#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201205.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2201205_Fobs loop_ _publ_author_name 'Alagar, M.' 'Subha Nandhini, M.' 'Krishnakumar, R. V.' 'Natarajan, S.' _publ_section_title ; DL-Methioninium maleate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o396 _journal_page_last o398 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.340 _cell_angle_gamma 90.000 _cell_length_a 11.0697 _cell_length_b 5.7461 _cell_length_c 19.6969 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8316 _[local]_cod_data_source_file ww6012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' METMAL in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 163.98 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 4045.28 3446.28 18.97 o 2 0 0 2297.23 2050.23 19.70 o 3 0 0 26888.78 28305.87 103.44 o 4 0 0 4353.01 3944.37 7.50 o 5 0 0 391.79 301.03 2.35 o 6 0 0 312.00 273.01 2.55 o 7 0 0 186.85 150.59 2.17 o 8 0 0 708.91 664.15 4.94 o 9 0 0 7.60 7.31 0.60 o 10 0 0 41.46 41.51 1.20 o 11 0 0 5.07 5.70 0.57 o 12 0 0 140.90 159.41 2.41 o 13 0 0 100.27 103.87 1.61 o 1 1 0 1150.11 1113.75 14.96 o 2 1 0 4323.92 3728.02 32.12 o 3 1 0 178.36 156.17 1.40 o 4 1 0 1.71 0.81 0.37 o 5 1 0 1324.65 1239.33 4.95 o 6 1 0 185.09 159.72 2.06 o 7 1 0 61.02 48.26 1.36 o 8 1 0 616.18 590.50 4.77 o 9 1 0 21.81 21.91 0.87 o 10 1 0 82.74 75.00 2.06 o 11 1 0 178.46 188.69 2.82 o 12 1 0 0.18 1.61 0.64 o 0 2 0 501.22 562.00 2.55 o 1 2 0 1420.24 1357.00 4.33 o 2 2 0 208.26 260.66 2.03 o 3 2 0 43.66 54.40 1.07 o 4 2 0 801.12 739.44 3.94 o 5 2 0 1011.44 966.76 4.95 o 6 2 0 64.04 70.39 1.56 o 7 2 0 955.38 963.18 5.95 o 8 2 0 24.76 15.93 0.74 o 9 2 0 69.36 70.39 1.92 o 10 2 0 0.21 0.40 0.61 o 11 2 0 56.13 62.04 1.69 o 12 2 0 0.10 0.35 0.47 o 1 3 0 68.51 53.97 1.20 o 2 3 0 1445.60 1542.36 6.08 o 3 3 0 354.53 366.98 3.22 o 4 3 0 1484.82 1374.07 6.43 o 5 3 0 1171.67 1221.78 6.38 o 6 3 0 142.72 155.36 2.50 o 7 3 0 0.76 0.85 0.67 o 8 3 0 1.66 1.65 0.75 o 9 3 0 124.91 141.10 2.60 o 10 3 0 2.92 3.09 0.56 o 11 3 0 0.08 0.26 0.48 o 0 4 0 805.88 849.71 5.18 o 1 4 0 2.13 3.82 0.46 o 