#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016375.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_2016375_Fobs loop_ _publ_author_name 'Ravikumar, K.' 'Sridhar, B.' 'Krishnan, Harihara' 'Singh, A. N.' _publ_section_title ; Almotriptan, an antimigraine agent, and its malate salt ; _journal_coeditor_code DN3071 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o15 _journal_page_last o17 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.904 _cell_angle_gamma 90.000 _cell_length_a 20.5023 _cell_length_b 7.6894 _cell_length_c 22.8470 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file dn3071Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA63m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 463.43 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 940.66 1184.74 25.61 o 4 0 0 214766.17 216850.14 2917.37 o 6 0 0 55832.15 57247.30 795.01 o 8 0 0 1329.84 1013.86 44.49 o 10 0 0 3457.79 2907.70 97.14 o 12 0 0 530.07 545.47 53.98 o 14 0 0 290.29 219.37 53.07 o 16 0 0 190.28 335.23 83.81 o 18 0 0 833.72 763.04 114.82 o 20 0 0 1.50 44.61 74.67 o 22 0 0 239.99 403.38 104.74 o 1 1 0 55885.89 64299.08 661.21 o 3 1 0 107.02 171.51 12.82 o 5 1 0 39685.99 41104.48 435.21 o 7 1 0 9.99 6.87 15.22 o 9 1 0 4413.88 3734.05 88.84 o 11 1 0 65.62 99.56 23.31 o 13 1 0 1602.72 1528.05 56.30 o 15 1 0 2042.91 2001.76 89.54 o 17 1 0 1718.54 1533.55 88.33 o 19 1 0 777.70 625.76 76.71 o 21 1 0 350.01 392.68 68.49 o 23 1 0 22.75 145.94 61.01 o 0 2 0 18941.01 21668.05 318.72 o 2 2 0 3112.32 3476.33 52.66 o 4 2 0 635.28 582.70 26.35 o 6 2 0 3771.27 3911.84 66.33 o 8 2 0 136.05 160.87 35.13 o 10 2 0 2753.31 2754.28 61.34 o 12 2 0 1922.03 1917.95 83.46 o 14 2 0 365.18 311.39 43.42 o 16 2 0 611.70 630.26 56.63 o 18 2 0 0.50 82.52 48.31 o 20 2 0 24.33 73.05 54.66 o 22 2 0 67.51 68.00 111.33 o 1 3 0 6844.23 7543.84 100.04 o 3 3 0 1257.11 1425.73 41.18 o 5 3 0 12446.73 12838.42 152.89 o 7 3 0 814.33 994.66 39.45 o 9 3 0 3037.92 2788.48 116.29 o 11 3 0 13.56 -11.37 27.82 o 13 3 0 1250.37 1149.88 66.14 o 15 3 0 64.46 111.08 37.54 o 17 3 0 310.57 271.54 52.95 o 19 3 0 38.25 81.75 46.87 o 21 3 0 83.03 -23.68 50.97 o 0 4 0 14193.99 14900.59 254.77 o 2 4 0 1357.37 1732.99 47.35 o 4 4 0 4891.15 5063.21 88.67 o 6 4 0 6132.06 6253.52 161.57 