#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016376.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_2016376_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.081 _cell_angle_beta 101.121 _cell_angle_gamma 92.681 _cell_length_a 7.5542 _cell_length_b 9.3561 _cell_length_c 17.3608 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file dn3071IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA59m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.64 _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' 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 10.70 6.30 0.17 o 2 0 0 407.33 417.43 5.17 o 3 0 0 136.88 174.46 2.65 o 4 0 0 497.65 573.21 7.15 o 5 0 0 175.00 170.42 2.36 o 6 0 0 1.07 3.19 1.03 o 7 0 0 94.80 93.49 4.39 o 8 0 0 59.36 68.96 2.30 o -8 1 0 93.88 111.33 5.28 o -7 1 0 97.37 89.38 3.07 o -6 1 0 0.79 1.03 0.36 o -5 1 0 274.13 273.11 3.59 o -4 1 0 117.37 137.04 1.89 o -3 1 0 69.04 50.63 0.81 o -2 1 0 2840.40 3088.56 37.34 o -1 1 0 23.79 29.83 0.43 o 0 1 0 0.67 3.32 0.12 o 1 1 0 10506.33 8157.73 201.04 o 2 1 0 201.43 242.24 3.02 o 3 1 0 277.88 272.16 3.45 o 4 1 0 15.11 19.43 0.59 o 5 1 0 61.21 67.16 1.10 o 6 1 0 41.16 44.16 1.05 o 7 1 0 1.91 4.06 1.04 o 8 1 0 23.77 20.76 1.02 o -8 2 0 17.49 18.87 0.96 o -7 2 0 710.55 717.51 12.83 o -6 2 0 3.23 2.08 0.22 o -5 2 0 33.45 40.22 0.76 o -4 2 0 666.44 695.92 8.63 o -3 2 0 271.18 305.05 3.89 o -2 2 0 717.29 737.67 9.02 o -1 2 0 22094.61 17037.15 403.10 o 0 2 0 3494.48 3689.74 44.59 o 1 2 0 411.27 441.42 5.45 o 2 2 0 1108.88 1094.83 13.34 o 3 2 0 256.58 300.87 3.83 o 4 2 0 51.10 45.04 0.76 o 5 2 0 205.24 196.70 3.21 o 6 2 0 113.84 116.66 2.16 o 7 2 0 26.37 33.70 0.98 o 8 2 0 6.52 5.20 0.68 o -8 3 0 0.13 1.19 0.48 o -7 3 0 11.14 9.88 0.55 o -6 3 0 194.15 183.78 3.08 o -5 3 0 410.37 368.55 4.76 o -4 3 0 381.35 389.45 4.96 o -3 3 0 0.60 0.48 0.25 o -2 3 0 1844.65 1716.96 20.83 o -1 3 0 692.72 672.59 8.23 o 0 3 0 149.67 106.29 1.43 o 1 3 0 1835.17 1850.03 22.42 o 2 3 0 1099.44 1189.48 14.49 o 3 3 0 6.35 4.02 0.20 o 4 3 0 15.70 9.51 0.45 o 5 3 0 21.71 21.27 0.72 o 6 3 0 1.85 2.52 0.35 