#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:44:26 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1324 $ #$URL: svn://localhost/testcod/cif/1/00/00/1000033.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_1000033 loop_ _publ_author_name 'Migliorati, Valentina' 'Ballirano, Paolo' 'Gontrani, Lorenzo' 'Triolo, Alessandro' 'Caminiti, Ruggero' _publ_section_title ; Thermal and Structural Properties of Ethylammonium Chloride and Its Mixture with Water ; _journal_issue 17 _journal_name_full 'The Journal of Physical Chemistry B' _journal_page_first 4887 _journal_page_last 4899 _journal_paper_doi 10.1021/jp2010138 _journal_volume 115 _journal_year 2011 _chemical_formula_sum 'C2 Cl N' _chemical_formula_weight 73.48 _space_group_IT_number 129 _space_group_name_Hall '-P 4a 2a' _space_group_name_H-M_alt 'P 4/n m m :2' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4/n m m :2' _audit_creation_date 2010-05-25T13:20 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2010-05-25T13:20 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 5.05111(7) _cell_length_b 5.05111 _cell_length_c 9.99493(24) _cell_volume 255.008(7) _computing_structure_refinement GSAS _diffrn_radiation_probe x-ray _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 2010-05-25T13:20|100_P4NMMM|paolo|Bruker_AXS_D8_Advance _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.022 _pd_meas_2theta_range_max 89.994 _pd_meas_2theta_range_min 8.0 _pd_meas_number_of_points 3728 _pd_phase_name ethyl _pd_proc_2theta_range_inc 0.022 _pd_proc_2theta_range_max 89.994 _pd_proc_2theta_range_min 8.0 _pd_proc_info_datetime 2010-05-25T13:20:35 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 30 terms. Shifted Chebyshev function of 1st kind 1: 522.854 2: -435.806 3: 193.084 4: -73.0203 5: 69.3043 6: -88.4581 7: 110.601 8: -83.2246 9: 30.7759 10: 2.32854 11: -5.96328 12: -1.41967 13: 14.4351 14: -24.0471 15: 20.9115 16: -8.44214 17: -3.39316 18: 6.43772 19: -4.24317 20: -4.66088 21: 9.73580 22: -8.01590 23: -2.36077 24: 9.98716 25: -10.2717 26: 2.61171 27: 5.11427 28: -7.34224 29: 3.67985 30: -0.274768 ; _pd_proc_ls_peak_cutoff 0.00050 _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) = 31.466 #2(GV) = 2.664 #3(GW) = 12.544 #4(GP) = 0.000 #5(LX) = 0.000 #6(LY) = 14.550 #7(S/L) = 0.0198 #8(H/L) = 0.0198 #9(trns) = 0.00 #10(shft)= -4.1666 #11(stec)= 8.26 #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 0.0005 times the peak Aniso. broadening axis 0.0 1.0 0.0 ; _pd_proc_ls_prof_R_factor 0.0423 _pd_proc_ls_prof_wR_expected 0.0442 _pd_proc_ls_prof_wR_factor 0.0548 _pd_proc_number_of_points 3728 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.25 _refine_ls_matrix_type full _refine_ls_number_parameters 51 _refine_ls_number_restraints 9 _refine_ls_R_Fsqd_factor 0.12398 _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 1.093 _reflns_d_resolution_low 9.995 _reflns_limit_h_max 4 _reflns_limit_h_min 0 _reflns_limit_k_max 3 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min 0 _reflns_number_total 170 _cod_data_source_file jp2010138_si_012.cif _cod_data_source_block 100_P4NMMM_publ _cod_original_cell_volume 255.007(10) _cod_original_sg_symbol_H-M p4/nmm;2 _cod_original_formula_sum 'C2.00 Cl N' _cod_database_code 1000033 _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 -y+1/2,+x,+z 3 -x+1/2,-y+1/2,+z 4 +y,-x+1/2,+z 5 -x+1/2,+y,+z 6 -y+1/2,-x+1/2,+z 7 +x,-y+1/2,+z 8 +y,+x,+z -1 -x,-y,-z -2 +y+1/2,-x,-z -3 +x+1/2,+y+1/2,-z -4 -y,+x+1/2,-z -5 +x+1/2,-y,-z -6 +y+1/2,+x+1/2,-z -7 -x,+y+1/2,-z -8 -y,-x,-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 Cl Cl 0.25 0.25 0.66394(20) 1.0 Uiso 0.1847(11) 2 N N 0.75 0.75 0.64663(20) 1.0 Uiso 0.1640(24) 2 C C1 0.62948(30) 0.62948(30) 0.76521(15) 0.25 Uiso 0.1640(24) 8 C C2 0.75 0.75 0.89277(14) 1.0 Uiso 0.1640(24) 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 Cl 2.