2 4 0 58.54 66.61 1.71 o 3 4 0 456.66 438.99 4.20 o 4 4 0 0.22 6.04 0.53 o 5 4 0 730.33 721.61 5.65 o 6 4 0 293.04 304.33 3.74 o 7 4 0 99.89 101.19 2.20 o 8 4 0 337.12 330.19 3.73 o 9 4 0 78.87 82.62 1.82 o 10 4 0 2.77 2.05 0.63 o 1 5 0 7.78 9.02 0.67 o 2 5 0 1.14 4.21 0.57 o 3 5 0 334.85 311.21 3.87 o 4 5 0 43.85 33.67 0.97 o 5 5 0 23.40 29.30 0.91 o 6 5 0 0.16 2.55 0.74 o 7 5 0 12.96 14.91 0.72 o 8 5 0 0.97 0.85 0.62 o 0 6 0 92.12 82.58 1.91 o 1 6 0 0.03 0.86 0.61 o 2 6 0 0.85 0.82 0.64 o 3 6 0 26.60 24.77 0.86 o 4 6 0 2.19 1.53 0.68 o 5 6 0 9.46 10.50 0.59 o 6 6 0 8.52 9.87 0.51 o -12 1 1 65.54 72.28 1.66 o -11 1 1 27.80 32.70 0.93 o -10 1 1 356.04 367.50 4.11 o -9 1 1 29.51 30.37 0.93 o -8 1 1 111.97 97.03 2.02 o -7 1 1 480.38 448.51 3.76 o -6 1 1 1058.88 965.45 4.94 o -5 1 1 34.66 44.98 1.03 o -4 1 1 1580.85 1365.51 4.52 o -3 1 1 4485.37 3903.68 36.88 o -2 1 1 206.18 177.45 1.31 o -1 1 1 563.81 622.64 2.11 o 0 1 1 1327.00 1399.91 10.76 o 1 1 1 6182.61 6239.24 36.66 o 2 1 1 8413.88 8575.27 50.94 o 3 1 1 39.78 29.03 0.70 o 4 1 1 71.19 70.25 1.13 o 5 1 1 83.72 90.17 1.46 o 6 1 1 2899.78 2759.81 8.42 o 7 1 1 0.97 1.79 0.64 o 8 1 1 69.20 54.58 1.45 o 9 1 1 1271.50 1249.15 7.44 o 10 1 1 12.33 10.40 0.72 o 11 1 1 28.31 21.94 0.83 o 12 1 1 8.31 7.62 0.55 o -12 2 1 0.30 1.13 0.57 o -11 2 1 0.61 1.65 0.73 o -10 2 1 2.64 1.85 0.79 o -9 2 1 31.70 26.23 0.91 o -8 2 1 559.30 587.82 4.87 o -7 2 1 5.77 19.09 0.63 o -6 2 1 3.23 3.42 0.40 o -5 2 1 630.05 635.49 4.00 o -4 2 1 572.59 575.19 3.47 o -3 2 1 875.11 857.04 3.84 o -2 2 1 2809.45 2678.15 34.54 o -1 2 1 206.48 172.64 1.59 o 0 2 1 16.60 7.89 0.20 o 1 2 1 650.90 591.51 2.85 o 2 2 1 669.38 638.80 3.19 o 3 2 1 1376.78 1409.05 5.11 o 4 2 1 1720.84 1641.25 6.09 o 5 2 1 1736.47 1644.59 6.66 o 6 2 1 117.99 155.00 2.26 o 7 2 1 286.67 294.51 3.36 o 8 2 1 20.33 23.56 0.81 o 9 2 1 2.82 1.78 0.83 o 10 2 1 9.19 15.00 0.74 o 11 2 1 120.69 109.25 2.10 o 12 2 1 15.10 15.80 0.63 o -11 3 1 90.54 93.29 1.80 o -10 3 1 20.50 23.76 0.79 o -9 3 1 18.13 17.05 0.77 o -8 3 1 0.19 0.81 0.68 o -7 3 1 151.81 146.94 2.60 o -6 3 1 9.57 13.95 0.61 o -5 3 1 701.61 685.35 4.77 o -4 3 1 1.28 4.20 0.44 o -3 3 1 52.83 47.75 1.26 o -2 3 1 5.05 8.46 0.42 o -1 3 1 187.11 176.42 2.04 o 0 3 1 546.24 645.05 11.45 o 1 3 1 3220.62 3560.20 9.02 o 2 3 1 1046.81 1060.37 5.03 o 3 3 1 1300.89 1379.93 6.09 o 4 3 1 151.60 149.92 2.23 o 5 3 1 39.99 52.12 1.51 o 6 3 1 349.03 353.87 3.77 o 7 3 1 17.24 19.93 0.81 o 8 3 1 7.20 7.22 0.61 o 9 3 1 14.09 12.40 0.71 o 10 3 1 9.51 9.76 0.63 o 11 3 1 15.68 14.96 0.65 o -10 4 1 1.42 2.76 0.48 o -9 4 1 45.90 56.44 1.57 o -8 4 1 1.97 3.48 0.60 o -7 4 1 104.01 111.53 2.36 o -6 4 1 176.17 187.08 3.00 o -5 4 1 74.40 65.51 1.85 o -4 4 1 21.52 24.91 0.74 o -3 4 1 541.02 504.53 4.51 o -2 4 1 112.44 85.50 1.90 o -1 4 1 148.45 162.31 2.43 o 0 4 1 355.14 389.80 5.02 o 1 4 1 303.13 332.20 3.40 o 2 4 1 139.98 142.67 2.34 o 3 4 1 3.53 6.41 0.52 o 4 4 1 344.06 335.07 3.76 o 5 4 1 95.47 102.56 2.22 o 6 4 1 73.12 77.11 2.05 o 7 4 1 16.98 16.72 0.76 o 8 4 1 8.60 9.40 0.64 o 9 4 1 85.91 93.87 1.90 o 10 4 1 11.66 14.83 0.61 o -9 5 1 7.01 5.76 0.51 o -8 5 1 28.69 30.27 0.87 o -7 5 1 7.08 9.78 0.66 o -6 5 1 29.56 31.25 0.89 o -5 5 1 36.12 38.74 1.16 o -4 5 1 1.36 1.85 0.78 o -3 5 1 0.04 0.95 0.66 o -2 5 1 0.41 2.26 0.67 o -1 5 1 9.38 6.81 0.60 o 0 5 1 1.73 7.90 3.26 o 1 5 1 1.89 7.04 0.59 o 2 5 1 9.48 5.72 0.63 o 3 5 1 41.58 42.33 1.27 o 4 5 1 0.60 0.62 0.69 o 5 5 1 2.87 5.22 0.60 o 6 5 1 0.98 0.94 0.70 o 7 5 1 0.01 -0.18 0.42 o 8 5 1 0.12 0.35 0.50 o -6 6 1 20.37 18.93 0.63 o -5 6 1 0.06 -0.37 0.47 o -4 6 1 15.93 12.69 0.68 o -3 6 1 92.62 82.37 1.86 o -2 6 1 0.06 1.57 0.69 o 0 6 1 118.55 113.57 2.19 o 1 6 1 0.52 1.25 0.64 o 2 6 1 123.16 97.13 2.11 o 3 6 1 56.90 44.77 1.28 o 4 6 1 4.27 4.63 0.55 o 5 6 1 47.63 50.52 1.33 o 6 6 1 4.61 5.14 0.52 o -13 0 2 12.13 14.71 0.59 o -12 0 2 0.27 0.77 0.62 o -11 0 2 222.94 227.38 3.16 o -10 0 2 228.88 226.75 3.23 o -9 0 2 140.09 152.18 2.59 o -8 0 2 335.04 324.49 3.45 o -7 0 2 550.29 561.35 4.09 o -6 0 2 52.12 38.06 1.01 o -5 0 2 803.83 632.01 3.29 o -4 0 2 3792.19 3452.15 6.72 o -3 0 2 1598.02 1326.92 3.44 o -2 0 2 110.04 106.37 0.82 o -1 0 2 582.35 459.88 1.31 o 0 0 2 626.21 547.09 4.58 o 1 0 2 1144.94 964.43 11.61 o 2 0 2 