o 7 3 0 1.25 0.92 0.41 o 8 3 0 9.11 13.74 1.02 o -8 4 0 56.78 57.42 2.39 o -7 4 0 81.59 77.02 2.05 o -6 4 0 1.08 3.02 0.39 o -5 4 0 55.05 52.67 1.38 o -4 4 0 21.80 23.10 0.50 o -3 4 0 87.53 99.47 1.43 o -2 4 0 604.92 633.38 7.79 o -1 4 0 702.55 709.31 8.70 o 0 4 0 176.34 148.83 1.96 o 1 4 0 49.26 46.70 0.74 o 2 4 0 16.35 15.98 0.49 o 3 4 0 1098.96 1103.26 13.53 o 4 4 0 29.41 27.42 0.75 o 5 4 0 2.50 0.92 0.34 o 6 4 0 147.84 146.70 3.31 o 7 4 0 8.62 6.31 0.60 o -8 5 0 3.54 5.86 0.65 o -7 5 0 1.99 2.74 0.48 o -6 5 0 383.59 376.77 7.75 o -5 5 0 106.88 101.85 1.92 o -4 5 0 5.04 6.32 0.35 o -3 5 0 3.15 0.62 0.13 o -2 5 0 285.77 306.99 3.94 o -1 5 0 322.71 320.52 4.11 o 0 5 0 277.88 314.27 4.00 o 1 5 0 820.30 813.04 10.02 o 2 5 0 24.99 19.99 0.66 o 3 5 0 2.94 5.71 0.39 o 4 5 0 1033.36 1098.59 15.89 o 5 5 0 66.23 73.78 1.93 o 6 5 0 1.75 0.85 0.36 o 7 5 0 1.96 2.25 0.53 o -7 6 0 4.63 4.85 1.36 o -6 6 0 57.04 61.14 1.74 o -5 6 0 79.28 64.67 1.74 o -4 6 0 15.01 16.69 1.11 o -3 6 0 10.12 5.06 0.32 o -2 6 0 2.15 1.44 0.19 o -1 6 0 227.20 258.35 3.39 o 0 6 0 336.77 334.63 4.32 o 1 6 0 436.35 469.82 5.96 o 2 6 0 159.24 146.42 3.42 o 3 6 0 0.54 0.28 0.22 o 4 6 0 39.77 34.40 0.95 o 5 6 0 130.73 132.19 3.07 o 6 6 0 2.51 3.20 0.53 o -7 7 0 0.04 0.68 0.85 o -6 7 0 25.00 21.54 1.02 o -5 7 0 20.94 20.62 0.94 o -4 7 0 1.13 2.72 0.94 o -3 7 0 117.62 120.42 2.59 o -2 7 0 2.01 1.21 0.18 o -1 7 0 22.36 22.05 0.53 o 0 7 0 329.93 372.69 4.83 o 1 7 0 49.27 46.30 2.07 o 2 7 0 0.55 1.05 0.37 o 3 7 0 490.35 487.81 7.38 o 4 7 0 0.36 0.68 0.41 o 5 7 0 0.72 1.70 0.48 o 6 7 0 13.75 14.40 0.96 o -6 8 0 0.25 -0.17 0.36 o -5 8 0 18.90 21.32 1.02 o -4 8 0 66.98 69.12 1.86 o -3 8 0 17.25 18.23 0.82 o -2 8 0 10.31 10.34 1.45 o -1 8 0 94.70 87.58 1.64 o 0 8 0 6.57 6.20 0.34 o 1 8 0 98.66 86.31 1.78 o 2 8 0 53.49 57.19 1.27 o 3 8 0 3.03 1.79 0.77 o 4 8 0 28.23 28.83 1.26 o 5 8 0 18.92 15.59 0.96 o -5 9 0 34.62 36.32 1.96 o -4 9 0 103.73 99.69 2.47 o -3 9 0 17.86 16.70 0.84 o -2 9 0 4.12 4.96 0.60 o -1 9 0 11.71 9.42 0.65 o 0 9 0 1.57 4.00 0.39 o 1 9 0 24.87 26.38 0.82 o 2 9 0 82.74 88.95 2.29 o 3 9 0 