o 8 4 0 1505.37 1488.39 64.71 o 10 4 0 2423.50 2084.81 77.79 o 12 4 0 876.72 727.32 57.90 o 14 4 0 1580.74 1454.94 96.82 o 16 4 0 174.07 201.28 44.35 o 18 4 0 124.02 144.77 46.85 o 20 4 0 33.37 136.01 52.69 o 1 5 0 45.34 18.25 25.49 o 3 5 0 6.05 14.56 22.06 o 5 5 0 1272.52 1372.61 58.00 o 7 5 0 79.18 91.26 33.25 o 9 5 0 1558.28 1536.11 82.85 o 11 5 0 73.72 121.45 41.66 o 13 5 0 1353.24 1232.31 75.15 o 15 5 0 423.20 402.66 51.07 o 17 5 0 38.14 122.36 43.25 o 19 5 0 78.93 201.22 50.96 o 0 6 0 42.73 71.07 48.23 o 2 6 0 3.42 12.47 25.22 o 4 6 0 401.46 365.89 41.07 o 6 6 0 381.50 393.26 52.88 o 8 6 0 5.64 10.15 32.30 o 10 6 0 36.10 78.21 38.22 o 12 6 0 94.55 172.21 43.27 o 14 6 0 50.17 106.51 41.16 o 16 6 0 5.51 81.77 43.29 o 1 7 0 214.21 251.54 68.46 o 3 7 0 398.49 276.78 49.85 o 5 7 0 0.26 56.22 43.23 o 7 7 0 720.60 650.48 77.27 o 9 7 0 136.74 3.10 52.38 o 11 7 0 337.44 333.55 113.07 o 13 7 0 2.61 55.27 90.41 o 15 7 0 22.12 102.38 57.97 o 0 8 0 926.54 914.71 125.61 o 2 8 0 0.00 27.49 51.11 o 4 8 0 201.55 183.70 66.57 o 6 8 0 46.12 99.92 69.95 o 8 8 0 64.59 92.95 54.58 o 10 8 0 84.48 -36.41 70.94 o 1 9 0 287.77 271.97 63.44 o 3 9 0 19.97 192.28 89.86 o -23 1 1 17.64 41.27 61.01 o -21 1 1 6.82 44.37 60.40 o -19 1 1 3.33 13.94 55.48 o -17 1 1 72.09 43.31 42.23 o -15 1 1 62.22 42.73 32.21 o -13 1 1 110.18 127.55 28.80 o -11 1 1 5741.10 4841.65 88.50 o -9 1 1 1968.86 1809.56 47.72 o -7 1 1 6275.10 6137.53 90.17 o -5 1 1 17315.67 17357.79 197.00 o -3 1 1 3990.85 3868.17 63.51 o -1 1 1 10518.98 11954.86 132.73 o 1 1 1 1204.98 1233.89 24.15 o 3 1 1 14964.84 15640.52 175.94 o 5 1 1 18453.30 18580.99 196.86 o 7 1 1 69.59 62.47 16.70 o 9 1 1 61.03 109.01 16.16 o 11 1 1 45.27 45.32 16.51 o 13 1 1 1075.37 1114.82 58.27 o 15 1 1 257.25 375.45 52.08 o 17 1 1 150.95 193.53 46.84 o 19 1 1 108.23 105.36 54.31 o 21 1 1 69.45 14.40 53.83 o 23 1 1 21.09 76.24 100.01 o -22 2 1 52.63 112.78 58.24 o -20 2 1 125.35 122.47 55.95 o -18 2 1 0.89 16.53 40.85 o -16 2 1 25.35 8.26 34.88 o -14 2 1 622.25 556.90 50.10 o -12 2 1 102.50 196.61 33.73 o -10 2 1 1343.10 1282.86 48.63 o -8 2 1 443.57 407.10 30.22 o -6 2 1 208.63 169.90 15.89 o -4 2 1 352.05 359.52 19.68 o -2 2 1 2200.64 2279.69 41.51 o 0 2 1 1088.11 1276.06 30.79 o 2 2 1 3238.52 3366.74 51.58 o 4 2 1 5240.79 