#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/14/2201437.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_2201437_Fobs loop_ _publ_author_name 'Sethuraman, Velusamy' 'Thomas Muthiah, Packianathan' _publ_section_title ; Hydrogen-bonded supramolecular ribbons in the antifolate drug pyrimethamine ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o817 _journal_page_last o818 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.059 _cell_angle_beta 89.440 _cell_angle_gamma 82.372 _cell_length_a 9.5854 _cell_length_b 10.8061 _cell_length_c 12.4843 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8317 _[local]_cod_data_source_file cv6122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PM /93 RUN1 pm p -1 z=2 date : 09-02-02' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.45 _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 0 199.76 218.20 0.79 o 2 0 0 41801.12 15171.43 19.35 o 3 0 0 1340.52 1433.64 3.71 o 4 0 0 1430.73 1430.02 4.52 o 5 0 0 2798.29 3237.29 8.14 o 6 0 0 379.96 381.36 2.95 o 7 0 0 615.29 612.80 4.30 o 8 0 0 2.08 3.73 0.42 o 9 0 0 47.13 36.99 1.14 o 10 0 0 0.40 0.68 0.49 o 11 0 0 1.14 0.12 0.30 o -11 1 0 6.47 3.99 0.37 o -10 1 0 5.96 8.82 0.44 o -9 1 0 8.26 7.00 0.45 o -8 1 0 10.26 17.14 0.56 o -7 1 0 5.61 12.37 0.43 o -6 1 0 35.54 34.66 0.98 o -5 1 0 3.14 6.00 0.27 o -4 1 0 95.37 91.92 1.15 o -3 1 0 55.81 57.72 0.75 o -2 1 0 4894.45 4662.64 7.36 o -1 1 0 1.15 1.79 0.07 o 0 1 0 215.64 203.15 5.18 o 1 1 0 525.63 474.47 1.32 o 2 1 0 3815.89 2754.15 4.94 o 3 1 0 13.74 8.44 0.25 o 4 1 0 1208.25 1140.68 4.00 o 5 1 0 307.45 305.82 2.27 o 6 1 0 312.29 307.11 2.64 o 7 1 0 9.63 7.41 0.39 o 8 1 0 13.09 15.83 0.54 o 9 1 0 19.68 19.86 0.63 o 10 1 0 7.49 7.25 0.47 o 11 1 0 0.00 0.02 0.16 o -11 2 0 0.36 -0.10 0.24 o -10 2 0 0.40 -0.15 0.33 o -9 2 0 5.39 5.39 0.42 o -8 2 0 41.15 42.43 1.16 o -7 2 0 5.80 7.14 0.40 o -6 2 0 4.36 7.77 0.36 o -5 2 0 248.15 200.86 2.01 o -4 2 0 565.98 556.95 2.90 o -3 2 0 377.61 310.06 1.92 o -2 2 0 8.36 9.46 0.29 o -1 2 0 5468.33 4887.48 7.35 o 0 2 0 2379.05 3023.31 144.73 o 1 2 0 2450.49 2558.43 4.50 o 2 2 0 5023.15 3491.03 6.31 o 3 2 0 19.91 25.08 0.51 o 4 2 0 707.43 611.49 2.96 o 5 2 0 92.20 100.81 1.33 o 6 2 0 111.50 95.09 1.54 o 7 2 0 1.59 1.14 0.49 