10613.37 10443.25 52.36 o 3 0 2 22617.82 22455.95 97.17 o 4 0 2 1309.79 1270.75 4.52 o 5 0 2 108.83 85.48 1.38 o 6 0 2 1239.65 1146.36 5.39 o 7 0 2 703.51 724.86 4.78 o 8 0 2 0.85 5.79 0.50 o 9 0 2 151.71 147.22 2.60 o 10 0 2 46.08 48.71 1.46 o 11 0 2 7.49 6.76 0.61 o 12 0 2 16.53 16.74 0.71 o -13 1 2 2.33 3.70 0.48 o -12 1 2 0.02 0.85 0.59 o -11 1 2 70.91 74.84 1.94 o -10 1 2 210.66 203.48 3.13 o -9 1 2 1.60 0.25 0.56 o -8 1 2 36.22 46.52 1.27 o -7 1 2 0.28 1.53 0.61 o -6 1 2 285.32 239.42 2.46 o -5 1 2 3272.84 3272.31 8.12 o -4 1 2 298.72 307.54 2.21 o -3 1 2 119.06 129.71 1.27 o -2 1 2 174.56 172.34 1.23 o -1 1 2 3138.39 3275.97 25.29 o 0 1 2 988.56 1118.04 21.73 o 1 1 2 1054.79 975.78 2.79 o 2 1 2 6625.04 6526.26 44.95 o 3 1 2 2510.39 2524.41 5.94 o 4 1 2 182.71 151.92 1.67 o 5 1 2 856.09 842.90 4.35 o 6 1 2 59.30 57.16 1.38 o 7 1 2 12.84 8.69 0.50 o 8 1 2 513.79 481.99 4.41 o 9 1 2 7.08 6.04 0.69 o 10 1 2 135.84 154.42 2.72 o 11 1 2 38.72 33.61 0.97 o 12 1 2 0.31 1.70 0.64 o -12 2 2 22.30 24.61 0.74 o -11 2 2 29.46 37.13 1.11 o -10 2 2 33.78 40.32 1.21 o -9 2 2 578.38 579.05 5.06 o -8 2 2 9.01 10.60 0.67 o -7 2 2 133.35 130.63 2.24 o -6 2 2 50.68 66.22 1.52 o -5 2 2 1047.06 1002.68 5.04 o -4 2 2 2631.98 2606.14 7.46 o -3 2 2 805.05 876.22 3.88 o -2 2 2 1508.53 1552.48 4.81 o -1 2 2 4575.30 4630.98 43.64 o 0 2 2 2802.42 3217.44 57.18 o 1 2 2 55.99 46.38 0.86 o 2 2 2 22.71 26.11 0.71 o 3 2 2 940.77 909.90 4.24 o 4 2 2 596.62 550.66 3.51 o 5 2 2 317.16 301.59 2.92 o 6 2 2 126.62 109.99 1.96 o 7 2 2 8.80 9.59 0.53 o 8 2 2 286.58 289.14 3.57 o 9 2 2 2.45 1.39 0.70 o 10 2 2 101.96 101.43 2.21 o 11 2 2 20.29 19.95 0.77 o 12 2 2 1.16 -0.49 0.49 o -11 3 2 3.47 4.49 0.54 o -10 3 2 69.21 75.56 1.86 o -9 3 2 222.31 233.89 3.28 o -8 3 2 4.63 4.24 0.60 o -7 3 2 7.51 7.96 0.58 o -6 3 2 344.53 358.36 3.71 o -5 3 2 0.06 0.52 0.53 o -4 3 2 377.85 383.99 3.38 o -3 3 2 1145.07 1162.13 5.59 o -2 3 2 932.77 884.96 4.73 o -1 3 2 554.46 495.87 3.43 o 0 3 2 117.58 124.53 5.14 o 1 3 2 1021.53 1134.93 5.05 o 2 3 2 593.87 570.41 3.79 o 3 3 2 610.52 599.04 4.12 o 4 3 2 110.40 127.54 2.05 o 5 3 2 0.43 1.15 0.36 o 