5553.24 82.41 o 6 2 1 2464.58 2269.99 48.00 o 8 2 1 3569.89 3264.55 74.45 o 10 2 1 145.38 142.95 29.76 o 12 2 1 1355.04 1219.29 60.74 o 14 2 1 12.63 -17.68 28.88 o 16 2 1 91.50 49.64 36.42 o 18 2 1 157.94 263.38 51.87 o 20 2 1 151.01 181.65 51.35 o 22 2 1 190.17 332.59 71.87 o -21 3 1 140.14 175.52 62.64 o -19 3 1 39.42 98.16 48.02 o -17 3 1 1.05 25.92 33.73 o -15 3 1 17.95 -1.56 33.24 o -13 3 1 277.98 289.22 42.34 o -11 3 1 2.53 -3.75 27.36 o -9 3 1 2341.14 2224.69 67.18 o -7 3 1 16.79 17.64 13.61 o -5 3 1 1.25 -17.81 14.44 o -3 3 1 641.51 774.89 30.62 o -1 3 1 852.54 1130.50 36.80 o 1 3 1 5148.49 5612.31 84.58 o 3 3 1 205.58 226.94 20.56 o 5 3 1 284.17 332.08 21.64 o 7 3 1 1566.86 1609.19 59.74 o 9 3 1 1.88 -19.44 26.65 o 11 3 1 825.20 754.09 53.44 o 13 3 1 9.29 53.87 32.38 o 15 3 1 48.19 116.58 39.66 o 17 3 1 138.18 191.17 41.58 o 19 3 1 90.96 121.89 50.26 o 21 3 1 55.72 167.79 55.61 o -20 4 1 35.88 201.23 55.59 o -18 4 1 38.21 47.36 38.26 o -16 4 1 342.50 372.25 53.02 o -14 4 1 127.05 115.51 39.09 o -12 4 1 5.88 8.64 30.55 o -10 4 1 245.62 271.87 40.66 o -8 4 1 1597.34 1680.49 66.47 o -6 4 1 5582.30 5688.22 90.86 o -4 4 1 16.31 9.55 19.19 o -2 4 1 9014.65 9700.00 137.19 o 0 4 1 759.36 954.94 38.81 o 2 4 1 1320.98 1343.52 43.22 o 4 4 1 160.95 131.52 22.91 o 6 4 1 1309.43 1357.24 80.06 o 8 4 1 110.16 116.13 31.74 o 10 4 1 548.93 527.91 49.25 o 12 4 1 12.76 0.10 31.50 o 14 4 1 0.21 -16.33 34.25 o 16 4 1 8.97 70.07 39.23 o 18 4 1 63.63 114.60 44.23 o 20 4 1 10.00 109.82 55.63 o -19 5 1 64.64 120.14 45.76 o -17 5 1 32.07 52.36 42.72 o -15 5 1 188.67 232.00 49.32 o -13 5 1 105.28 42.00 35.55 o -11 5 1 955.08 826.87 76.87 o -9 5 1 720.66 742.32 56.59 o -7 5 1 676.77 644.83 44.75 o -5 5 1 65.54 95.87 24.05 o -3 5 1 13.83 40.60 22.78 o -1 5 1 205.96 284.97 29.74 o 1 5 1 150.28 290.12 36.72 o 3 5 1 683.12 672.81 39.85 o 5 5 1 18.07 23.48 24.14 o 7 5 1 352.61 343.75 42.23 o 9 5 1 0.22 -17.01 31.05 o 11 5 1 266.07 156.49 41.34 o 13 5 1 311.41 229.23 44.69 o 15 5 1 0.03 82.40 38.89 o 17 5 1 10.28 149.88 45.12 o 19 5 1 29.95 91.02 46.29 o -16 6 1 17.10 93.82 42.68 o -14 6 1 51.40 138.87 43.17 o -12 6 1 1.33 36.41 37.51 o -10 6 1 67.31 95.41 38.10 o -8 6 1 17.54 58.05 36.79 o -6 6 1 30.67 35.34 33.30 o -4 6 1 59.72 72.17 31.80 o -2 6 1 377.22 