#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:18:06 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1217 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000022.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_4000022 loop_ _publ_author_name 'Harvey, Howard G.' 'Attfield, Martin P.' _publ_section_title ; Synthesis, Crystal Structures, and Properties of Novel Lamellar Gallium Methylenediphosphonates ; _journal_issue 2 _journal_name_full 'Chemistry of Materials' _journal_page_first 199 _journal_page_last 209 _journal_paper_doi 10.1021/cm034745q _journal_volume 16 _journal_year 2004 _chemical_formula_sum 'C6 Ga2 N O14 P4' _chemical_formula_weight 573.40 _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_date 2003-07-14T15:55 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2003-07-14T15:55 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 95.4863(30) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 22.1628(8) _cell_length_b 8.57244(18) _cell_length_c 9.44553(16) _cell_volume 1786.33(8) _computing_structure_refinement GSAS _diffrn_radiation_polarisn_ratio 0.98 _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 1.250782 _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 2003-07-14T15:55|HGH162|Martin_Attfield|Stn_2.3 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.01 _pd_meas_2theta_range_max 80.0 _pd_meas_2theta_range_min 5.0 _pd_meas_number_of_points 7501 _pd_phase_name GaP2O7C3N0.5H11.5(2) _pd_proc_2theta_range_inc 0.01 _pd_proc_2theta_range_max 80.00727 _pd_proc_2theta_range_min 5.00727 _pd_proc_info_datetime 2003-07-14T15:55:25 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 3 terms. Shifted Chebyshev function of 1st kind 1: 0.00000 2: 0.00000 3: 0.00000 ; _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) = 0.000 #2(GV) = 0.000 #3(GW) = 3.242 #4(GP) = 0.000 #5(LX) = 1.339 #6(LY) = 2.637 #7(S/L) = 0.0005 #8(H/L) = 0.0005 #9(trns) = 0.00 #10(shft)= 0.0000 #11(stec)= 45.87 #12(ptec)= 0.00 #13(sfec)= 0.00 #14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000 #17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 1.0 0.0 0.0 ; _pd_proc_ls_prof_R_factor 0.0652 _pd_proc_ls_prof_wR_expected 0.0597 _pd_proc_ls_prof_wR_factor 0.0877 _pd_proc_number_of_points 7501 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.49 _refine_ls_matrix_type full _refine_ls_number_parameters 51 _refine_ls_number_restraints 21 _refine_ls_R_Fsqd_factor 0.20919 _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 0.973 _reflns_d_resolution_low 11.031 _reflns_limit_h_max 22 _reflns_limit_h_min 0 _reflns_limit_k_max 8 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min -9 _reflns_number_observed 1012 _cod_data_source_file cm034745qsi20030806_114023.cif _cod_data_source_block GaP2O7C3N0.5H11.5(2)_publ _cod_original_cell_volume 1786.33215 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 4000022 _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+1/2 -1 -x,-y,-z -2 +x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z -102 +x+1/2,-y+1/2,+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 GA GA1 0.1815 0.4837(5) 0.5592(5) 1.0 Uiso 0.0279(8) 8 P P1 0.2442(4) 0.6921(10) 0.8041(9) 1.0 Uiso 0.0279(8) 8 P P2 0.1137(4) 0.6842(8) 0.7884(10) 1.0 Uiso 0.0279(8) 8 O 01 0.2397(6) 0.5735(15) 0.9240(12) 