7.12 10.18 0.78 o 4 9 0 8.65 9.15 0.78 o -4 10 0 3.40 4.14 0.77 o -3 10 0 1.24 0.88 0.43 o -2 10 0 2.14 2.18 0.77 o -1 10 0 1.58 1.24 0.41 o 0 10 0 6.98 8.35 0.85 o 1 10 0 6.19 6.13 1.02 o 2 10 0 0.01 0.68 0.68 o -2 -10 1 0.17 0.51 0.68 o -1 -10 1 75.02 84.72 2.23 o 0 -10 1 0.02 0.15 0.41 o 1 -10 1 2.84 2.34 0.41 o 2 -10 1 8.25 8.47 0.65 o 3 -10 1 16.44 19.31 1.02 o 4 -10 1 1.89 2.79 0.53 o -4 -9 1 1.74 2.59 0.53 o -3 -9 1 14.55 20.26 1.02 o -2 -9 1 1.44 1.21 0.41 o -1 -9 1 29.56 29.76 1.96 o 0 -9 1 214.68 222.65 3.61 o 1 -9 1 13.00 10.85 0.65 o 2 -9 1 92.20 96.13 2.35 o 3 -9 1 1.33 2.39 0.48 o 4 -9 1 20.36 19.53 0.96 o 5 -9 1 0.82 0.63 0.41 o -5 -8 1 2.15 2.81 0.60 o -4 -8 1 20.06 25.18 1.14 o -3 -8 1 0.08 0.84 0.32 o -2 -8 1 135.21 134.89 2.42 o -1 -8 1 2.36 2.71 0.36 o 0 -8 1 36.76 37.46 0.79 o 1 -8 1 33.53 27.66 0.82 o 2 -8 1 103.36 85.67 2.30 o 3 -8 1 8.31 8.52 0.57 o 4 -8 1 36.48 35.00 1.26 o 5 -8 1 7.00 5.59 0.53 o 6 -8 1 10.52 12.03 0.78 o -6 -7 1 1.20 1.63 0.68 o -5 -7 1 5.43 5.86 0.65 o -4 -7 1 11.17 8.55 0.65 o -3 -7 1 121.78 127.29 2.33 o -2 -7 1 27.20 26.70 1.31 o -1 -7 1 218.95 220.56 2.98 o 0 -7 1 12.96 13.25 0.44 o 1 -7 1 38.82 39.98 0.76 o 2 -7 1 62.15 55.63 1.14 o 3 -7 1 62.73 67.20 2.39 o 4 -7 1 18.90 17.39 0.78 o 5 -7 1 0.26 0.34 0.36 o 6 -7 1 28.72 32.35 1.96 o 7 -7 1 47.31 49.58 1.62 o -6 -6 1 0.04 0.58 0.68 o -5 -6 1 145.84 140.40 3.19 o -4 -6 1 51.20 44.56 1.11 o -3 -6 1 52.87 52.86 2.42 o -2 -6 1 109.43 102.18 1.55 o -1 -6 1 148.97 142.19 2.00 o 0 -6 1 3.58 1.76 0.20 o 1 -6 1 16.33 10.57 0.47 o 2 -6 1 96.48 77.59 1.55 o 3 -6 1 42.62 45.93 0.82 o 4 -6 1 1.37 0.99 0.28 o 5 -6 1 16.21 16.73 0.78 o 6 -6 1 5.78 4.06 0.53 o 7 -6 1 11.53 11.51 1.45 o -7 -5 1 20.11 25.75 1.14 o -6 -5 1 6.43 7.19 0.94 o -5 -5 1 17.71 15.60 0.82 o -4 -5 1 790.97 750.67 11.01 o -3 -5 1 27.79 24.97 0.72 o -2 -5 1 32.16 30.09 0.59 o -1 -5 1 14.55 12.82 0.37 o 0 -5 1 274.84 328.84 4.17 o 1 -5 1 43.70 50.07 0.81 o 2 -5 1 578.39 647.95 8.02 o 3 -5 1 531.04 515.80 6.47 o 4 -5 1 85.95 98.53 1.74 o 5 -5 1 10.54 12.99 1.36 o 6 -5 1 151.11 176.73 4.51 o 7 -5 1 19.02 