62353 1633.50797 0.0005583473 1823 1891.52553 1633.023 0.0005485464 1801 1907.19873 1632.55173 0.0005552471 1751 1923.5611 1632.09422 0.0005711022 1745 1940.5212 1631.65051 0.0005730659 1701 1957.97423 1631.22067 0.0005878895 1722 1975.79737 1630.80473 0.0005807201 1720 1993.84689 1630.40276 0.0005813953 1721 2011.95541 1630.0148 0.0005810575 1732 2029.93046 1629.64091 0.0005773672 1785 2047.55588 1629.28115 0.0005602241 1723 2064.59401 1628.93556 0.0005803831 1690 2080.7905 1628.60419 0.000591716 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1890.30637 1625.1546 0.000524109 1891 1876.78506 1625.22728 0.0005288207 1851 1864.9947 1625.31566 0.0005402485 1847 1855.09147 1625.4198 0.0005414185 1805 1847.21042 1625.53975 0.0005540166 1825 1841.46577 1625.67557 0.0005479452 1835 1837.95073 1625.82731 0.0005449591 1827 1836.73748 1625.99502 0.0005473454 1806 1837.87683 1626.17876 0.0005537099 1787 1841.3976 1626.37858 0.0005595971 1865 1847.30584 1626.59453 0.000536193 1812 1855.58411 1626.82666 0.0005518764 1811 1866.19038 1627.07504 0.0005521811 1849 1879.05721 1627.3397 0.0005408329 1926 1894.09093 1627.62072 0.0005192108 1951 1911.17102 1627.91813 0.0005125577 1974 1930.14963 1628.232 0.0005065856 2022 1950.85193 1628.56237 0.0004945598 2096 1973.07651 1628.9093 0.0004770992 2147 1996.59703 1629.27285 0.0004657662 2173 2021.16409 1629.65306 0.0004601933 2225 2046.5086 1630.05 0.0004494382 2153 2072.34605 1630.46371 0.0004644682 2257 2098.3816 1630.89424 0.000443066 2213 2124.31648 1631.34166 0.0004518753 2232 2149.8552 1631.80602 0.0004480287 2167 2174.71335 1632.28736 0.0004614675 2153 2198.6251 1632.78575 0.0004644682 2142 2221.35213 1633.30123 0.0004668534 2106 2242.69053 1633.83386 0.0004748338 2138 2262.47613 1634.3837 0.0004677268 2171 2280.58989 1634.95079 0.0004606172 2127 2296.95954 1635.5352 0.0004701457 2124 2311.55942 1636.13697 0.0004708098 2095 2324.40765 1636.75616 0.000477327 2135 2335.56031 1637.39282 0.0004683841 2173 2345.10366 1638.04701 0.0004601933 2130 2353.14329 1638.71878 0.0004694836 2119 2359.79348 1639.40818 0.0004719207 2098 2365.16486 1640.11527 0.0004766444 2112 2369.35175 1640.84011 0.0004734848 2072 2372.42298 1641.58274 0.0004826255 1989 2374.41125 1642.34322 0.0005027652 1982 2375.30877 1643.1216 0.0005045409 1987 2375.064 1643.91794 0.0005032713 2002 2373.58224 1644.7323 0.0004995005 2037 2370.73098 1645.56472 0.000490918 2064 