1.0 Uiso 0.0098(17) 8 O O2 0.3028(6) 0.7887(12) 0.8328(16) 1.0 Uiso 0.0098(17) 8 O O3 0.0514(5) 0.7649(15) 0.7583(18) 1.0 Uiso 0.0098(17) 8 O O4 0.1162(5) 0.5962(17) 0.9283(11) 1.0 Uiso 0.0098(17) 8 O O5 0.2472(5) 0.6040(14) 0.6617(11) 1.0 Uiso 0.0098(17) 8 O O6 0.1254(6) 0.5425(13) 0.6971(12) 1.0 Uiso 0.0098(17) 8 O O7 0.3409(7) 0.8184(12) 0.5657(14) 1.0 Uiso 0.0098(17) 8 C C1 0.1777(5) 0.8135(13) 0.7912(31) 1.0 Uiso 0.0098(17) 8 C C2 0.0152(8) 0.6845(12) 0.3771(5) 1.0 Uiso 0.0098(17) 8 N N1 0.0 0.7840(12) 0.25 1.0 Uiso 0.0098(17) 4 C C3 0.05293(27) 0.8844(12) 0.2252(19) 1.0 Uiso 0.0098(17) 8 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 F 0.0 0.069 0.053 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430 26.1476 0.27760 International_Tables_Vol_C GA 8.0 -1.354 0.777 15.2354 3.06690 6.70060 0.24120 4.35910 10.7805 2.96230 61.4135 1.71890 International_Tables_Vol_C P 16.0 0.283 0.434 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 International_Tables_Vol_C O 56.0 0.047 0.032 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 0.017 0.009 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 International_Tables_Vol_C N 4.0 0.029 0.018 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag 01 GA1 O2 91.7(6) -2_565 . 102_546 N 01 GA1 O4 89.6(7) -2_565 . -2_565 N 01 GA1 O5 87.1(5) -2_565 . 1_555 N 01 GA1 O6 178.5(7) -2_565 . 1_555 N 01 GA1 O7 88.4(7) -2_565 . -101_566 N O2 GA1 O4 96.6(6) 102_546 . -2_565 N O2 GA1 O5 96.0(7) 102_546 . 1_555 N O2 GA1 O6 88.1(6) 102_546 . 1_555 N O2 GA1 O7 175.3(7) 102_546 . -101_566 N O4 GA1 O5 167.1(7) -2_565 . 1_555 N O4 GA1 O6 91.9(5) -2_565 . 1_555 N O4 GA1 O7 78.7(6) -2_565 . -101_566 N O5 GA1 O6 91.5(6) 1_555 . 1_555 N O5 GA1 O7 88.7(6) 1_555 . -101_566 N O6 GA1 O7 92.0(5) 1_555 . -101_566 N 01 P1 O2 109.8(10) 1_555 . 1_555 N 01 P1 O5 109.2(10) 1_555 . 1_555 N 01 P1 C1 108.9(12) 1_555 . 1_555 N O2 P1 O5 108.0(6) 1_555 . 1_555 N O2 P1 C1 111.8(8) 1_555 . 1_555 N O5 P1 C1 109.0(11) 1_555 . 1_555 N O3 P2 O4 109.9(9) 1_555 . 1_555 N O3 P2 O6 116.7(11) 1_555 . 1_555 N O3 P2 C1 114.6(8) 1_555 . 1_555 N O4 P2 O6 95.9(8) 1_555 . 1_555 N O4 P2 C1 109.3(13) 1_555 . 1_555 N O6 P2 C1 108.9(10) 1_555 . 1_555 N GA1 01 P1 137.7(9) -2_566 . 1_555 N GA1 O2 P1 130.6(9) 102_556 . 1_555 N GA1 O4 P2 134.0(10) -2_566 . 1_555 N GA1 O5 P1 126.3(8) 1_555 . 1_555 N GA1 O6 P2 137.4(9) 1_555 . 1_555 N P1 C1 P2 106.5(7) 1_555 . 1_555 N C2 N1 C2 109.9(6) 1_555 . 2_555 N C2 N1 C3 109.74(34) 1_555 . 1_555 N C2 N1 C3 108.96(33) 1_555 . 2_555 N C2 N1 C3 108.96(33) 2_555 . 1_555 N C2 N1 C3 109.74(34) 2_555 . 2_555 N C3 N1 C3 109.5(6) 1_555 . 2_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 GA1 01 1.963(6) . -2_565 N GA1 O2 1.972(6) . 102_546 N GA1 O4 1.937(6) . -2_565 N GA1 O5 1.962(6) . 1_555 N GA1 O6 1.951(6) . 1_555 N GA1 O7 2.099(6) . -101_566 N P1 P2 2.882(11) . 1_555 N P1 01 1.532(6) . 1_555 N P1 O2 1.542(6) . 1_555 N P1 O5 1.550(6) . 1_555 N P1 C1 1.799(6) . 1_555 N P2 P1 2.882(11) . 1_555 N P2 O3 1.547(6) . 1_555 N P2 O4 1.518(6) . 1_555 N P2 O6 1.526(6) . 1_555 N P2 C1 1.797(6) . 1_555 N 01 GA1 1.963(6) . -2_566 N 01 P1 1.532(6) . 1_555 N O2 GA1 1.972(6) . 102_556 N O2 P1 1.542(6) . 1_555 N O3 P2 1.547(6) . 1_555 N O4 GA1 1.937(6) . -2_566 N O4 P2 1.518(6) . 1_555 N O5 GA1 1.962(6) . 1_555 N O5 P1 1.550(6) . 