6 3 2 187.84 198.63 2.89 o 7 3 2 301.49 329.00 3.81 o 8 3 2 7.09 7.22 0.63 o 9 3 2 3.66 2.11 0.77 o 10 3 2 7.52 6.86 0.61 o 11 3 2 58.25 66.53 1.48 o -10 4 2 18.11 14.66 0.63 o -9 4 2 7.27 10.07 0.66 o -8 4 2 46.95 47.42 1.44 o -7 4 2 10.60 10.56 0.67 o -6 4 2 176.37 178.45 2.93 o -5 4 2 3.09 3.98 0.55 o -4 4 2 96.86 100.91 2.15 o -3 4 2 116.65 107.01 2.12 o -2 4 2 133.32 122.86 2.22 o -1 4 2 263.26 256.56 3.06 o 0 4 2 14.86 13.74 1.41 o 1 4 2 10.40 10.25 0.55 o 2 4 2 82.24 87.39 1.92 o 3 4 2 13.76 18.24 0.70 o 4 4 2 1.91 8.00 0.61 o 5 4 2 6.83 9.27 0.65 o 6 4 2 19.87 15.07 0.74 o 7 4 2 46.55 44.39 1.40 o 8 4 2 0.97 1.67 0.71 o 9 4 2 12.64 14.94 0.70 o 10 4 2 2.83 4.41 0.48 o -9 5 2 0.04 0.50 0.49 o -8 5 2 36.20 41.16 1.11 o -7 5 2 25.08 27.29 0.88 o -6 5 2 7.79 10.20 0.63 o -5 5 2 64.34 69.68 1.87 o -4 5 2 56.70 53.65 1.47 o -3 5 2 85.38 79.89 2.08 o -2 5 2 57.94 51.65 1.54 o -1 5 2 0.48 4.47 0.54 o 0 5 2 535.99 550.04 25.16 o 1 5 2 54.65 53.41 1.46 o 2 5 2 205.29 196.88 3.07 o 3 5 2 320.42 291.50 3.74 o 4 5 2 8.22 7.22 0.63 o 5 5 2 105.09 119.04 2.34 o 6 5 2 70.76 73.59 1.84 o 7 5 2 0.11 -0.23 0.45 o 8 5 2 5.85 7.53 0.54 o -6 6 2 0.29 0.66 0.48 o -5 6 2 0.12 1.31 0.58 o -4 6 2 1.99 1.75 0.64 o -3 6 2 5.23 4.40 0.57 o -2 6 2 33.93 26.02 0.88 o 0 6 2 65.63 54.68 1.59 o 1 6 2 1.78 1.71 0.73 o 2 6 2 114.55 98.97 2.09 o 3 6 2 25.77 19.25 0.76 o 4 6 2 5.17 5.50 0.54 o 5 6 2 57.76 60.19 1.45 o 6 6 2 6.56 6.33 0.52 o -13 1 3 34.72 36.09 0.95 o -12 1 3 25.22 23.88 0.80 o -11 1 3 13.53 19.09 0.77 o -10 1 3 12.94 10.60 0.71 o -9 1 3 715.30 679.27 5.48 o -8 1 3 382.91 363.08 3.73 o -7 1 3 138.83 129.74 2.07 o -6 1 3 51.48 47.87 1.19 o -5 1 3 2230.42 2113.97 6.49 o -4 1 3 352.75 296.11 2.17 o -3 1 3 696.30 612.24 2.66 o -2 1 3 1348.55 1388.39 3.51 o -1 1 3 10.99 7.36 0.23 o 0 1 3 9006.63 10079.50 55.36 o 1 1 3 181.98 145.15 1.12 o 2 1 3 6004.88 6070.37 45.30 o 3 1 3 934.18 971.02 3.80 o 4 1 3 1252.66 1095.16 4.50 o 5 1 3 3325.08 3198.71 8.82 o 6 1 3 432.57 410.58 3.50 o 7 1 3 21.23 19.07 0.63 o 8 1 3 1.36 4.00 0.60 o 9 1 3 55.80 54.30 1.51 o 10 1 3 0.51 -0.72 0.74 o 11 1 3 10.28 15.53 0.75 o 12 1 3 