2366.34724 1646.41526 0.0004844961 2146 2360.24923 1647.28397 0.0004659832 2082 2352.24894 1648.17091 0.0004803074 2155 2342.16678 1649.07614 0.0004640371 2179 2329.84639 1649.99969 0.0004589261 2231 2315.16863 1650.94164 0.0004482295 2294 2298.06361 1651.90204 0.0004359198 2299 2278.52051 1652.88093 0.0004349717 2363 2256.59412 1653.87837 0.0004231909 2351 0 0 0.0004253509 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _pd_refln_d_spacing _gsas_i100_meas 1 1 0 9993.8240 9578.9492 0.0 13.177 6.62 1 0 1 51567.5586 49490.0466 180.0 12.995 100.00 2 0 0 23794.5326 24124.8602 180.0 9.318 8.23 0 0 2 124460.5434 119136.3783 -0.0 9.066 40.48 2 1 1 21190.6071 19070.1127 -0.0 7.572 23.45 1 1 2 2456.4858 2330.5760 -180.0 7.469 1.89 2 2 0 456.5448 5042.8062 180.0 6.589 0.08 2 0 2 210.2136 2065.9750 180.0 6.498 0.11 3 1 0 9642.6187 10047.9202 180.0 5.893 2.92 3 0 1 13967.8921 15149.4536 -0.0 5.876 4.64 1 0 3 13364.5882 14402.8582 180.0 5.749 7.31 2 2 2 30784.2259 28172.3897 -180.0 5.330 10.51 3 2 1 5711.9514 5721.1541 180.0 4.970 2.78 3 1 2 11957.2036 12071.4670 180.0 4.941 6.94 2 1 3 11809.6595 13655.8691 -0.0 4.893 8.57 4 0 0 38324.1818 22988.0788 0.0 4.659 3.91 0 0 4 72178.8221 61069.3039 -0.0 4.533 6.97 3 3 0 612.7328 3503.7532 180.0 4.392 0.06 4 1 1 614.9184 3524.4187 180.0 4.385 0.24 3 0 3 78.2454 256.4113 -180.0 4.332 0.02 1 1 4 766.4122 620.5680 -180.0 4.286 0.26 4 2 0 26.7676 11.2044 180.0 4.167 0.00 4 0 2 1353.9105 500.3660 -0.0 4.144 0.28 2 0 4 3655.8248 6802.2814 0.0 4.076 1.08 3 3 2 605.8703 468.7022 -0.0 3.953 0.11 3 2 3 20299.9618 17091.4779 0.0 3.928 8.96 4 2 2 8762.0052 5966.9083 -0.0 3.786 3.03 2 2 4 5277.3562 7824.8555 180.0 3.734 1.27 5 1 0 27212.2560 21716.1494 0.0 3.655 3.81 4 3 1 297.6645 223.4317 -0.0 3.651 0.09 5 0 1 4025.5032 3021.6061 180.0 3.651 0.59 4 1 3 2705.0026 1101.9341 180.0 3.620 1.01 3 1 4 78.5614 21.2906 180.0 3.593 0.03 1 0 5 10944.6972 2942.4679 180.0 3.559 2.87 5 2 1 211.4963 248.4011 -180.0 3.399 0.06 5 1 2 2844.7535 3236.8556 -0.0 3.390 0.81 2 1 5 99.5735 67.8399 -0.0 3.325 0.04 4 4 0 1277.2986 3486.7890 180.0 3.294 0.08 4 0 4 9.8960 212.2160 -0.0 3.249 0.00 5 3 0 1902.3691 475.5008 180.0 3.196 0.22 4 3 3 2225.0735 531.4784 -180.0 3.172 0.65 5 0 3 2714.8816 648.4734 180.0 3.172 0.40 3 3 4 31.5338 12.0428 180.0 3.154 0.01 3 0 5 7991.9811 6116.3642 -180.0 3.132 1.56 6 0 0 286.9006 223.8325 180.0 3.106 0.02 4 4 2 8485.1690 6777.0557 180.0 3.096 