1_555 N O6 GA1 1.951(6) . 1_555 N O6 P2 1.526(6) . 1_555 N O7 GA1 2.099(6) . -101_566 N C1 P1 1.799(6) . 1_555 N C1 P2 1.797(6) . 1_555 N C2 N1 1.485(5) . 1_555 N N1 C2 1.485(5) . 1_555 N N1 C2 1.485(5) . 2_555 N N1 C3 1.491(4) . 1_555 N N1 C3 1.491(4) . 2_555 N C3 N1 1.491(4) . 1_555 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 1012.0 . . . 952.0 0.0002897 992.84003 0.0 1061.0 0.0002808 992.67975 0.0 1026.0 0.0002836 991.07666 0.0 997.0 0.0002860 989.47363 0.0 954.0 0.0002895 987.87054 0.0 930.0 0.0002915 986.26752 0.0 979.0 0.0002874 984.66443 0.0 967.0 0.0002884 983.06140 0.0 931.0 0.0002915 981.45831 0.0 957.0 0.0002893 979.85535 0.0 1037.0 0.0002827 978.25226 0.0 902.0 0.0002939 976.64923 0.0 1008.0 0.0002851 975.04614 0.0 1035.0 0.0002829 973.44312 0.0 998.0 0.0002859 971.84003 0.0 955.0 0.0002894 970.23700 0.0 979.0 0.0002874 968.63391 0.0 978.0 0.0002875 967.03094 0.0 965.0 0.0002886 965.42786 0.0 983.0 0.0002871 963.82483 0.0 988.0 0.0002867 962.22174 0.0 981.0 0.0002873 960.61871 0.0 947.0 0.0002901 959.01563 0.0 931.0 0.0002915 957.41260 0.0 956.0 0.0002894 955.80951 0.0 887.0 0.0002952 954.20642 0.0 937.0 0.0002910 952.60345 0.0 924.0 0.0002921 951.00037 0.0 991.0 0.0002865 949.39734 0.0 932.0 0.0002914 947.79425 0.0 889.0 0.0002951 946.19122 0.0 920.0 0.0002924 944.58813 0.0 942.0 0.0002905 942.98511 0.0 916.0 0.0002927 941.38202 0.0 896.0 0.0002945 939.77905 0.0 980.0 0.0002874 938.17596 0.0 882.0 0.0002957 936.57294 0.0 999.0 0.0002858 934.96985 0.0 927.0 0.0002918 933.36682 0.0 920.0 0.0002924 931.76373 0.0 988.0 0.0002867 930.16071 0.0 961.0 0.0002889 928.55762 0.0 949.0 0.0002899 926.95459 0.0 923.0 0.0002921 925.35150 0.0 972.0 0.0002880 923.74854 0.0 860.0 0.0002976 922.14545 0.0 940.0 0.0002907 920.54242 0.0 829.0 0.0003004 918.93933 0.0 936.0 0.0002910 917.33630 0.0 902.0 0.0002939 915.73322 0.0 913.0 0.0002930 914.13013 0.0 931.0 0.0002915 912.52710 0.0 960.0 0.0002890 910.92401 0.0 880.0 0.0002959 909.32104 0.0 930.0 0.0002915 907.71796 0.0 914.0 0.0002929 906.11493 0.0 946.0 0.0002902 904.51184 0.0 931.0 0.0002915 902.90881 0.0 931.0 0.0002915 901.30573 0.0 923.0 0.0002921 899.70270 0.0 900.0 0.0002941 898.09961 0.0 918.0 0.0002926 896.49664 0.0 886.0 0.0002953 894.89355 0.0 899.0 0.0002942 893.29053 0.0 890.0 0.0002950 891.68744 0.0 946.0 0.0002902 890.08441 0.0 843.0 0.0002991 888.48132 0.0 966.0 0.0002885 886.87830 0.0 882.0 0.0002957 885.27521 0.0 857.0 0.0002979 883.67224 0.0 843.0 0.0002991 882.06915 0.0 845.0 0.0002990 880.46613 0.0 850.0 0.0002985 878.86304 0.0 836.0 0.0002998 877.26001 0.0 894.0 0.0002946 876.28729 0.0 855.0 0.0002981 875.31458 0.0 943.0 0.0002904 874.34192 0.0 858.0 0.0002978 873.36914 0.0 929.0 0.0002916 872.39648 0.0 932.0 0.0002914 871.42377 0.0 887.0 0.0002952 870.45111 0.0 904.0 0.0002938 869.47839 0.0 874.0 0.0002964 868.50568 0.0 870.0 0.0002967 867.53296 0.0 886.0 0.0002953 866.56030 0.0 910.0 0.0002933 865.58759 0.0 889.0 0.0002951 864.61493 0.0 918.0 0.0002926 863.64221 0.0 879.0 0.0002959 862.66949 0.0 840.0 0.0002994 861.69678 0.0 880.0 0.0002959 860.72412 0.0 889.0 0.0002951 859.75140 0.0 920.0 0.0002924 858.77875 0.0 913.0 0.0002930 857.80597 0.0 945.0 0.0002903 856.83331 0.0 873.0 0.0002965 855.86060 0.0 921.0 0.0002923 854.88794 0.0 858.0 0.0002978 853.91522 0.0 