17.99 0.90 o 8 -5 1 0.10 0.66 0.43 o -7 -4 1 2.75 1.84 0.41 o -6 -4 1 0.11 0.23 0.30 o -5 -4 1 15.30 11.87 0.59 o -4 -4 1 45.42 31.71 0.85 o -3 -4 1 8.88 8.17 0.39 o -2 -4 1 44.50 43.15 0.74 o -1 -4 1 5.53 17.32 0.36 o 0 -4 1 771.15 773.83 9.47 o 1 -4 1 4.41 2.99 0.17 o 2 -4 1 14.41 32.03 0.55 o 3 -4 1 715.24 687.29 8.49 o 4 -4 1 30.27 36.30 0.67 o 5 -4 1 262.80 252.81 3.97 o 6 -4 1 38.54 36.39 1.10 o 7 -4 1 0.93 1.68 0.41 o 8 -4 1 14.59 16.07 0.90 o -8 -3 1 0.79 1.36 0.68 o -7 -3 1 36.19 29.46 0.91 o -6 -3 1 6.85 10.91 0.59 o -5 -3 1 371.63 361.46 5.54 o -4 -3 1 411.18 385.51 5.80 o -3 -3 1 0.77 1.38 0.18 o -2 -3 1 18.60 18.97 0.49 o -1 -3 1 786.40 789.39 9.64 o 0 -3 1 1072.24 1050.62 12.77 o 1 -3 1 12.50 8.66 0.34 o 2 -3 1 573.83 587.18 7.21 o 3 -3 1 146.64 159.15 2.11 o 4 -3 1 90.74 90.17 1.36 o 5 -3 1 107.46 115.30 2.84 o 6 -3 1 0.50 2.12 0.34 o 7 -3 1 17.88 16.77 0.69 o 8 -3 1 45.04 42.42 2.04 o -8 -2 1 34.01 38.26 1.38 o -7 -2 1 102.22 98.34 1.96 o -6 -2 1 0.11 0.91 0.30 o -5 -2 1 190.26 182.34 2.98 o -4 -2 1 578.39 592.43 7.38 o -3 -2 1 1772.80 1961.36 23.83 o -2 -2 1 3.02 5.39 0.18 o -1 -2 1 605.12 569.98 7.00 o 0 -2 1 212.98 251.29 3.13 o 1 -2 1 26.34 16.43 0.49 o 2 -2 1 64.90 74.70 1.02 o 3 -2 1 0.28 0.17 0.10 o 4 -2 1 11.65 14.02 0.48 o 5 -2 1 200.58 199.61 2.74 o 6 -2 1 10.88 13.47 0.49 o 7 -2 1 10.12 8.44 0.58 o 8 -2 1 0.55 1.53 0.48 o -8 -1 1 1.14 2.26 0.77 o -7 -1 1 22.44 23.72 0.82 o -6 -1 1 4.25 4.29 0.39 o -5 -1 1 171.77 146.90 3.85 o -4 -1 1 219.85 217.91 2.87 o -3 -1 1 112.61 109.84 1.48 o -2 -1 1 469.73 462.16 5.70 o -1 -1 1 12209.93 8772.77 219.10 o 0 -1 1 89.96 83.69 1.06 o 1 -1 1 2446.24 2666.35 32.33 o 2 -1 1 113.53 146.70 2.11 o 3 -1 1 9.68 23.88 0.46 o 4 -1 1 2.01 2.06 0.52 o 5 -1 1 122.45 131.86 1.89 o 6 -1 1 195.81 176.13 2.48 o 7 -1 1 100.52 101.39 1.96 o 8 -1 1 0.12 0.34 0.48 o -8 0 1 0.97 1.87 0.48 o -7 0 1 5.00 5.14 0.55 o -6 0 1 71.80 65.41 1.37 o -5 0 1 136.15 159.12 2.23 o -4 0 1 94.67 91.00 1.34 o -3 0 1 3343.15 3773.26 45.55 o -2 0 1 2893.25 2988.42 36.11 o -1 0 1 5.63 2.16 0.10 o 1 0 1 122.28 114.96 1.49 o 2 0 1 209.14 