393.51 38.05 o 0 6 1 4.51 -3.31 24.27 o 2 6 1 820.21 864.00 49.13 o 4 6 1 3.81 1.27 29.50 o 6 6 1 785.64 772.74 68.35 o 8 6 1 87.60 95.23 37.09 o 10 6 1 51.03 18.67 49.81 o 12 6 1 652.69 745.58 73.55 o 14 6 1 0.03 9.94 42.93 o 16 6 1 824.79 738.44 78.63 o -15 7 1 66.39 35.19 55.13 o -13 7 1 198.13 188.06 76.34 o -11 7 1 3.43 122.31 54.46 o -9 7 1 37.43 29.88 45.85 o -7 7 1 33.25 62.11 47.65 o -5 7 1 684.92 552.60 69.42 o -3 7 1 0.78 32.17 36.40 o -1 7 1 864.84 769.56 67.78 o 1 7 1 118.25 186.59 43.93 o 3 7 1 263.12 284.31 56.07 o 5 7 1 793.94 890.56 80.43 o 7 7 1 321.20 349.94 56.36 o 9 7 1 0.76 50.53 42.99 o 11 7 1 38.36 72.55 45.32 o 13 7 1 25.35 101.23 51.96 o -10 8 1 147.63 281.91 67.79 o -8 8 1 40.41 64.75 52.90 o -6 8 1 70.28 153.89 55.36 o -4 8 1 345.35 287.96 72.91 o -2 8 1 6.78 31.37 46.01 o 0 8 1 297.76 288.00 80.90 o 2 8 1 34.08 101.71 42.83 o 4 8 1 9.01 46.97 48.36 o 6 8 1 131.66 78.36 66.76 o 8 8 1 146.31 109.08 57.77 o 10 8 1 14.17 169.04 61.62 o -3 9 1 0.04 76.33 63.02 o -1 9 1 44.56 160.11 57.11 o 1 9 1 11.06 86.92 58.29 o 3 9 1 17.67 -0.52 83.62 o -22 0 2 240.98 454.69 102.73 o -20 0 2 960.76 932.31 124.22 o -18 0 2 56.98 110.65 70.57 o -16 0 2 137.15 148.13 55.85 o -14 0 2 172.49 145.75 49.59 o -12 0 2 10393.96 9959.85 222.00 o -10 0 2 4061.83 4095.66 98.08 o -8 0 2 13048.18 12830.20 211.82 o -6 0 2 131284.75 138434.13 1877.89 o -4 0 2 20459.64 20848.66 300.15 o -2 0 2 765.33 824.35 21.80 o 0 0 2 1478.97 1229.21 39.88 o 2 0 2 7153.46 7810.64 120.76 o 4 0 2 2681.11 2285.41 54.94 o 6 0 2 44.85 45.11 19.39 o 8 0 2 53.79 35.37 21.69 o 10 0 2 52.93 98.48 29.07 o 12 0 2 904.30 1041.62 59.04 o 14 0 2 380.72 338.03 59.79 o 16 0 2 652.73 567.34 101.55 o 18 0 2 116.45 166.68 83.71 o 20 0 2 228.34 172.73 88.15 o 22 0 2 0.45 -31.00 109.54 o -23 1 2 35.95 98.60 59.75 o -21 1 2 29.04 26.44 71.55 o -19 1 2 679.16 788.26 70.20 o -17 1 2 70.23 131.31 46.10 o -15 1 2 1079.29 1014.40 56.81 o -13 1 2 2637.39 2642.35 81.57 o -11 1 2 675.07 738.81 48.02 o -9 1 2 4583.02 4515.05 78.91 o -7 1 2 12064.11 12951.71 156.91 o -5 1 2 92.07 90.53 13.10 o -3 1 2 13515.08 13921.11 147.11 o -1 1 2 6726.71 7721.86 84.76 o 1 1 2 24644.21 27891.65 276.69 o 3 1 2 8482.51 8755.15 123.13 o 5 1 2 2623.30 2507.70 50.40 o 7 1 2 1321.91 1206.01 32.74 o 9 