870.0 0.0002967 852.94250 0.0 895.0 0.0002946 851.96979 0.0 884.0 0.0002955 850.99707 0.0 924.0 0.0002921 850.02441 0.0 877.0 0.0002961 849.05170 0.0 915.0 0.0002928 848.07904 0.0 906.0 0.0002936 847.10632 0.0 912.0 0.0002931 846.13361 0.0 887.0 0.0002952 845.16089 0.0 875.0 0.0002963 844.18823 0.0 917.0 0.0002927 843.21552 0.0 930.0 0.0002915 842.24280 0.0 931.0 0.0002915 841.27008 118.15038 907.0 0.0002935 840.29742 124.51707 910.0 0.0002933 839.32471 131.41098 915.0 0.0002928 838.35205 138.89180 869.0 0.0002968 837.37933 147.02785 967.0 0.0002884 836.40662 155.89766 1017.0 0.0002843 835.43390 165.59184 909.0 0.0002933 834.46124 176.21536 929.0 0.0002916 833.48853 187.89040 1013.0 0.0002847 832.51587 200.75977 921.0 0.0002923 831.54315 214.99126 996.0 0.0002860 830.57043 230.78297 992.0 0.0002864 829.59772 248.37025 940.0 0.0002907 828.62506 268.03421 955.0 0.0002894 827.65234 290.11276 1003.0 0.0002855 826.67963 315.01492 1024.0 0.0002838 825.70691 343.23938 1055.0 0.0002813 824.73419 375.39896 985.0 0.0002869 823.76154 412.25293 1106.0 0.0002773 822.78882 454.75089 1158.0 0.0002734 821.81616 504.09171 1174.0 0.0002722 820.84344 561.80603 1196.0 0.0002706 819.87073 629.87079 1207.0 0.0002698 818.89801 710.87488 1348.0 0.0002599 817.92535 808.27356 1406.0 0.0002560 816.95264 926.82062 1605.0 0.0002436 815.97998 1073.42737 1650.0 0.0002410 815.00720 1259.08044 1919.0 0.0002263 814.03455 1503.19836 2066.0 0.0002190 813.06183 1842.69397 2700.0 0.0001923 812.08917 2347.80518 3310.0 0.0001721 811.11646 3142.86035 4735.0 0.0001382 810.14374 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0.000833 308.20544 30.84737 305.0 0.000830 308.17166 31.22337 305.0 0.000830 308.13782 31.73858 324.0 0.000817 308.10400 32.35918 323.0 0.000818 308.07016 33.05822 324.0 0.000817 308.03638 33.75614 346.0 0.000803 308.00253 34.43050 346.0 0.000803 307.96872 35.04731 309.0 0.000827 307.93488 35.58440 318.0 0.000821 307.90109 36.03323 321.0 0.000819 307.86725 36.39651 340.0 0.000806 307.83344 36.68263 353.0 0.000798 307.79962 36.89919 288.0 0.000842 307.76578 37.04825 305.0 0.000830 307.73196 37.12400 318.0 0.000821 307.69815 37.11300 287.0 0.000842 307.66434 36.99627 335.0 0.000810 307.63049 36.75003 340.0 0.000806 307.59668 36.37041 292.0 0.000839 307.56287 35.85649 296.0 0.000836 307.52905 35.23453 310.0 0.000826 307.49521 34.54121 290.0 0.000840 307.46140 33.82793 305.0 0.000830 307.42758 33.14046 324.0 0.000817 307.39377 32.51417 307.0 0.000829 307.35992 31.97171 317.0 0.000822 307.32614 31.52407 280.0 0.000847 307.29230 31.17267 311.0 0.000826 307.25848 30.91175 326.0 0.000816 307.22464 30.73028 329.0 0.000814 307.19086 30.61354 342.0 0.000805 307.15701 30.54443 341.0 0.000806 307.12320 30.50480 311.0 0.000826 307.08936 30.47674 272.0 0.000853 307.05557 30.44376 277.0 0.000850 307.02173 30.39209 346.0 0.000803 306.98792 30.31345 348.0 0.000801 306.95410 30.19821 323.0 0.000818 306.92029 30.04663 326.0 0.000816 306.88644 29.86112 312.0 0.000825 306.85263 29.64742 308.0 0.000828 306.81882 29.35944 307.0 0.000829 306.78500 29.11492 321.0 0.000819 306.75116 28.86921 337.0 0.000808 306.71735 28.68483 322.0 0.000818 306.68353 28.46629 305.0 0.000830 306.64972 28.27608 299.0 0.000834 306.61588 28.12683 337.0 0.000808 306.58206 28.03545 311.0 0.000826 306.54825 