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550 47.7784 -9.5574 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 C 4.0 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 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_wt _diffrn_radiation_type _diffrn_radiation_wavelength_id 1.540598 1.000 K\a~1~ 1 1.544390 0.380 K\a~2~ 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 C1 N C1 49.11(11) 1_555 . 2_655 N C1 N C1 71.99(18) 1_555 . 3_665 N C1 N C1 49.11(11) 1_555 . 4_565 N C1 N C1 49.11(11) 2_655 . 3_665 N C1 N C1 71.99(18) 2_655 . 4_565 N C1 N C1 49.11(11) 3_665 . 4_565 N N C1 C1 65.44(6) 1_555 . 2_655 N N C1 C1 54.01(9) 1_555 . 3_665 N N C1 C1 65.44(6) 1_555 . 4_565 N N C1 C2 109.98(15) 1_555 . 1_555 N C1 C1 C1 45.0 2_655 . 3_665 N C1 C1 C1 90.0 2_655 . 4_565 N C1 C1 C2 66.69(5) 2_655 . 1_555 N C1 C1 C1 45.0 3_665 . 4_565 N C1 C1 C2 55.97(8) 3_665 . 1_555 N C1 C1 C2 66.69(5) 4_565 . 1_555 N C1 C2 C1 46.62(10) 1_555 . 2_655 N C1 C2 C1 68.06(16) 1_555 . 3_665 N C1 C2 C1 46.62(10) 1_555 . 4_565 N C1 C2 C1 46.62(10) 2_655 . 3_665 N C1 C2 C1 68.06(16) 2_655 . 4_565 N C1 C2 C1 46.62(10) 3_665 . 4_565 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 N C1 1.4649(24) . 1_555 N N C1 1.4649(24) . 2_655 N N C1 1.4649(24) . 3_665 N N C1 1.4649(24) . 4_565 N C1 N 1.4649(24) . 1_555 N C1 C1 1.2175(31) . 2_655 N C1 C1 1.722(4) . 3_665 N C1 C1 1.2175(31) . 4_565 N C1 C2 1.5384(21) . 1_555 N C2 C1 1.5384(21) . 1_555 N C2 C1 1.5384(21) . 2_655 N C2 C1 1.5384(21) . 3_665 N C2 C1 1.5384(21) . 4_565 N loop_ _pd_meas_counts_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 1684.0 0.000594 1667.61023 1670.38672 1691.0 0.000591 1651.95569 1654.88684 1647.0 0.000607 1636.85193 1639.95166 1612.0 0.000620 1622.26855 1625.55151 1594.0 0.000627 1608.17065 1611.65369 1585.0 0.000631 1594.52966 1598.23132 1505.0 0.000664 1581.31702 1585.25879 1518.0 0.000659 1568.50610 1572.71277 1521.0 0.000657 1556.07312 1560.57214 1508.0 0.000663 1543.99463 1548.81799 1531.0 0.000653 1532.24768 1537.43176 1511.0 0.000662 1520.81299 1526.40125 1542.0 0.000649 1509.67163 1515.71350 1534.0 0.000652 1498.80615 1505.36023 1430.0 0.000699 1488.19849 1495.33496 1526.0 0.000655 1477.83496 1485.63660 1526.0 0.000655 1467.70056 1476.26843 1431.0 0.000699 1457.78113 1467.23816 1410.0 0.000709 1448.06604 1458.56372 1541.0 0.000649 1438.54321 1450.27209 1498.0 0.000668 1429.20105 1442.40747 1557.0 0.000642 1420.03113 1435.04663 1541.0 0.000649 1411.02319 1428.37866 1435.0 0.000697 1402.17017 1422.98413 1491.0 0.000671 1393.46375 1420.61108 1543.0 0.000648 1384.89612 1425.43347 1516.0 0.000660 1376.46265 1444.78125 1562.0 0.000640 1368.15601 1487.55322 1578.0 0.000634 1359.97131 1560.28601 1646.0 0.000608 1351.90381 1664.72876 1752.0 0.000571 1343.94885 1799.95923 1857.0 0.000539 1336.10229 1966.65613 1991.0 0.000502 1328.36011 2170.38379 2290.0 0.000437 1320.72070 2424.04370 2791.0 0.000358 1313.17981 2753.27466 3466.0 0.0002885 1305.73462 3207.58789 4263.0 0.0002346 1298.38379 3866.09326 4999.0 0.0002000 1291.12378 4787.22656 5686.0 0.0001759 1283.95459 5847.37549 6058.0 0.0001651 1276.87378 6591.60645 6574.0 0.0001521 1269.87878 6428.44971 5956.0 0.0001679 1262.96997 5246.35303 3974.0 0.0002516 1256.14587 3670.56348 2214.0 0.000452 1249.40552 2413.24243 1588.0 0.000630 1242.74805 1713.37476 1320.0 0.000758 1236.17224 1421.44983 1287.0 0.000777 1229.67920 1320.05957 1232.0 0.000812 1223.26660 1282.40564 1192.0 0.000839 1216.93555 1262.21497 1160.0 0.000862 1210.68433 1247.31567 1202.0 0.000832 1204.51367 1234.87744 1194.0 0.000838 1198.42371 1224.01709 1228.0 0.000814 1192.41357 1214.28394 1151.0 0.000869 1186.48315 1205.39209 1142.0 0.000876 1180.63269 1197.14514 1154.0 0.000867 1174.86206 1189.40869 1193.0 0.000838 1169.17114 1182.08569 1191.0 0.000840 1163.55969 1175.10291 1159.0 0.000863 1158.02881 1168.40869 1170.0 0.000855 1152.57678 1161.96204 1108.0 0.000903 1147.20422 1155.73206 1120.0 0.000893 1141.91150 1149.69421 1110.0 0.000901 1136.69788 1143.82935 1154.0 0.000867 1131.56372 1138.12305 1096.0 0.000912 1126.50867 1132.56201 1145.0 0.000873 