1 2 25.22 1.96 14.10 o 11 1 2 127.93 198.92 24.65 o 13 1 2 82.23 88.17 28.71 o 15 1 2 92.84 83.04 41.45 o 17 1 2 343.84 346.48 55.18 o 19 1 2 46.94 73.98 55.66 o 21 1 2 55.30 32.00 57.81 o -22 2 2 1.97 64.97 53.58 o -20 2 2 225.10 272.08 54.50 o -18 2 2 25.42 -9.63 47.21 o -16 2 2 630.08 583.42 55.33 o -14 2 2 2972.44 2627.17 82.77 o -12 2 2 664.05 704.43 41.53 o -10 2 2 8526.30 7965.21 120.99 o -8 2 2 26.07 32.21 18.16 o -6 2 2 9529.20 8942.16 110.34 o -4 2 2 29.94 42.26 14.83 o -2 2 2 7122.48 7000.45 87.33 o 0 2 2 31227.63 35744.84 358.91 o 2 2 2 8010.70 7812.62 100.52 o 4 2 2 9260.82 9031.86 119.74 o 6 2 2 465.31 664.36 31.15 o 8 2 2 4641.22 4356.17 101.95 o 10 2 2 157.50 158.42 22.48 o 12 2 2 4994.09 4312.42 110.81 o 14 2 2 78.66 75.17 33.75 o 16 2 2 1517.32 1546.43 78.77 o 18 2 2 210.37 221.71 51.13 o 20 2 2 331.11 529.54 66.86 o 22 2 2 0.92 60.44 93.39 o -21 3 2 29.28 188.62 52.05 o -19 3 2 452.96 520.85 67.12 o -17 3 2 1081.47 1202.55 88.91 o -15 3 2 1873.65 1850.76 95.67 o -13 3 2 4805.96 4124.49 115.05 o -11 3 2 426.63 444.04 43.15 o -9 3 2 1582.82 1589.94 42.87 o -7 3 2 0.18 0.61 15.10 o -5 3 2 1555.23 1734.97 41.83 o -3 3 2 10753.38 12146.33 145.98 o -1 3 2 381.43 651.09 28.72 o 1 3 2 10372.07 11897.09 167.39 o 3 3 2 3567.90 3459.48 59.21 o 5 3 2 778.07 757.02 35.99 o 7 3 2 9165.78 9287.74 135.78 o 9 3 2 679.51 676.23 47.57 o 11 3 2 3311.70 3225.66 88.09 o 13 3 2 397.23 364.68 46.64 o 15 3 2 14.05 34.76 35.86 o 17 3 2 226.51 167.12 50.62 o 19 3 2 118.35 175.66 50.42 o 21 3 2 0.36 98.30 53.23 o -20 4 2 8.03 171.39 68.53 o -18 4 2 642.70 574.04 67.30 o -16 4 2 4.90 87.57 37.18 o -14 4 2 1166.59 1129.41 69.61 o -12 4 2 408.69 479.16 49.21 o -10 4 2 509.36 448.61 45.27 o -8 4 2 2.62 1.38 20.54 o -6 4 2 1544.67 1755.33 48.51 o -4 4 2 3112.32 3446.74 66.46 o -2 4 2 7591.03 8939.83 126.51 o 0 4 2 209.42 395.74 28.33 o 2 4 2 1920.95 2185.74 51.62 o 4 4 2 1453.27 1305.93 42.62 o 6 4 2 323.43 339.61 32.04 o 8 4 2 220.80 217.75 35.56 o 10 4 2 351.73 320.32 41.69 o 12 4 2 1810.54 1489.52 75.56 o 14 4 2 729.57 610.99 58.22 o 16 4 2 698.83 616.01 60.50 o 18 4 2 331.45 404.06 55.79 o 20 4 2 0.33 125.81 52.85 o -19 5 2 42.11 97.31 50.97 o -17 5 2 576.78 532.00 60.57 o -15 5 2 279.29 236.05 48.16 o -13 5 2 517.34 432.26 62.57 o -11 5 2 