28.02519 335.0 0.000810 306.51440 28.12624 325.0 0.000816 306.48062 28.37369 338.0 0.000808 306.44678 28.80126 306.0 0.000829 306.41296 29.42968 344.0 0.000804 306.37912 30.24650 279.0 0.000848 306.34534 31.17060 342.0 0.000805 306.31149 32.00154 318.0 0.000821 306.27768 32.42659 336.0 0.000809 306.24384 32.26465 313.0 0.000824 306.21005 31.61204 344.0 0.000804 306.17621 30.81945 331.0 0.000812 306.14240 30.05215 300.0 0.000833 306.10858 29.49165 336.0 0.000809 306.07477 29.19496 342.0 0.000805 306.04092 29.17704 326.0 0.000816 306.00711 29.43003 321.0 0.000819 305.97330 29.93208 292.0 0.000839 305.93948 30.64996 295.0 0.000837 305.90564 31.53574 317.0 0.000822 305.87186 32.52020 353.0 0.000798 305.83801 33.50887 285.0 0.000844 305.80420 34.38867 359.0 0.000794 305.77036 35.05123 350.0 0.000800 305.73657 35.42626 312.0 0.000825 305.70273 35.50730 324.0 0.000817 305.66891 35.34924 303.0 0.000831 305.63510 35.04090 321.0 0.000819 305.60126 34.67171 356.0 0.000796 305.56744 34.31047 338.0 0.000808 305.53363 33.99987 334.0 0.000810 305.49982 33.76080 336.0 0.000809 305.46597 33.59994 323.0 0.000818 305.43216 33.51642 323.0 0.000818 305.39832 33.50632 338.0 0.000808 305.36453 33.57574 353.0 0.000798 305.33069 33.69525 367.0 0.000789 305.29688 33.86412 301.0 0.000833 305.26306 34.06010 312.0 0.000825 305.22925 34.24162 311.0 0.000826 305.19540 34.34583 347.0 0.000802 305.16159 34.31780 320.0 0.000820 305.12778 34.14760 262.0 0.000861 305.09396 33.85242 263.0 0.000860 305.06012 33.44506 314.0 0.000824 304.78275 32.93237 309.0 0.000827 304.40067 32.32657 311.0 0.000826 304.01862 31.64745 292.0 0.000839 303.63654 30.91840 306.0 0.000829 303.25476 30.16211 310.0 0.000826 302.87271 29.39853 309.0 0.000827 302.49063 28.64298 322.0 0.000818 302.10886 27.90675 301.0 0.000833 301.72681 27.19890 294.0 0.000838 301.34473 26.52794 284.0 0.000845 300.96265 25.90297 283.0 0.000845 300.58087 25.33401 286.0 0.000843 300.19882 24.83159 313.0 0.000824 299.81674 24.40625 309.0 0.000827 299.43469 24.06787 304.0 0.000831 299.05292 23.82527 275.0 0.000851 298.67084 23.68590 294.0 0.000838 298.28876 23.65602 312.0 0.000825 297.90698 23.74116 296.0 0.000836 297.52493 23.94614 310.0 0.000826 297.14285 24.27468 297.0 0.000835 296.76080 24.72901 340.0 0.000806 296.37903 25.32200 288.0 0.000842 295.99695 26.02641 321.0 0.000819 295.61490 26.84875 318.0 0.000821 295.23312 27.77856 317.0 0.000822 294.85104 28.79971 316.0 0.000822 294.46896 29.89005 297.0 0.000835 294.08691 31.02236 303.0 0.000831 293.70514 32.16766 303.0 0.000831 293.32306 33.30373 311.0 0.000826 292.94101 34.40357 311.0 0.000826 292.55923 35.45781 295.0 0.000837 292.17715 36.44672 281.0 0.000847 291.79507 37.31647 299.0 0.000834 291.41302 37.94551 337.0 0.000808 291.03125 38.14342 340.0 0.000806 290.64917 37.73272 308.0 0.000828 290.26712 36.77925 299.0 0.000834 289.88504 35.26717 296.0 0.000836 289.50327 33.54907 351.0 0.000799 289.12122 31.84862 314.0 0.000824 288.73914 30.30033 280.0 0.000847 288.35736 28.96468 278.0 0.000849 287.97528 27.85913 317.0 0.000822 287.59323 26.98182 318.0 0.000821 287.21115 26.32650 275.0 0.000851 286.82938 25.89130 329.0 0.000814 286.44733 25.68371 323.0 0.000818 286.06525 25.72114 308.0 0.000828 285.68347 26.02539 314.0 0.000824 285.30139 26.60990 294.0 0.000838 284.91934 27.45931 