1121.53198 1127.13647 1131.0 0.000884 1116.63489 1121.83813 1090.0 0.000917 1111.81592 1116.66028 1148.0 0.000871 1107.07581 1111.59644 1131.0 0.000884 1102.41309 1106.64160 1097.0 0.000912 1097.82751 1101.79224 1081.0 0.000925 1093.31970 1097.04431 1121.0 0.000892 1088.88843 1092.39417 1046.0 0.000956 1084.53381 1087.83936 1058.0 0.000945 1080.25513 1083.37671 1078.0 0.000928 1076.05188 1079.00476 1110.0 0.000901 1071.92236 1074.72034 1136.0 0.000880 1067.86768 1070.52234 1118.0 0.000894 1063.88611 1066.40796 1094.0 0.000914 1059.97742 1062.37659 1019.0 0.000981 1056.14063 1058.42542 1046.0 0.000956 1052.37500 1052.99402 1043.0 0.000959 1048.67957 1048.67908 1096.0 0.000912 1045.05310 1045.05298 1012.0 0.000988 1041.49561 1041.49524 1045.0 0.000957 1038.00598 1038.00549 1062.0 0.000942 1034.58337 1034.58228 1037.0 0.000964 1031.22485 1031.22461 1017.0 0.000983 1027.93201 1027.93164 1058.0 0.000945 1024.70264 1024.70215 1056.0 0.000947 1021.53577 1021.53510 983.0 0.001017 1018.42926 1018.42902 1000.0 0.001000 1015.38354 1015.38300 1020.0 0.000980 1012.39691 1012.39655 1047.0 0.000955 1009.46802 1009.46747 1009.0 0.000991 1006.59503 1006.59473 1015.0 0.000985 1003.77795 1003.77747 1022.0 0.000978 1001.01428 1001.01355 1063.0 0.000941 998.30334 998.30304 992.0 0.001008 995.64423 995.64368 1003.0 0.000997 993.03479 993.03436 1009.0 0.000991 990.47461 990.47400 981.0 0.001019 987.96124 987.96051 1013.0 0.000987 985.49408 985.49359 1007.0 0.000993 983.07202 983.07117 1006.0 0.000994 980.69263 980.69220 1011.0 0.000989 978.35565 978.35516 1055.0 0.000948 976.05951 976.05878 973.0 0.001028 973.80188 973.80127 929.0 0.001076 971.58252 971.58191 988.0 0.001012 969.39996 969.39929 950.0 0.001053 967.25220 967.25159 957.0 0.001045 965.13782 965.13733 1004.0 0.000996 963.05634 963.05591 977.0 0.001024 961.00616 961.00549 915.0 0.001093 958.98523 958.98462 993.0 0.001007 956.99304 956.99237 984.0 0.001016 955.02740 955.02692 967.0 0.001034 953.08813 953.08752 989.0 0.001011 951.17273 951.17206 952.0 0.001050 949.28088 949.28046 926.0 0.001080 947.41095 947.41040 925.0 0.001081 945.56140 945.56079 906.0 0.001104 943.73151 943.73071 977.0 0.001024 941.91992 941.91937 987.0 0.001013 940.12531 940.12457 889.0 0.001125 938.34637 938.34576 985.0 0.001015 936.58191 936.58160 956.0 0.001046 934.83160 934.83105 955.0 0.001047 933.09357 933.09296 892.0 0.001121 931.36694 931.36633 902.0 0.001109 929.65039 929.64984 981.0 0.001019 927.94318 927.94275 931.0 0.001074 926.24420 926.24371 903.0 0.001107 924.55286 924.55249 859.0 0.001164 922.86731 922.86707 947.0 0.001056 921.18774 921.18726 924.0 0.001082 919.51233 919.51208 889.0 0.001125 917.84033 917.84015 972.0 0.001029 916.17145 916.17102 914.0 0.001094 914.50464 914.50409 932.0 0.001073 912.83868 912.83826 873.0 0.001145 911.17303 911.17261 933.0 0.001072 909.50684 909.50671 869.0 0.001151 907.83978 907.83942 882.0 0.001134 906.17120 906.17108 833.0 0.001200 904.50012 904.49957 900.0 0.001111 902.82611 902.82587 882.0 0.001134 901.14844 901.14789 869.0 0.001151 899.46637 899.46625 917.0 0.001091 897.78015 897.77991 872.0 0.001147 896.08844 896.08820 950.0 0.001053 894.39093 894.39050 875.0 0.001143 892.68750 892.68713 897.0 0.001115 890.97736 890.97699 901.0 0.001110 889.26062 889.26031 916.0 0.001092 887.53650 887.53625 879.0 0.001138 885.80463 885.80463 828.0 0.001208 884.06512 884.06482 847.0 0.001181 882.31726 882.31726 945.0 0.001058 880.56085 880.56073 873.0 0.001145 878.79633 878.79608 903.0 0.001107 877.02289 877.02258 863.0 0.001159 875.24005 875.23969 825.0 0.001212 873.44836 873.44830 929.0 0.001076 871.64783 871.64758 853.0 0.001172 869.83789 869.83740 893.0 0.001120 868.01801 868.01782 861.0 0.001161 866.18896 866.18872 851.0 0.001175 864.35071 864.35052 845.0 0.001183 862.50323 862.50287 886.0 0.001129 860.64612 860.64612 860.0 0.001163 858.77985 858.77948 885.0 0.001130 856.90405 856.90387 859.0 0.001164 855.01929 855.01923 853.0 0.001172 853.12543 853.12518 858.0 0.001166 