27.51 78.19 36.43 o -9 5 2 595.21 462.26 48.33 o -7 5 2 1.58 15.60 24.46 o -5 5 2 1108.03 1080.20 47.57 o -3 5 2 663.61 695.36 40.48 o -1 5 2 304.23 287.12 30.78 o 1 5 2 990.55 965.83 44.74 o 3 5 2 86.15 78.35 24.34 o 5 5 2 527.00 615.31 44.55 o 7 5 2 976.37 985.92 59.70 o 9 5 2 199.41 220.98 41.90 o 11 5 2 2613.35 2248.05 89.07 o 13 5 2 29.12 69.80 37.20 o 15 5 2 411.20 351.64 52.78 o 17 5 2 251.75 378.57 55.10 o 19 5 2 0.69 74.62 46.99 o -18 6 2 188.54 305.85 56.79 o -16 6 2 82.89 113.29 43.63 o -14 6 2 267.42 264.45 48.34 o -12 6 2 78.42 126.20 41.68 o -10 6 2 1184.17 1138.55 72.15 o -8 6 2 700.34 681.34 65.48 o -6 6 2 4280.07 3711.20 91.68 o -4 6 2 50.69 50.16 33.40 o -2 6 2 3151.02 3084.78 82.50 o 0 6 2 1055.13 1006.53 57.43 o 2 6 2 7282.80 6972.57 158.19 o 4 6 2 48.53 63.02 41.05 o 6 6 2 4341.35 4119.74 122.01 o 8 6 2 2.77 -30.61 34.27 o 10 6 2 319.40 387.17 56.61 o 12 6 2 1167.35 1228.06 89.26 o 14 6 2 29.68 47.25 93.59 o 16 6 2 338.23 423.15 79.18 o -15 7 2 396.96 503.80 78.78 o -13 7 2 42.85 78.07 76.66 o -11 7 2 136.75 259.10 69.95 o -9 7 2 43.59 45.83 39.97 o -7 7 2 0.37 26.69 39.84 o -5 7 2 929.02 954.74 73.58 o -3 7 2 78.64 82.26 34.80 o -1 7 2 1850.50 1687.74 89.29 o 1 7 2 7.51 59.39 35.82 o 3 7 2 1268.91 1125.79 74.63 o 5 7 2 171.79 236.75 47.96 o 7 7 2 535.94 464.51 62.19 o 9 7 2 217.54 340.64 90.05 o 11 7 2 246.06 317.79 89.05 o 13 7 2 78.18 211.42 54.73 o -10 8 2 69.68 118.10 56.22 o -8 8 2 5.66 16.83 53.02 o -6 8 2 0.70 90.31 58.58 o -4 8 2 2.49 89.86 79.49 o -2 8 2 54.04 -14.15 45.02 o 0 8 2 26.33 49.06 50.58 o 2 8 2 76.42 120.82 43.17 o 4 8 2 50.39 93.73 49.38 o 6 8 2 1.21 40.29 50.61 o 8 8 2 1.31 114.04 87.52 o 10 8 2 13.13 122.55 59.09 o -3 9 2 0.40 125.99 69.90 o -1 9 2 7.45 73.60 67.55 o 1 9 2 0.24 102.42 63.97 o 3 9 2 6.13 112.74 97.37 o -23 1 3 0.96 19.62 55.40 o -21 1 3 2.20 28.84 58.45 o -19 1 3 6.56 18.70 39.42 o -17 1 3 1778.34 1477.08 95.04 o -15 1 3 31.63 32.15 27.33 o -13 1 3 595.01 591.01 40.90 o -11 1 3 6348.37 5821.70 94.40 o -9 1 3 306.19 367.65 24.36 o -7 1 3 1272.60 1267.68 33.20 o -5 1 3 21702.31 21989.60 245.82 o -3 1 3 22669.51 23764.25 240.31 o -1 1 3 45569.50 50187.50 571.77 o 1 1 3 22.60 41.22 10.27 o 3 1 3 1659.21 1935.50 36.48 o 5 1 3 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