35.34 30.32 0.95 o -12 2 3 60.17 64.61 1.54 o -11 2 3 2.45 4.87 0.53 o -10 2 3 74.44 77.56 1.97 o -9 2 3 53.62 58.67 1.57 o -8 2 3 42.07 49.82 1.41 o -7 2 3 539.38 553.95 4.51 o -6 2 3 84.46 66.43 1.48 o -5 2 3 9.14 3.90 0.34 o -4 2 3 1163.87 1153.15 4.93 o -3 2 3 125.83 127.81 1.53 o -2 2 3 711.11 696.81 3.21 o -1 2 3 15.97 18.40 0.52 o 0 2 3 5826.80 6399.97 86.44 o 1 2 3 48.02 55.97 0.98 o 2 2 3 20.91 23.02 0.60 o 3 2 3 9.14 6.94 0.34 o 4 2 3 59.86 60.34 1.30 o 5 2 3 281.67 303.03 3.01 o 6 2 3 278.40 280.90 3.13 o 7 2 3 173.89 163.70 2.62 o 8 2 3 3.52 4.49 0.58 o 9 2 3 20.48 24.08 0.85 o 10 2 3 9.00 6.76 0.65 o 11 2 3 0.00 -0.66 0.66 o -11 3 3 0.75 -0.53 0.57 o -10 3 3 10.96 11.99 0.66 o -9 3 3 110.49 111.04 2.36 o -8 3 3 60.89 64.27 1.83 o -7 3 3 41.50 42.94 1.28 o -6 3 3 6.63 8.16 0.55 o -5 3 3 23.86 22.88 0.67 o -4 3 3 371.78 342.54 3.19 o -3 3 3 172.57 195.38 2.35 o -2 3 3 474.63 441.50 3.34 o -1 3 3 179.24 162.21 2.02 o 0 3 3 42.52 62.03 3.24 o 1 3 3 26.68 27.98 0.81 o 2 3 3 147.71 141.43 1.94 o 3 3 3 182.88 159.00 2.24 o 4 3 3 514.05 490.06 4.03 o 5 3 3 1.81 1.52 0.60 o 6 3 3 86.38 86.74 2.04 o 7 3 3 3.60 2.24 0.85 o 8 3 3 12.69 12.83 0.72 o 9 3 3 80.38 80.51 2.01 o 10 3 3 10.29 9.16 0.62 o 11 3 3 5.54 6.83 0.51 o -10 4 3 11.89 8.98 0.60 o -9 4 3 4.24 5.52 0.58 o -8 4 3 4.77 6.08 0.62 o -7 4 3 355.70 384.69 4.21 o -6 4 3 159.84 160.65 2.72 o -5 4 3 67.82 72.91 1.87 o -4 4 3 1352.96 1303.68 7.27 o -3 4 3 345.71 340.49 3.70 o -2 4 3 9.26 11.01 0.59 o -1 4 3 0.82 6.87 0.53 o 0 4 3 623.48 655.77 33.37 o 1 4 3 100.21 90.97 1.87 o 2 4 3 22.62 25.10 0.72 o 3 4 3 0.03 1.77 0.66 o 4 4 3 0.90 0.59 0.56 o 5 4 3 65.80 71.60 1.89 o 6 4 3 120.56 119.56 2.39 o 7 4 3 37.40 45.86 1.39 o 8 4 3 1.55 0.75 0.66 o 9 4 3 86.20 94.19 1.86 o 10 4 3 0.42 -0.48 0.48 o -9 5 3 1.70 2.73 0.45 o -8 5 3 0.51 1.11 0.59 o -7 5 3 6.03 6.89 0.62 o -6 5 3 27.59 22.16 0.79 o -5 5 3 102.77 107.09 2.32 o -4 5 3 86.50 78.44 2.02 o -3 5 3 56.76 48.97 1.47 o -2 5 3 212.68 205.88 3.21 o -1 5 3 80.64 69.85 1.99 o 0 5 3 100.99 92.91 7.91 o 1 5 3 5.76 5.50 0.61 o 2 5 3 21.45 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