851.22284 851.22284 841.0 0.001189 849.31152 849.31152 800.0 0.001250 847.39185 847.39154 799.0 0.001252 845.46375 845.46362 888.0 0.001126 843.52759 843.52740 854.0 0.001171 841.58362 841.58362 859.0 0.001164 839.63190 839.63177 853.0 0.001172 837.67285 837.67267 773.0 0.001294 835.70679 835.70673 838.0 0.001193 833.73413 833.73389 838.0 0.001193 831.75494 831.75476 842.0 0.001188 829.76953 829.76947 803.0 0.001245 827.77838 827.77832 796.0 0.001256 825.78192 825.78174 835.0 0.001198 823.78058 823.78033 821.0 0.001218 821.77435 821.77435 759.0 0.001318 819.76422 819.76392 832.0 0.001202 817.74976 817.74945 830.0 0.001205 815.73236 815.73212 831.0 0.001203 813.71155 813.71143 786.0 0.001272 811.68848 811.68817 774.0 0.001292 809.66290 809.66278 774.0 0.001292 807.63568 807.63580 776.0 0.001289 805.60748 805.60760 787.0 0.001271 803.57855 803.57855 765.0 0.001307 801.54913 801.54907 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255.0 0.00392 228.33099 228.98015 214.0 0.00467 228.33531 228.90492 255.0 0.00392 228.33975 228.83904 232.0 0.00431 228.34448 228.78546 194.0 0.00515 228.34933 228.74510 222.0 0.00450 228.35435 228.71790 222.0 0.00450 228.35965 228.70309 225.0 0.00444 228.36514 228.69975 206.0 0.00485 228.37068 228.70723 214.0 0.00467 228.37645 228.72595 238.0 0.00420 228.38246 228.75763 189.0 0.00529 228.38853 228.80472 230.0 0.00435 228.39476 228.86909 228.0 0.00439 228.40114 228.95294 261.0 0.00383 228.40759 229.05649 261.0 0.00383 228.41420 229.17859 221.0 0.00452 228.42099 229.31554 223.0 0.00448 228.42789 229.46033 221.0 0.00452 228.43489 229.60089 250.0 0.00400 228.44186 229.71648 262.0 0.00382 228.44905 229.78275 213.0 0.00469 228.45638 229.78220 251.0 0.00398 228.46371 229.71893 242.0 0.00413 228.47110 229.61580 233.0 0.00429 228.47858 229.50066 238.0 0.00420 228.48616 229.39432 219.0 0.00457 228.49379 229.30858 231.0 0.00433 228.50142 229.24811 228.0 0.00439 228.50920 229.21237 207.0 0.00483 228.51692 229.19548 227.0 0.00441 228.52473 229.18715 226.0 0.00442 228.53256 229.17418 241.0 0.00415 228.54047 229.14612 213.0 0.00469 228.54832 229.10045 228.0 0.00439 228.55623 229.04289 208.0 0.00481 228.56413 228.98138 231.0 0.00433 228.57213 228.92297 216.0 0.00463 228.58003 228.87149 229.0 0.00437 228.58800 228.82890 243.0 0.00412 228.59590 228.79553 237.0 0.00422 228.60388 228.77069 241.0 0.00415 228.61182 228.75334 268.0 0.00373 228.61971 228.74214 234.0 0.00427 228.62762 228.73572 222.0 0.00450 228.63550 228.73250 229.0 0.00437 228.64336 228.73164 228.0 0.00439 228.65120 228.73250 221.0 0.00452 228.65901 228.73445 237.0 0.00422 228.66676 228.73746 230.0 0.00435 228.67451 228.74109 231.0 0.00433 228.68228 228.74518 228.0 0.00439 228.68996 228.74971 232.0 0.00431 228.69756 228.75456 251.0 0.00398 228.70518 228.75969 231.0 0.00433 228.71271 228.76506 244.0 0.00410 228.72025 228.77072 249.0 0.00402 228.72777 228.77643 249.0 0.00402 228.73520 228.78221 239.0 0.00418 228.74254 228.78812 223.0 0.00448 228.74994 228.79422 226.0 0.00442 228.75719 228.80026 231.0 0.00433 228.76450 228.80658 198.0 0.00505 228.77168 228.81273 232.0 0.00431 228.77887 228.81911 211.0 0.00474 228.78603 228.82553 220.0 0.00455 228.79311 228.83191 241.0 0.00415 228.80017 228.83809 222.0 0.00450 228.80713 228.84465 234.0 0.00427 228.81415 228.85121 233.0 0.00429 228.82109 228.85768 207.0 0.00483 228.82802 228.86429 228.0 0.00439 228.83485 228.87096 227.0 0.00441 228.84169 228.87762 250.0 0.00400 228.84851 228.88431 220.0 0.00455 228.85533 228.89113 243.0 0.00412 228.86203 228.89783 217.0 0.00461 228.86876 228.90466 244.0 0.00410 228.87555 228.91144 225.0 0.00444 228.88225 228.91835 231.0 0.00433 228.88898 228.92488 243.0 0.00412 228.89568 228.93198 225.0 0.00444 228.90236 228.93915 248.0 0.00403 228.90900 228.94629 225.0 0.00444 228.91573 228.95369 214.0 0.00467 228.92247 228.96112 224.0 0.00446 228.92920 228.96866 236.0 0.00424 228.93593 228.97633 232.0 0.00431 228.94267 228.98392 212.0 0.00472 228.94948 228.99200 245.0 0.00408 