300.0 0.000833 284.53726 28.48839 300.0 0.000833 284.15549 29.47947 321.0 0.000819 283.77344 30.03272 285.0 0.000844 283.39136 29.74070 282.0 0.000846 283.00958 28.56956 280.0 0.000847 282.62753 26.90120 297.0 0.000835 282.35999 25.16259 301.0 0.000833 282.35999 23.60250 262.0 0.000861 282.35999 22.31445 304.0 0.000831 282.35999 21.30844 293.0 0.000838 282.35999 20.55563 282.0 0.000846 282.35999 20.01249 303.0 0.000831 282.35999 19.63486 287.0 0.000842 282.35999 19.38518 274.0 0.000852 282.35999 19.23490 298.0 0.000835 282.35999 19.16355 292.0 0.000839 282.35999 19.15685 259.0 0.000863 282.35999 19.20490 318.0 0.000821 282.35999 19.30115 326.0 0.000816 282.35999 19.44218 317.0 . . . 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 2 0 0 o 102268.46 102301.43 180.00 11.03066 100.00 1 1 0 o 42755.08 41629.90 180.00 7.99041 43.80 1 1 -1 o 21086.348 21268.709 0.00 6.19547 13.80 1 1 1 o 900.546 537.206 0.00 5.98724 0.49 4 0 0 o 557.633 558.408 0.00 5.51533 0.16 3 1 0 o 123862.38 126842.69 0.00 5.58148 60.83 3 1 -1 o 13825.426 11253.878 180.00 4.96010 5.79 3 1 1 o 4818.928 2418.284 0.00 4.65357 1.79 0 0 2 o 25224.135 22135.088 180.00 4.70113 5.33 2 0 -2 o 13766.611 8110.392 180.00 4.48206 2.32 0 2 0 o 4887.589 423.703 180.00 4.28622 0.86 2 0 2 o 15198.231 18160.852 180.00 4.18291 1.74 1 1 -2 o 29330.963 30841.145 180.00 4.11462 7.24 2 2 0 o 15191.655 18442.705 180.00 3.99520 3.50 5 1 0 o 10475.214 12575.946 180.00 3.92311 2.16 1 1 2 o 269.338 298.322 0.00 3.99190 0.04 0 2 1 o 32760.676 31016.656 0.00 3.90008 8.70 5 1 -1 o 15203.235 13753.968 180.00 3.73518 3.57 4 0 -2 o 50828.41 47980.26 180.00 3.75963 5.61 6 0 0 o 3091.976 3021.955 0.00 3.67689 0.22 3 1 -2 o 32484.748 31320.146 0.00 3.73154 6.78 2 2 -1 o 0.454 0.035 0.00 3.72372 0.00 2 2 1 o 10748.863 9458.197 180.00 3.63203 2.41 5 1 1 o 33586.852 31618.826 0.00 3.51592 7.16 3 1 2 o 5113.486 3454.151 0.00 3.47360 0.90 4 0 2 o 5422.344 7023.395 0.00 3.41999 0.44 4 2 0 o 14387.763 8798.077 180.00 3.38437 2.72 4 2 -1 o 806.502 27.917 0.00 3.24562 0.14 5 1 -2 o 9106.188 5036.976 180.00 3.14653 1.47 4 2 1 o 3316.979 2003.086 0.00 3.12645 0.51 0 2 2 o 109743.40 101348.67 0.00 3.16736 18.02 6 0 -2 o 104835.62 108984.05 0.00 3.04075 7.81 2 2 -2 o 994.745 1775.267 0.00 3.09774 0.16 7 1 0 o 1051.448 1102.220 180.00 2.95804 0.17 2 2 2 o 69345.08 69282.38 180.00 2.99362 9.83 7 1 -1 o 6007.279 6516.361 180.00 2.89710 0.91 5 1 2 o 53756.15 62866.14 180.00 2.89351 6.97 1 1 -3 o 62333.49 49109.95 180.00 2.95264 9.43 1 1 3 o 694.242 858.353 180.00 2.88393 0.12 4 2 -2 o 2348.975 2225.996 180.00 2.82641 0.22 6 2 0 o 11403.127 12654.530 0.00 2.79074 1.30 3 1 -3 o 8395.908 9752.120 0.00 2.82155 1.15 8 0 0 o 58.506 1455.914 0.00 2.75767 0.09 1 3 0 o 495.546 407.983 180.00 2.83381 0.04 6 0 2 o 2641.538 7489.477 0.00 2.77055 0.16 7 1 1 o 575.880 987.343 180.00 2.75188 0.09 6 2 -1 o 44817.60 40876.76 0.00 2.72996 5.81 1 3 -1 o 1264.033 1306.652 0.00 2.72250 0.13 4 2 2 o 23238.918 23057.215 0.00 2.67330 2.62 1 3 1 o 6586.621 7437.882 0.00 2.70409 0.76 3 1 3 o 2411.750 3245.864 180.00 2.65183 0.28 3 3 0 o 9701.714 9587.568 0.00 2.66347 0.93 6 2 1 o 39756.45 34946.520 180.00 2.62394 4.66 7 1 -2 o 13125.451 12122.843 180.00 2.61152 1.39 3 3 -1 o 564.395 503.976 180.00 2.58622 0.06 5 1 -3 o 133.282 139.129 180.00 2.55694 0.01 