o 8 2 0 2.15 4.15 0.42 o 9 2 0 3.21 4.71 0.42 o 10 2 0 2.97 4.42 0.43 o 11 2 0 1.67 -0.92 0.92 o -10 3 0 10.00 11.20 0.44 o -9 3 0 0.62 0.39 0.45 o -8 3 0 0.89 0.33 0.44 o -7 3 0 0.58 1.77 0.52 o -6 3 0 0.08 1.66 0.53 o -5 3 0 7.03 13.36 0.40 o -4 3 0 354.75 330.62 2.44 o -3 3 0 692.76 597.84 2.92 o -2 3 0 4.18 1.28 0.13 o -1 3 0 540.94 471.44 2.12 o 0 3 0 11152.88 11091.91 1327.67 o 1 3 0 1182.90 1309.67 3.54 o 2 3 0 982.44 1036.15 3.23 o 3 3 0 1232.77 1158.78 3.89 o 4 3 0 697.85 607.49 3.04 o 5 3 0 0.78 0.22 0.27 o 6 3 0 50.05 50.02 1.15 o 7 3 0 176.20 188.98 2.47 o 8 3 0 12.18 23.23 0.74 o 9 3 0 16.40 16.71 0.59 o 10 3 0 12.14 12.73 0.55 o 11 3 0 0.91 1.45 0.43 o -10 4 0 0.62 0.37 0.34 o -9 4 0 3.32 1.66 0.43 o -8 4 0 55.80 52.48 1.45 o -7 4 0 1.23 1.06 0.53 o -6 4 0 623.54 628.14 4.46 o -5 4 0 375.81 325.71 2.96 o -4 4 0 488.47 437.69 3.09 o -3 4 0 254.02 219.75 1.92 o -2 4 0 62.12 50.00 0.88 o -1 4 0 255.59 209.78 1.69 o 0 4 0 8.19 9.41 0.20 o 1 4 0 21.15 16.16 0.46 o 2 4 0 47.01 47.97 0.77 o 3 4 0 38.47 34.06 0.72 o 4 4 0 8.35 8.65 0.49 o 5 4 0 585.61 548.63 3.47 o 6 4 0 35.03 35.08 0.93 o 7 4 0 234.63 221.22 2.74 o 8 4 0 107.87 109.62 2.10 o 9 4 0 0.67 1.44 0.59 o 10 4 0 0.07 -0.11 0.30 o 11 4 0 3.79 3.40 0.38 o -9 5 0 0.09 -0.36 0.36 o -8 5 0 5.76 4.55 0.41 o -7 5 0 21.36 22.77 0.69 o -6 5 0 8.43 7.02 0.46 o -5 5 0 114.17 120.40 1.92 o -4 5 0 227.29 215.65 2.33 o -3 5 0 38.80 31.95 0.87 o -2 5 0 189.89 191.92 1.90 o -1 5 0 411.10 418.15 2.75 o 0 5 0 587.24 600.03 16.77 o 1 5 0 490.98 524.93 2.80 o 2 5 0 947.04 963.09 4.01 o 3 5 0 156.62 155.09 1.65 o 4 5 0 2.69 4.05 0.24 o 5 5 0 77.95 75.13 1.40 o 6 5 0 63.27 58.92 1.41 o 7 5 0 7.43 9.56 0.45 o 8 5 0 73.89 81.24 1.88 o 9 5 0 13.06 14.48 0.57 o 10 5 0 7.80 7.90 0.45 o 11 5 0 4.99 3.34 0.33 o -9 6 0 1.58 1.62 0.28 o -8 6 0 1.09 0.79 0.44 o -7 6 0 25.35 26.88 0.79 o -6 6 0 85.82 91.68 1.88 o -5 6 0 27.45 28.07 0.83 o -4 6 0 150.69 150.87 2.15 o -3 6 0 11.99 15.27 0.45 o -2 6 0 103.01 117.62 1.71 o -1 6 0 380.58 411.38 3.07 o 0 6 0 1465.57 1621.85 35.89 o 1 6 0 376.20 379.82 2.78 o 2 6 0 1171.54 1244.67 5.20 o 3 6 0 20.38 18.97 0.58 o 4 6 0 7.06 14.36 0.47 o 5 6 0 128.49 123.36 1.95 o 6 6 0 123.16 144.85 2.26 o 7 6 0 406.95 428.43 4.01 o 8 6 0 0.70 1.60 0.41 