228.95633 229.00021 258.0 0.00388 228.96317 229.00848 263.0 0.00380 228.97006 229.01721 220.0 0.00455 228.97708 229.02638 232.0 0.00431 228.98405 229.03590 228.0 0.00439 228.99117 229.04599 227.0 0.00441 228.99832 229.05672 231.0 0.00433 229.00552 229.06844 216.0 0.00463 229.01282 229.08110 238.0 0.00420 229.02016 229.09531 239.0 0.00418 229.02768 229.11110 230.0 0.00435 229.03525 229.12898 218.0 0.00459 229.04291 229.14896 227.0 0.00441 229.05067 229.17130 208.0 0.00481 229.05859 229.19598 258.0 0.00388 229.06659 229.22275 209.0 0.00478 229.07471 229.25087 226.0 0.00442 229.08296 229.27933 213.0 0.00469 229.09138 229.30620 220.0 0.00455 229.09995 229.32903 241.0 0.00415 229.10867 229.34622 233.0 0.00429 229.11754 229.35739 238.0 0.00420 229.12656 229.36409 244.0 0.00410 229.13576 229.36891 206.0 0.00485 229.14517 229.37442 220.0 0.00455 229.15474 229.38283 219.0 0.00457 229.16454 229.39574 228.0 0.00439 229.17445 229.41447 234.0 0.00427 229.18460 229.43988 229.0 0.00437 229.19498 229.47345 209.0 0.00478 229.20560 229.51566 235.0 0.00426 229.21634 229.56932 236.0 0.00424 229.22742 229.63618 243.0 0.00412 229.23872 229.71851 241.0 0.00415 229.25023 229.81921 259.0 0.00386 229.26199 229.93924 228.0 0.00439 229.27397 230.07750 229.0 0.00437 229.28621 230.22910 237.0 0.00422 229.29874 230.38342 239.0 0.00418 229.31154 230.52365 230.0 0.00435 229.32460 230.62721 225.0 0.00444 229.33791 230.67493 224.0 0.00446 229.35150 230.66219 218.0 0.00459 229.36533 230.60257 236.0 0.00424 229.37958 230.52020 222.0 0.00450 229.39395 230.43840 238.0 0.00420 229.40874 230.37329 232.0 0.00431 229.42375 230.33383 255.0 0.00392 229.43912 230.32294 210.0 0.00476 229.45479 230.33791 232.0 0.00431 229.47073 230.37120 227.0 0.00441 229.48694 230.40977 253.0 0.00395 229.50351 230.43837 238.0 0.00420 229.52032 230.44339 223.0 0.00448 229.53754 230.42014 221.0 0.00452 229.55501 230.37372 230.0 0.00435 229.57275 230.31564 223.0 0.00448 229.59087 230.25764 228.0 0.00439 229.60928 230.20816 213.0 0.00469 229.62796 230.17206 210.0 0.00476 229.64699 230.15108 223.0 0.00448 229.66634 230.14374 235.0 0.00426 229.68599 230.14679 228.0 0.00439 229.70593 230.15468 220.0 0.00455 229.72618 230.16136 229.0 0.00437 229.74675 230.16199 239.0 0.00418 229.76753 230.15532 232.0 0.00431 229.78870 230.14334 211.0 0.00474 229.81010 230.12953 199.0 0.00503 229.83179 230.11736 221.0 0.00452 229.85378 230.10922 246.0 0.00407 229.87599 230.10611 239.0 0.00418 229.89851 230.10822 221.0 0.00452 229.92128 230.11490 254.0 0.00394 229.94427 230.12508 228.0 0.00439 229.96756 230.13693 235.0 0.00426 229.99110 230.14928 245.0 0.00408 230.01485 230.16115 252.0 0.00397 230.03877 230.17264 229.0 0.00437 230.06291 230.18433 231.0 0.00433 230.08736 230.19684 242.0 0.00413 230.11194 230.21063 216.0 0.00463 230.13669 230.22585 237.0 0.00422 230.16162 230.24252 222.0 0.00450 230.18674 230.26068 238.0 0.00420 230.21201 230.28014 225.0 0.00444 230.23740 230.30080 239.0 0.00418 230.26295 230.32242 245.0 0.00408 230.28854 230.34485 244.0 0.00410 230.31432 230.36809 237.0 0.00422 230.34016 230.39186 237.0 0.00422 230.36606 230.41603 232.0 0.00431 230.39209 230.44067 232.0 0.00431 230.41809 230.46548 222.0 0.00450 230.44415 230.49066 220.0 0.00455 230.47025 230.51602 218.0 0.00459 230.49631 230.54160 219.0 0.00457 230.52237 230.56721 235.0 0.00426 230.54843 230.59297 218.0 0.00459 230.57448 230.61885 232.0 0.00431 230.60034 230.64474 242.0 0.00413 230.62621 230.67081 224.0 0.00446 230.65201 230.69678 250.0 0.00400 230.67758 230.72278 225.0 0.00444 230.70313 230.74884 271.0 0.00369 230.72849 230.77486 231.0 0.00433 230.75357 230.80081 235.0 0.00426 230.77866 230.82671 263.0 0.00380 230.80341 230.85258 228.0 0.00439 230.82799 230.87843 237.0 0.00422 230.85229 230.90427 208.0 0.00481 230.87636 230.92953 252.0 0.00397 230.90010 230.95522 226.0 0.00442 230.92358 230.98080 216.0 0.00463 230.94672 231.00635 225.0 0.00444 230.96954 231.03191 215.0 0.00465 230.99199 231.05742 220.0 0.00455 231.01405 