245.57 3.08 o 3 0 1 649.34 734.41 9.04 o 4 0 1 398.80 371.99 4.72 o 5 0 1 0.04 0.04 0.17 o 6 0 1 599.05 632.17 9.37 o 7 0 1 7.05 6.79 0.45 o 8 0 1 108.89 105.46 3.92 o -8 1 1 37.12 36.03 1.33 o -7 1 1 89.22 84.80 4.17 o -6 1 1 167.32 151.99 3.35 o -5 1 1 521.48 539.99 7.76 o -4 1 1 1396.26 1578.91 19.23 o -3 1 1 4.35 7.58 0.42 o -2 1 1 2908.15 2823.79 34.15 o -1 1 1 201.18 195.01 4.36 o 0 1 1 1069.74 964.01 15.79 o 1 1 1 12.22 19.99 0.34 o 2 1 1 745.40 711.15 8.70 o 3 1 1 1.51 7.31 0.32 o 4 1 1 30.32 41.01 0.74 o 5 1 1 251.36 249.84 3.34 o 6 1 1 102.39 99.81 1.90 o 7 1 1 169.69 191.21 3.24 o 8 1 1 0.09 1.11 0.48 o -8 2 1 2.33 0.94 0.48 o -7 2 1 159.20 155.31 2.75 o -6 2 1 2.18 2.12 0.30 o -5 2 1 56.88 55.76 1.78 o -4 2 1 21.64 20.30 0.45 o -3 2 1 1656.93 1669.56 20.27 o -2 2 1 537.03 509.88 6.30 o -1 2 1 11545.06 9945.65 348.29 o 0 2 1 143.49 158.07 2.00 o 1 2 1 463.44 497.61 6.13 o 2 2 1 1418.65 1457.72 17.70 o 3 2 1 172.42 184.24 2.44 o 4 2 1 222.40 217.83 3.27 o 5 2 1 252.93 267.66 4.19 o 6 2 1 1.14 1.48 0.33 o 7 2 1 32.22 31.86 1.20 o 8 2 1 7.12 6.95 0.72 o -8 3 1 18.53 17.23 0.96 o -7 3 1 22.13 20.95 0.79 o -6 3 1 22.17 21.85 0.72 o -5 3 1 488.11 524.77 7.80 o -4 3 1 204.98 209.38 2.81 o -3 3 1 1929.47 2234.93 27.12 o -2 3 1 108.22 141.35 1.87 o -1 3 1 1175.36 1160.01 14.11 o 0 3 1 98.03 69.58 1.00 o 1 3 1 135.14 106.30 1.43 o 2 3 1 1979.69 2069.96 25.11 o 3 3 1 289.48 309.46 3.97 o 4 3 1 501.27 533.90 13.89 o 5 3 1 705.45 698.25 14.00 o 6 3 1 52.58 61.16 1.74 o 7 3 1 48.20 37.40 1.33 o 8 3 1 3.59 4.37 0.68 o -8 4 1 5.56 6.01 0.65 o -7 4 1 0.13 0.00 0.30 o -6 4 1 3.77 2.90 0.35 o -5 4 1 9.22 6.65 0.44 o -4 4 1 337.59 310.12 7.42 o -3 4 1 15.73 35.35 0.66 o -2 4 1 1662.20 1839.12 22.34 o -1 4 1 6.31 4.28 0.59 o 0 4 1 465.62 401.64 5.04 o 1 4 1 89.24 108.70 1.49 o 2 4 1 392.78 455.21 5.72 o 3 4 1 686.13 700.28 8.68 o 4 4 1 29.22 24.68 0.97 o 5 4 1 48.29 41.42 2.13 o 6 4 1 17.83 28.12 1.08 o 7 4 1 2.37 3.92 0.60 o -8 5 1 7.10 8.36 0.77 o -7 5 1 50.13 52.99 1.62 o -6 5 1 95.44 105.27 2.47 o -5 5 1 895.65 922.19 13.37 o -4 5 1 13.45 14.31 0.60 o -3 5 1 479.70 