3 3 1 o 2493.509 2581.656 0.00 2.53967 0.30 8 0 -2 o 25820.408 21132.582 180.00 2.48456 1.31 0 2 3 o 6090.013 8347.153 180.00 2.52991 0.66 6 2 -2 o 3508.096 3352.842 0.00 2.48005 0.24 2 2 -3 o 658.402 420.472 0.00 2.50843 0.08 7 1 2 o 37502.34 34856.992 0.00 2.40814 3.47 1 3 -2 o 40952.88 34405.754 180.00 2.44026 3.92 2 2 3 o 828.568 534.518 180.00 2.42544 0.08 5 3 0 o 26565.180 22120.461 180.00 2.39844 2.41 9 1 0 o 568.445 708.534 180.00 2.35680 0.10 1 3 2 o 21009.850 18285.209 0.00 2.41390 2.03 4 2 -3 o 838.423 963.777 180.00 2.36989 0.09 9 1 -1 o 161.187 326.779 0.00 2.33731 0.03 5 1 3 o 0.691 2.127 0.00 2.35305 0.00 5 3 -1 o 331.581 381.568 180.00 2.35350 0.02 8 2 0 o 12403.620 14459.180 180.00 2.31914 0.98 6 2 2 o 492.396 800.117 0.00 2.32679 0.03 3 3 -2 o 8942.733 10895.100 0.00 2.35259 0.70 0 0 4 o 4312.958 5598.127 0.00 2.35056 0.21 8 2 -1 o 15898.046 14240.269 180.00 2.29497 1.46 2 0 -4 o 13101.752 17607.818 0.00 2.34510 0.55 8 0 2 o 37278.07 34089.941 180.00 2.28519 1.57 5 3 1 o 2966.748 2608.455 180.00 2.29562 0.27 3 3 2 o 23266.119 22390.357 0.00 2.28371 1.97 7 1 -3 o 3.407 3.663 180.00 2.25455 0.00 9 1 1 o 6689.974 7207.676 180.00 2.23807 0.59 10 0 0 o 837.362 718.542 180.00 2.20613 0.05 1 1 -4 o 3142.023 1876.714 180.00 2.27646 0.22 2 0 4 o 0.560 10.909 0.00 2.25541 0.01 8 2 1 o 75502.13 67769.78 0.00 2.21070 6.49 4 2 3 o 120.707 137.506 0.00 2.23509 0.01 4 0 -4 o 31635.348 34013.297 180.00 2.24103 1.21 1 1 4 o 5269.556 6233.996 0.00 2.23417 0.34 9 1 -2 o 59397.41 64629.00 0.00 2.18902 4.55 3 1 -4 o 4098.175 4651.502 0.00 2.22482 0.31 5 3 -2 o 120.393 172.855 0.00 2.18287 0.02 6 2 -3 o 698.984 1453.936 0.00 2.16365 0.04 8 2 -2 o 329.339 420.579 180.00 2.14953 0.01 7 3 0 o 1662.291 1771.393 0.00 2.11691 0.12 0 4 0 o 8591.881 19304.354 0.00 2.14311 0.25 3 1 4 o 2.653 0.343 0.00 2.11217 0.00 7 3 -1 o 8648.386 6256.375 0.00 2.09423 0.63 5 3 2 o 23265.721 17199.336 180.00 2.09288 1.55 10 0 -2 o 5425.158 7066.220 180.00 2.07491 0.19 5 1 -4 o 10044.433 7401.460 0.00 2.09644 0.70 1 3 -3 o 47655.68 47734.46 0.00 2.11493 3.76 2 4 0 o 6069.808 4050.024 180.00 2.10377 0.41 4 0 4 o 4850.127 3750.664 0.00 2.09145 0.14 7 1 3 o 444.583 879.511 0.00 2.06086 0.04 6 0 -4 o 4626.539 6993.081 0.00 2.07242 0.13 1 3 3 o 11135.437 7443.367 0.00 2.08924 0.82 0 4 1 o 263.247 173.485 0.00 2.08952 0.02 9 1 2 o -34.317 720.237 0.00 2.03331 0.00 3 3 -3 o 638.915 1228.829 180.00 2.06516 0.06 2 4 -1 o 5260.326 7913.804 180.00 2.06103 0.35 7 3 1 o -181.493 889.671 180.00 2.03737 0.00 0 2 4 o 1792.850 2866.669 180.00 2.06099 0.15 8 2 2 o 15793.233 27127.703 180.00 2.01650 0.88 2 2 -4 o 950.106 1247.858 0.00 2.05731 0.03 2 4 1 o 663.412 3320.095 180.00 2.04508 0.02 6 2 3 o 3001.914 5381.698 180.00 2.01293 0.19 4 4 0 o 406.186 432.698 180.00 1.99760 0.02 10 2 0 o 2208.692 2998.832 0.00 1.96155 0.12 3 3 3 o 5626.408 6045.383 180.00 1.99575 0.36 9 1 -3 o 2173.664 4148.822 0.00 1.97276 0.13 7 3 -2 o -35.144 8.363 0.00 1.97839 0.00 10 2 -1 o 1360.653 1795.754 0.00 1.95370 0.08 11 1 0 o 9149.350 11464.771 180.00 1.95284 0.47 2 2 4 o 5934.889 6296.668 180.00 1.99595 0.32 11 1 -1 o 1304.767 1647.024 180.00 1.94849 0.09 4 2 -4 o 35544.54 41870.86 180.00 1.98596 2.18 4 4 -1 o 4552.255 6047.047 0.00 1.96789 0.27 8 2 -3 o 2605.509 2861.581 180.00 1.94033 0.15 10 0 2 o 33817.906 