231.08302 219.0 0.00457 231.03568 231.10873 230.0 0.00435 231.05690 231.13457 234.0 0.00427 231.07771 231.16064 240.0 0.00417 231.09804 231.18712 240.0 0.00417 231.11790 231.21387 243.0 0.00412 231.13730 231.24208 240.0 0.00417 231.15620 231.27176 234.0 0.00427 231.17448 231.30371 227.0 0.00441 231.19225 231.33842 225.0 0.00444 231.20943 231.37738 261.0 0.00383 231.22610 231.42180 233.0 0.00429 231.24214 231.47295 234.0 0.00427 231.25754 231.53230 217.0 0.00461 231.27232 231.60101 243.0 0.00412 231.28642 231.67989 235.0 0.00426 231.29991 231.76884 243.0 0.00412 231.31267 231.86691 231.0 0.00433 231.32478 231.97099 239.0 0.00418 231.33621 232.07553 209.0 0.00478 231.34686 232.17220 202.0 0.00495 231.35681 232.25035 246.0 0.00407 231.36603 232.30215 257.0 0.00389 231.37445 232.32657 231.0 0.00433 231.38216 232.33180 195.0 0.00513 231.38916 232.33122 219.0 0.00457 231.39534 232.33748 235.0 0.00426 231.40068 232.35915 205.0 0.00488 231.40530 232.39922 243.0 0.00412 231.40907 232.45474 256.0 0.00391 231.41214 232.51721 267.0 0.00375 231.41437 232.57167 242.0 0.00413 231.41585 232.60013 229.0 0.00437 231.41649 232.58878 216.0 0.00463 231.41637 232.53540 236.0 0.00424 231.41539 232.44958 255.0 0.00392 231.41365 232.34755 201.0 0.00498 231.41119 232.24344 217.0 0.00461 231.40791 232.14970 204.0 0.00490 231.40390 232.07219 239.0 0.00418 231.39911 232.01314 234.0 0.00427 231.39360 231.97189 233.0 0.00429 231.38733 231.94447 236.0 0.00424 231.38040 231.92497 225.0 0.00444 231.37273 231.90640 220.0 0.00455 231.36443 231.88379 220.0 0.00455 231.35542 231.85677 257.0 0.00389 231.34576 231.82799 242.0 0.00413 231.33549 231.80199 231.0 0.00433 231.32471 231.78192 226.0 0.00442 231.31326 231.76920 220.0 0.00455 231.30139 231.76349 232.0 0.00431 231.28896 231.76320 212.0 0.00472 231.27612 231.76593 260.0 0.00385 231.26279 231.76956 261.0 0.00383 231.24907 231.77185 227.0 0.00441 231.23505 231.77054 267.0 0.00375 231.22064 231.76199 240.0 0.00417 231.20596 231.74339 240.0 0.00417 231.19113 231.71323 215.0 0.00465 231.17607 231.67328 229.0 0.00437 231.16087 231.62782 229.0 0.00437 231.14566 231.58076 258.0 0.00388 231.13043 231.53572 244.0 0.00410 231.11522 231.49425 222.0 0.00450 231.10002 231.45691 243.0 0.00412 231.08501 231.42368 263.0 0.00380 231.07027 231.39366 231.0 0.00433 231.05579 231.36639 229.0 0.00437 231.04166 231.34036 235.0 0.00426 231.02785 231.31404 241.0 0.00415 231.01468 231.28654 249.0 0.00402 231.00195 231.25847 200.0 0.00500 230.98987 231.23102 250.0 0.00400 230.97856 231.20601 211.0 0.00474 230.96800 231.18512 203.0 0.00493 230.95828 231.16937 248.0 0.00403 230.94952 231.15952 225.0 0.00444 230.94183 231.15572 233.0 0.00429 230.93526 231.15779 221.0 0.00452 230.92990 231.16486 233.0 0.00429 230.92583 231.17531 255.0 0.00392 230.92319 231.18704 225.0 0.00444 230.92200 231.19688 260.0 0.00385 230.92235 231.20166 271.0 0.00369 230.92453 231.19989 248.0 0.00403 230.92838 231.19220 202.0 0.00495 230.93404 231.18120 243.0 0.00412 230.94174 231.17014 210.0 0.00476 230.95152 231.16183 213.0 0.00469 230.96349 231.15825 231.0 0.00433 230.97774 231.16049 226.0 0.00442 230.99432 231.16905 248.0 0.00403 231.01341 231.18384 240.0 0.00417 231.03511 231.20442 209.0 0.00478 231.05951 231.22975 233.0 0.00429 231.08676 231.25868 245.0 0.00408 231.11682 231.29073 238.0 0.00420 231.14992 231.32562 229.0 0.00437 231.18614 231.36427 212.0 0.00472 231.22565 231.40749 233.0 0.00429 231.26843 231.45560 230.0 0.00435 231.31467 231.50842 205.0 0.00488 231.36436 231.56461 243.0 0.00412 231.41777 231.62196 250.0 0.00400 231.47491 231.67824 238.0 0.00420 231.53584 231.73193 231.0 0.00433 231.60077 231.78410 238.0 0.00420 231.66959 231.83704 244.0 0.00410 231.74268 231.89320 214.0 0.00467 231.81992 231.95490 254.0 0.00394 231.90134 232.02332 220.0 0.00455 231.98738 232.09941 222.0 0.00450 232.07764 232.18292 220.0 0.00455 232.17250 232.27383 229.0 0.00437 232.27208 232.37137 237.0 0.00422 232.37614 232.47429 226.0 0.00442 232.48514 232.58144 