480.92 6.06 o -2 5 1 157.91 170.59 2.28 o -1 5 1 32.26 16.70 0.54 o 0 5 1 282.56 263.56 3.41 o 1 5 1 0.11 1.16 0.18 o 2 5 1 260.71 274.33 4.21 o 3 5 1 5.29 3.81 0.30 o 4 5 1 258.96 215.86 3.54 o 5 5 1 4.29 3.93 0.60 o 6 5 1 0.88 2.07 0.48 o 7 5 1 0.00 0.09 0.43 o -7 6 1 0.15 0.32 0.77 o -6 6 1 6.36 5.28 0.53 o -5 6 1 68.21 69.25 1.80 o -4 6 1 61.56 54.21 1.41 o -3 6 1 8.50 13.79 0.47 o -2 6 1 307.10 290.30 3.79 o -1 6 1 410.33 437.80 5.56 o 0 6 1 65.48 71.02 1.15 o 1 6 1 279.81 292.34 3.83 o 2 6 1 250.31 242.44 3.37 o 3 6 1 22.59 19.77 0.67 o 4 6 1 2.92 2.10 0.51 o 5 6 1 22.87 16.85 0.90 o 6 6 1 0.44 1.18 0.94 o -7 7 1 13.62 15.61 1.19 o -6 7 1 136.60 151.92 3.37 o -5 7 1 4.26 2.75 0.43 o -4 7 1 5.23 4.32 0.51 o -3 7 1 1.00 3.06 1.00 o -2 7 1 3.00 2.00 0.22 o -1 7 1 29.86 23.18 0.57 o 0 7 1 16.96 13.14 0.49 o 1 7 1 228.78 228.79 3.11 o 2 7 1 4.38 2.95 0.47 o 3 7 1 37.78 34.18 1.20 o 4 7 1 53.00 37.06 1.33 o 5 7 1 8.32 9.52 0.78 o -6 8 1 39.11 34.70 1.31 o -5 8 1 71.51 72.55 1.99 o -4 8 1 14.66 14.21 0.78 o -3 8 1 14.27 9.30 0.65 o -2 8 1 137.41 134.10 3.83 o -1 8 1 0.79 0.55 0.22 o 0 8 1 2.89 4.12 0.50 o 1 8 1 7.89 9.64 0.52 o 2 8 1 7.73 6.47 0.60 o 3 8 1 24.86 23.35 1.45 o 4 8 1 2.56 1.05 0.41 o 5 8 1 0.15 -0.34 0.41 o -5 9 1 1.56 1.21 0.44 o -4 9 1 1.04 1.48 0.41 o -3 9 1 3.03 1.27 0.41 o -2 9 1 7.48 9.30 0.65 o -1 9 1 17.27 15.53 0.78 o 0 9 1 25.84 33.06 0.95 o 1 9 1 11.85 10.57 0.65 o 2 9 1 22.53 23.95 1.02 o 3 9 1 12.42 11.17 0.78 o -3 10 1 0.82 1.91 0.94 o -2 10 1 14.75 17.91 0.90 o -1 10 1 8.01 8.66 0.65 o 1 10 1 7.65 12.27 1.19 o 2 10 1 13.26 13.15 0.90 o -3 -10 2 3.79 2.90 0.85 o -2 -10 2 0.79 0.29 0.41 o -1 -10 2 1.18 1.22 0.60 o 0 -10 2 15.41 15.65 0.78 o 1 -10 2 3.72 4.29 0.60 o 2 -10 2 45.62 52.08 1.62 o 3 -10 2 5.82 6.30 0.65 o 4 -10 2 20.74 23.05 1.08 o -4 -9 2 4.92 6.30 0.65 o -3 -9 2 25.59 28.42 0.91 o -2 -9 2 32.44 37.20 1.26 o -1 -9 2 20.75 15.92 0.78 o 0 -9 2 12.89 14.45 0.65 o 1 -9 2 23.38 19.76 0.76 o 2 -9 2 57.01 54.29 1.55 o 3 -9 2 82.13 90.11 2.23 o 4 -9 2 1.66 1.22 0.41 o 5 -9 2 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