46247.74 0.00 1.92754 1.00 5 1 4 o 1027.714 1210.440 180.00 1.94477 0.04 5 3 -3 o 1607.905 2215.437 180.00 1.95435 0.09 4 4 1 o 4069.211 4346.002 0.00 1.94038 0.24 7 1 -4 o 30947.197 44365.79 180.00 1.92641 1.74 0 4 2 o 2133.617 2347.701 0.00 1.95004 0.10 2 4 -2 o 1061.460 1088.610 0.00 1.93345 0.07 10 2 1 o 6454.505 8001.479 180.00 1.88838 0.43 11 1 1 o 13368.093 13990.539 0.00 1.87755 0.84 6 0 4 o 7377.680 7939.012 180.00 1.89975 0.21 7 3 2 o 7806.432 9142.753 0.00 1.88544 0.39 10 2 -2 o 550.328 536.685 180.00 1.86759 0.02 2 4 2 o 39300.20 39193.73 180.00 1.90734 2.29 11 1 -2 o 13274.488 13164.670 180.00 1.86603 0.72 8 0 -4 o 278.413 336.483 180.00 1.87982 0.01 9 3 0 o 31493.607 31919.855 0.00 1.86049 1.82 4 2 4 o 27699.992 32142.100 0.00 1.87963 1.53 6 2 -4 o 36563.48 37028.12 0.00 1.86577 2.13 9 3 -1 o 6819.926 7171.129 0.00 1.85086 0.42 12 0 0 o 6087.418 6594.168 0.00 1.83844 0.16 5 3 3 o 4259.236 4614.357 0.00 1.85865 0.25 4 4 -2 o 15049.728 14220.308 180.00 1.86186 0.82 6 4 0 o 27178.326 28130.787 0.00 1.85155 1.49 6 4 -1 o 8698.857 9011.860 180.00 1.83348 0.53 9 1 3 o 610.441 737.263 180.00 1.80560 0.03 1 1 -5 o 24647.248 20626.729 0.00 1.84475 1.54 9 3 1 o 11784.504 10245.379 180.00 1.80040 0.64 7 3 -3 o 4952.208 7513.407 180.00 1.80895 0.32 4 4 2 o 8791.875 12610.091 0.00 1.81601 0.45 3 1 -5 o 15.674 21.699 0.00 1.82250 0.00 8 2 3 o 755.270 508.854 180.00 1.79646 0.05 1 1 5 o 3113.888 4630.466 0.00 1.81647 0.20 6 4 1 o 1846.260 1463.003 0.00 1.80031 0.13 1 3 -4 o 12156.862 19201.352 180.00 1.82020 0.54 12 0 -2 o 29930.689 32154.855 0.00 1.77056 0.74 9 3 -2 o 722.052 1076.074 180.00 1.77457 0.09 1 3 4 o 4590.646 3589.644 0.00 1.79836 0.20 3 3 -4 o 1774.579 1285.638 0.00 1.79348 0.08 10 2 2 o 12794.872 11508.504 0.00 1.75796 0.59 7 1 4 o 26133.238 28548.154 0.00 1.76477 1.25 11 1 2 o 14782.692 13265.747 180.00 1.74675 0.71 9 1 -4 o 22302.535 20545.238 0.00 1.74651 1.08 6 4 -2 o 11227.960 9406.619 0.00 1.75175 0.52 11 1 -3 o 4.701 4.347 180.00 1.73134 0.00 10 2 -3 o 329.147 207.908 0.00 1.73020 0.02 0 4 3 o 7022.519 7136.184 0.00 1.76906 0.45 5 1 -5 o 71.317 52.214 0.00 1.75486 0.00 2 4 -3 o 7926.988 8429.609 180.00 1.76166 0.41 6 2 4 o 8250.760 6347.496 180.00 1.73680 0.41 3 1 5 o 40.881 35.774 180.00 1.74415 0.00 8 2 -4 o 4536.438 3185.994 0.00 1.72153 0.23 3 3 4 o 6709.039 4753.353 180.00 1.73288 0.34 8 0 4 o 1879.862 2890.732 180.00 1.71000 0.03 12 2 0 o 924.668 970.974 0.00 1.68958 0.03 2 4 3 o 19171.502 13100.038 180.00 1.73218 1.06 5 3 -4 o 6656.729 4098.322 0.00 1.72416 0.32 7 3 3 o 51.512 209.892 180.00 1.70421 0.01 12 2 -1 o 953.730 1033.161 180.00 1.68898 0.05 9 3 2 o 207.099 225.841 180.00 1.68853 0.01 2 2 -5 o 5969.636 3218.819 180.00 1.72458 0.32 4 4 -3 o 280.296 540.036 0.00 1.71160 0.01 0 2 5 o 16.791 6.243 0.00 1.72202 0.00 8 4 0 o 32436.805 31788.313 180.00 1.69219 1.51 10 0 -4 o 27313.838 27123.676 180.00 1.69132 0.61 6 4 2 o 1792.148 2269.741 0.00 1.69515 0.08 13 1 -1 o 2591.058 2168.719 180.00 1.66627 0.13 13 1 0 o 13728.066 11576.284 0.00 1.66472 0.62 8 4 -1 o 99.251 255.660 0.00 1.68273 0.01 1 5 0 o 4792.702 9487.718 180.00 1.70933 0.23 12 0 2 o 6.807 6.824 0.00 1.65921 0.00 4 2 -5 o 115.704 157.893 0.00 1.68630 0.01 2 2 5 o 2560.559 4000.745 0.00 1.67915 0.11 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