208.0 0.00481 232.59879 232.69173 250.0 0.00400 232.71733 232.80476 232.0 0.00431 232.84082 232.92145 217.0 0.00461 232.96913 233.04216 259.0 0.00386 233.10262 233.16812 240.0 0.00417 233.24104 233.29965 244.0 0.00410 233.38438 233.43692 263.0 0.00380 233.53299 233.58051 231.0 0.00433 233.68651 233.72997 232.0 0.00431 233.84529 233.88564 239.0 0.00418 234.00902 234.04723 201.0 0.00498 234.17763 234.21451 214.0 0.00467 234.35161 234.38779 232.0 0.00431 234.53029 234.56654 239.0 0.00418 234.71411 234.75105 202.0 0.00495 234.90280 234.94112 240.0 0.00417 235.09619 235.13661 226.0 0.00442 235.29457 235.33801 232.0 0.00431 235.49747 235.54497 217.0 0.00461 235.70508 235.75783 258.0 0.00388 235.91711 235.97643 237.0 0.00422 236.13326 236.20058 235.0 0.00426 236.35397 236.43073 271.0 0.00369 236.57854 236.66599 241.0 0.00415 236.80717 236.90623 256.0 0.00391 237.03940 237.15039 250.0 0.00400 237.27507 237.39746 240.0 0.00417 237.51428 237.64633 248.0 0.00403 237.75647 237.89551 254.0 0.00394 238.00163 238.14494 251.0 0.00398 238.24933 238.39474 250.0 0.00400 238.49916 238.64580 261.0 0.00383 238.75130 238.89914 212.0 0.00472 239.00510 239.15419 245.0 0.00408 239.26041 239.41040 230.0 0.00435 239.51646 239.66585 240.0 0.00417 239.77338 239.92047 241.0 0.00415 240.03075 240.17320 234.0 0.00427 240.28789 240.42384 237.0 0.00422 240.54463 240.67285 256.0 0.00391 240.80017 240.92006 231.0 0.00433 241.05431 241.16557 253.0 0.00395 241.30678 241.40962 228.0 0.00439 241.55661 241.65157 269.0 0.00372 241.80359 241.89188 226.0 0.00442 242.04691 242.12936 215.0 0.00465 242.28619 242.36356 264.0 0.00379 242.52087 242.59407 228.0 0.00439 242.75011 242.81908 261.0 0.00383 242.97353 243.03786 245.0 0.00408 243.19017 243.24951 235.0 0.00426 243.39944 243.45367 238.0 0.00420 243.60086 243.65024 239.0 0.00418 243.79330 243.83824 236.0 0.00424 243.97650 244.01765 243.0 0.00412 244.14909 244.18742 246.0 0.00407 244.31059 244.34691 239.0 0.00418 244.46021 244.49547 263.0 0.00380 244.59683 244.63197 241.0 0.00415 244.71994 244.75587 263.0 0.00380 244.82834 244.86588 256.0 0.00391 244.92119 244.96130 246.0 0.00407 244.99759 245.04091 261.0 0.00383 245.05658 245.10347 255.0 0.00392 245.09703 245.14775 248.0 0.00403 245.11809 245.17233 237.0 0.00422 245.11864 245.17548 220.0 0.00455 245.09764 245.15567 245.0 0.00408 245.05408 245.11169 237.0 0.00422 244.98676 245.04265 223.0 0.00448 244.89470 244.94824 275.0 0.00364 244.77670 244.82765 243.0 0.00412 244.63162 244.68042 237.0 0.00422 244.45845 244.50601 247.0 0.00405 244.25574 244.30309 247.0 0.00405 244.02269 244.07115 235.0 0.00426 243.75803 243.80913 234.0 0.00427 243.46025 243.51555 242.0 0.00413 243.12854 243.18968 252.0 0.00397 242.76141 242.83002 246.0 0.00407 242.35797 242.43575 246.0 0.00407 241.91710 242.00565 246.0 0.00407 241.43689 241.53783 241.0 0.00415 240.91707 241.03168 242.0 . . . loop_ _refln_index_h _refln_index_k _refln_index_l _pd_refln_wavelength_id _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 0 1 1 o 215.871 212.014 180.00 9.99493 46.87 0 0 1 2 o 214.162 212.014 180.00 9.99493 17.59 0 0 2 2 o 449.531 489.024 180.00 4.99747 8.83 0 0 2 1 o 497.500 489.024 180.00 4.99747 25.75 1 0 1 1 o 5.523 3.276 0.00 4.50813 1.81 1 0 1 2 o 5.865 3.276 0.00 4.50813 0.71 1 1 0 1 o 1659.772 1612.806 180.00 3.57167 100.00 1 1 0 2 o 1649.774 1612.806 180.00 3.57167 37.58 1 0 2 1 o 323.448 317.062 180.00 3.55255 41.58 1 0 2 2 o 322.483 317.062 180.00 3.55255 15.67 1 1 1 1 o 79.020 93.611 0.00 3.36337 9.77 1 1 1 2 o 77.437 93.611 0.00 3.36337 3.62 0 0 3 1 o 471.674 502.018 0.00 3.33164 10.63 0 0 3 2 o 438.131 502.018 0.00 3.33164 3.75 1 1 2 1 o 164.819 127.610 0.00 2.90582 14.85 1 1 2 2 o 158.628 127.610 0.00 2.90582 5.41 1 0 3 1 o 0.017 6.732 180.00 2.78115 0.00 1 0 3 2 o 0.017 6.732 180.00 2.78115 0.00 2 0 0 1 o 571.471 561.770 180.00 2.52555 17.01 2 0 0 2 o 528.434 561.770 180.00 2.52555 5.96 0 0 4 1 o 287.333 143.953 180.00 2.49873 3.33 0 0 4 2 o 319.552 143.953 180.00 2.49873 1.39 1 1 