1.05 4 2 4 645.0650 1517.2026 -0.0 3.068 0.20 0 0 6 30452.4371 36162.9603 -0.0 3.022 1.62 6 1 1 167.4286 191.8152 0.0 3.021 0.04 5 3 2 432.6990 408.2301 0.0 3.014 0.10 5 2 3 11222.1513 8571.5066 180.0 3.003 2.97 3 2 5 65.5758 29.0866 0.0 2.968 0.02 6 2 0 1610.4960 730.6086 0.0 2.946 0.17 1 1 6 868.9236 403.5821 -180.0 2.945 0.17 6 0 2 1740.5878 1003.1308 180.0 2.938 0.20 2 0 6 1640.5675 1328.7491 0.0 2.874 0.31 5 4 1 816.5082 650.7609 0.0 2.874 0.17 5 1 4 142.5791 183.5303 -180.0 2.845 0.04 4 1 5 111.7665 93.0514 180.0 2.828 0.04 6 2 2 4729.9732 1890.0875 0.0 2.802 1.01 2 2 6 11828.0624 10924.3569 -180.0 2.747 2.03 6 3 1 2075.9369 1905.9339 180.0 2.746 0.40 6 1 3 733.0235 772.2357 180.0 2.733 0.17 3 1 6 15.0557 426.6947 -180.0 2.689 0.00 4 4 4 25.9663 169.6598 0.0 2.665 0.00 7 1 0 8887.1921 10726.1143 180.0 2.635 0.80 5 5 0 6488.7167 7831.3506 0.0 2.635 0.29 7 0 1 18395.1108 21126.7753 -0.0 2.634 1.69 5 4 3 407.3494 340.2881 -0.0 2.622 0.09 5 3 4 5370.3466 3758.0931 0.0 2.612 1.27 4 3 5 4089.6917 2720.3014 -180.0 2.599 1.09 5 0 5 7827.8626 5206.7852 -0.0 2.599 1.04 6 4 0 1523.9183 1300.7984 0.0 2.584 0.13 1 0 7 119.4000 190.9626 0.0 2.565 0.02 6 0 4 7811.0204 13514.6629 -180.0 2.562 0.89 4 0 6 5592.7362 5103.5929 -0.0 2.535 0.81 7 2 1 400.4555 356.6053 -180.0 2.535 0.07 5 5 2 736.6344 570.2149 -180.0 2.531 0.07 7 1 2 2690.1403 2082.3869 180.0 2.531 0.50 6 3 3 524.4969 342.1400 180.0 2.524 0.11 5 2 5 465.0781 301.4458 180.0 2.503 0.12 3 3 6 712.1231 644.9728 180.0 2.490 0.10 6 4 2 175.2604 175.0364 -0.0 2.485 0.03 2 1 7 1952.8671 2116.1463 -0.0 2.473 0.62 6 2 4 2105.8344 2230.8964 0.0 2.470 0.45 7 3 0 1333.2064 779.8648 180.0 2.447 0.11 4 2 6 568.8283 326.3894 180.0 2.446 0.15 7 0 3 7550.7444 3589.5856 0.0 2.436 0.72 3 0 7 442.9090 2529.1100 -180.0 2.391 0.07 6 5 1 143.5080 343.9798 180.0 2.366 0.02 7 3 2 89.2160 208.2201 -0.0 2.362 0.02 7 2 3 663.9514 1541.8123 -0.0 2.357 0.12 6 1 5 1965.9392 3486.9369 -0.0 2.340 0.43 8 0 0 10232.8304 12602.7330 180.0 2.329 0.40 5 1 6 101.7322 123.5401 -0.0 2.329 0.03 3 2 7 741.0194 751.2634 -0.0 2.316 0.21 7 4 1 634.7102 624.0336 -0.0 2.293 0.10 8 1 1 1805.9370 1775.5590 -0.0 2.293 0.28 7 1 4 3029.7584 3646.7289 -180.0 2.278 0.58 5 5 4 4028.3777 4848.7040 -180.0 2.278 0.38 5 4 5 62.2508 84.6542 -180.0 2.270 0.01 0 0 8 2691.4957 3741.6656 0.0 2.266 0.10 8 2 0 2443.8387 3393.6625 180.0 2.260 0.18 8 0 2 4946.2424 6734.0336 -180.0 2.256 0.40