3 1 o 210.406 232.546 180.00 2.43627 12.04 1 1 3 2 o 225.234 232.546 180.00 2.43627 4.85 2 0 1 1 o 43.952 43.627 0.00 2.44859 2.62 2 0 1 2 o 37.830 43.627 0.00 2.44859 0.86 2 0 2 1 o 59.385 34.051 0.00 2.25406 2.99 2 0 2 2 o 48.751 34.051 0.00 2.25406 0.93 1 0 4 1 o 28.536 39.136 0.00 2.23967 1.19 1 0 4 2 o 30.545 39.136 0.00 2.23967 0.48 2 1 1 1 o 11.853 12.243 180.00 2.20335 1.20 2 1 1 2 o 11.303 12.243 180.00 2.20335 0.44 2 1 2 1 o 61.332 53.659 0.00 2.05841 5.14 2 1 2 2 o 57.904 53.659 0.00 2.05841 1.84 1 1 4 1 o 83.695 85.935 0.00 2.04743 2.87 1 1 4 2 o 84.675 85.935 0.00 2.04743 1.10 2 0 3 1 o 103.365 113.912 180.00 2.01264 4.01 2 0 3 2 o 115.861 113.912 180.00 2.01264 1.69 0 0 5 1 o 25.744 21.269 180.00 1.99899 0.18 0 0 5 2 o 34.595 21.269 180.00 1.99899 0.09 2 1 3 1 o 6.362 6.621 0.00 1.86968 0.40 2 1 3 2 o 9.009 6.621 0.00 1.86968 0.21 1 0 5 1 o 36.390 20.708 180.00 1.85872 0.89 1 0 5 2 o 38.923 20.708 180.00 1.85872 0.36 2 2 0 1 o 102.682 116.231 0.00 1.78584 1.31 2 2 0 2 o 97.047 116.231 0.00 1.78584 0.47 2 2 1 1 o 13.663 9.766 180.00 1.75799 0.35 2 2 1 2 o 11.685 9.766 180.00 1.75799 0.11 2 0 4 1 o 38.936 51.897 0.00 1.77628 1.04 2 0 4 2 o 41.619 51.897 0.00 1.77628 0.42 1 1 5 1 o 19.568 12.846 0.00 1.74437 0.43 1 1 5 2 o 40.346 12.846 0.00 1.74437 0.32 2 2 2 1 o 14.449 7.277 180.00 1.68169 0.35 2 2 2 2 o 11.575 7.277 180.00 1.68169 0.11 2 1 4 1 o 11.103 6.935 180.00 1.67568 0.55 2 1 4 2 o 13.427 6.935 180.00 1.67568 0.25 0 0 6 1 o 30.058 18.548 0.00 1.66582 0.14 0 0 6 2 o 16.378 18.548 0.00 1.66582 0.03 3 0 1 1 o 7.297 7.915 180.00 1.66031 0.18 3 0 1 2 o 8.693 7.915 180.00 1.66031 0.08 3 1 0 1 o 44.053 47.985 0.00 1.59730 0.89 3 1 0 2 o 38.877 47.985 0.00 1.59730 0.30 3 0 2 1 o 11.478 11.677 0.00 1.59558 0.26 2 2 3 1 o 29.461 27.225 0.00 1.57398 0.65 3 0 2 2 o 6.825 11.677 0.00 1.59558 0.06 2 2 3 2 o 20.968 27.225 0.00 1.57398 0.18 3 1 1 1 o 6.292 5.093 180.00 1.57729 0.25 3 1 1 2 o 5.478 5.093 180.00 1.57729 0.08 1 0 6 1 o 0.031 0.039 180.00 1.58201 0.00 1 0 6 2 o 0.047 0.039 180.00 1.58201 0.00 2 0 5 1 o 2.021 7.863 0.00 1.56742 0.04 2 0 5 2 o 3.313 7.863 0.00 1.56742 0.02 3 1 2 1 o 8.444 1.919 180.00 1.52147 0.31 3 1 2 2 o 10.215 1.919 180.00 1.52147 0.14 1 1 6 1 o 27.524 12.163 180.00 1.50970 0.41 1 1 6 2 o 30.413 12.163 180.00 1.50970 0.17 3 0 3 1 o 3.862 3.881 0.00 1.50271 0.07 2 1 5 2 o 12.300 2.721 0.00 1.49700 0.16 3 0 3 2 o 5.771 3.881 0.00 1.50271 0.04 2 1 5 1 o 9.206 2.721 0.00 1.49700 0.31 2 2 4 2 o 14.563 13.299 180.00 1.45291 0.10 2 2 4 1 o -0.692 13.299 180.00 1.45291 0.00 3 1 3 1 o 15.986 14.763 0.00 1.44032 0.56 3 1 3 2 o 19.649 14.763 0.00 1.44032 0.26 0 0 7 1 o 8.889 11.669 180.00 1.42785 0.03 0 0 7 2 o -0.423 11.669 180.00 1.42785 0.00 3 2 1 1 o 2.270 0.948 0.00 1.38736 0.07 3 2 1 2 o 7.514 0.948 0.00 1.38736 0.08 3 0 4 1 o 3.799 1.308 180.00 1.39630 0.06 3 0 4 2 o 0.510 1.308 180.00 1.39630 0.00 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8 2 o 0.375 0.019 180.00 1.17930 0.00 3 0 6 2 o 0.332 0.055 180.00 1.18418 0.00 4 0 3 1 o 15.282 2.302 0.00 1.18080 0.16 4 0 3 2 o 7.194 2.302 0.00 1.18080 0.03 3 3 2 1 o -0.035 0.431 0.00 1.15815 0.00 3 3 2 2 o 1.239 0.431 0.00 1.15815 0.00 3 1 6 1 o 6.496 1.474 0.00 1.15292 0.13 3 2 5 1 o -0.038 0.188 180.00 1.14724 0.00 3 1 6 2 o 1.935 1.474 0.00 1.15292 0.02 4 1 3 1 o 0.110 0.354 180.00 1.14980 0.00 3 2 5 2 o 6.259 0.188 180.00 1.14724 0.05 4 1 3 2 o -0.005 0.354 180.00 1.14980 0.00 4 2 0 1 o 4.838 2.266 180.00 1.12946 0.04 4 2 0 2 o 2.089 2.266 180.00 1.12946 0.01 3 3 3 1 o 13.122 1.005 180.00 1.12112 0.13 3 3 3 2 o 8.139 1.005 180.00 1.12112 0.03 4 2 1 1 o 1.648 0.181 0.00 1.12232 0.03 4 0 4 1 o 2.869 1.683 180.00 1.12703 0.03 2 2 7 1 o 7.054 0.650 180.00 1.11521 0.06 4 2 1 2 o 2.736 0.181 0.00 1.12232 0.02 4 0 4 2 o 1.194 1.683 180.00 1.12703 0.00 2 2 7 2 o -0.048 0.650 180.00 1.11521 0.00 2 0 8 1 o 0.010 0.000 180.00 1.11984 0.00 2 0 8 2 o -0.001 0.000 180.00 1.11984 0.00 4 2 2 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