o 9 6 0 47.10 46.34 1.19 o 10 6 0 1.07 1.49 0.49 o -8 7 0 3.03 2.19 0.31 o -7 7 0 0.20 0.48 0.47 o -6 7 0 176.14 191.01 2.72 o -5 7 0 92.28 86.33 1.82 o -4 7 0 97.41 86.75 1.83 o -3 7 0 103.07 103.51 1.87 o -2 7 0 54.08 58.23 1.40 o -1 7 0 74.30 91.00 1.63 o 0 7 0 12.55 10.93 0.57 o 1 7 0 161.18 152.48 1.96 o 2 7 0 31.78 28.21 0.79 o 3 7 0 1.07 3.04 0.30 o 4 7 0 76.11 81.68 1.62 o 5 7 0 107.80 105.40 1.93 o 6 7 0 13.63 11.04 0.55 o 7 7 0 7.05 7.97 0.53 o 8 7 0 44.58 55.51 1.55 o 9 7 0 4.63 4.53 0.42 o 10 7 0 0.13 -0.07 0.23 o -7 8 0 5.37 5.76 0.42 o -6 8 0 161.21 167.82 2.38 o -5 8 0 8.55 9.26 0.52 o -4 8 0 82.96 84.70 1.84 o -3 8 0 41.26 52.73 1.51 o -2 8 0 10.90 15.56 0.55 o -1 8 0 180.91 183.99 2.55 o 0 8 0 61.62 55.21 1.00 o 1 8 0 7.39 17.48 0.52 o 2 8 0 3.17 12.44 0.46 o 3 8 0 201.90 201.13 2.61 o 4 8 0 0.05 0.43 0.49 o 5 8 0 47.21 45.24 1.20 o 6 8 0 42.57 44.71 1.22 o 7 8 0 3.57 4.16 0.44 o 8 8 0 101.82 106.24 1.93 o 9 8 0 7.63 6.89 0.43 o -7 9 0 28.75 33.56 0.89 o -6 9 0 60.88 63.42 1.39 o -5 9 0 60.36 63.26 1.52 o -4 9 0 48.26 56.60 1.54 o -3 9 0 65.59 61.81 1.61 o -2 9 0 69.87 74.82 1.84 o -1 9 0 207.30 220.82 2.93 o 0 9 0 337.14 360.64 8.16 o 1 9 0 303.17 338.22 3.47 o 2 9 0 333.86 350.65 3.62 o 3 9 0 252.15 260.33 3.11 o 4 9 0 205.60 224.61 2.95 o 5 9 0 45.54 46.00 1.27 o 6 9 0 94.72 92.30 1.92 o 7 9 0 3.96 7.82 0.50 o 8 9 0 111.69 107.59 1.81 o 9 9 0 0.01 0.76 0.40 o -3 10 0 2.45 4.54 0.46 o -2 10 0 98.26 112.62 2.08 o -1 10 0 1.54 3.48 0.44 o 0 10 0 66.45 66.87 1.18 o 1 10 0 40.15 44.16 1.27 o 2 10 0 24.09 24.21 0.69 o 3 10 0 7.94 6.72 0.50 o 4 10 0 120.65 128.61 2.23 o 5 10 0 67.97 71.65 1.69 o 6 10 0 47.17 55.51 1.43 o 7 10 0 0.43 0.19 0.40 o 8 10 0 32.75 27.78 0.78 o -3 11 0 6.10 4.82 0.38 o -2 11 0 4.97 7.70 0.46 o -1 11 0 6.08 7.50 0.48 o 0 11 0 19.90 21.43 0.46 o 1 11 0 20.35 20.61 0.62 o 2 11 0 68.85 75.45 1.66 o 3 11 0 0.01 1.24 0.55 o 4 11 0 17.65 22.88 0.69 o 5 11 0 10.96 10.49 0.50 o 6 11 0 0.19 0.76 0.40 o 7 11 0 9.91 9.56 0.43 o -1 12 0 14.32 14.87 0.49 o 0 12 0 10.04 12.10 0.33 o 1 12 0 38.79 43.89 1.18 o 2 12 0 18.01 20.76 0.68 o 3 12 0 30.42 36.59 1.03 o 4 12 0 18.36 21.87 0.64 o 5 12 0 0.21 0.76 0.37 o -4 -12 1 0.37 1.24 0.42 o -3 -12 1 7.86 9.69 0.46 o -2 -12 1 2.03 1.70 0.50 o -1 -12 1 1.76 1.50 0.47 o 0 -12 1 3.12 3.15 0.26 o 1 -12 1 1.00 1.64 0.34 o -6 -11 1 21.25 16.04 0.53 o -5 -11 1 2.88 3.51 0.37 o -4 -11 1 21.71 19.61 0.60 o -3 -11 1 35.47 34.64 1.03 o -2 -11 1 0.49 0.83 0.56 o -1 -11 1 68.38 74.26 1.61 o 0 -11 1 5.71 3.52 0.30 o 1 -11 1 19.16 21.03 0.64 o 2 -11 1 1.73 0.89 0.47 o 3 -11 1 8.90 9.64 0.46 o -8 -10 1 48.66 45.41 1.03 o -7 -10 1 22.93 25.59 0.75 o -6 -10 1 64.23 65.73 1.52 o -5 -10 1 19.00 15.92 0.59 o -4 -10 1 95.22 99.74 2.00 o -3 -10 1 2.62 -0.43 0.43 o -2 -10 1 148.56 160.91 2.49 o -1 -10 1 21.69 24.19 0.71 o 0 -10 1 59.90 71.58 1.21 o 1 -10 1 32.83 36.16 1.13 o 2 -10 1 6.70 4.79 0.47 o 3 -10 1 83.25 85.71 1.82 o 4 -10 1 71.81 73.31 1.57 o 5 -10 1 63.42 71.78 1.37 o -9 -9 1 0.14 -0.13 0.27 o -8 -9 1 122.24 127.75 1.93 o -7 -9 1 11.39 17.87 0.68 o -6 -9 1 200.40 198.80 2.77 o -5 -9 1 66.17 70.72 1.79 o -4 -9 1 68.49 67.03 1.71 o -3 -9 1 12.83 10.94 0.55 o -2 -9 1 7.02 8.33 0.49 o -1 -9 1 5.95 7.47 0.51 o 0 -9 1 16.80 18.23 0.89 o 1 -9 1 73.47 62.33 1.68 o 2 -9 1 349.83 385.81 3.88 o 3 -9 1 242.04 244.26 3.08 o 4 -9 1 284.98 336.28 3.54 o 5 -9 1 143.83 160.21 2.32 o 6 -9 1 43.58 43.84 1.16 o -9 -8 1 4.02 5.68 0.40 o -8 -8 1 65.64 66.74 1.60 o -7 -8 1 162.58 173.03 2.64 o -6 -8 1 314.71 349.43 3.77 o -5 -8 1 267.33 222.13 3.32 o -4 -8 1 545.02 542.86 4.44 o -3 -8 1 143.23 143.70 2.25 o -2 -8 1 254.97 253.18 2.94 o -1 -8 1 289.40 293.60 3.09 o 0 -8 1 50.43 56.64 1.49 o 1 -8 1 427.96 426.45 3.92 o 2 -8 1 201.44 205.73 2.82 o 3 -8 1 199.50 206.94 2.83 o 4 -8 1 57.21 62.29 1.68 o 5 -8 1 37.24 46.00 1.21 o 6 -8 1 28.72 27.13 0.84 o 7 -8 1 0.55 1.68 0.47 o -10 -7 1 0.77 0.65 0.38 o -9 -7 1 1.33 1.62 0.37 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o -10 -5 1 17.08 17.45 0.57 o -9 -5 1 1.30 2.13 0.38 o -8 -5 1 48.38 51.08 1.34 o -7 -5 1 66.19 71.37 1.69 o -6 -5 1 45.61 51.13 1.31 o -5 -5 1 300.91 265.56 2.66 o -4 -5 1 318.01 291.66 2.58 o -3 -5 1 664.34 650.49 3.58 o -2 -5 1 223.95 192.19 1.85 o -1 -5 1 2598.54 3021.08 7.85 o 0 -5 1 1974.72 2253.56 31.35 o 1 -5 1 130.53 101.32 1.42 o 2 -5 1 316.44 303.74 2.48 o 3 -5 1 311.59 286.49 2.55 o 4 -5 1 90.95 91.32 1.59 o 5 -5 1 65.69 68.19 1.51 o 6 -5 1 8.66 6.41 0.44 o 7 -5 1 33.40 36.45 1.10 o 8 -5 1 9.97 11.62 0.49 o 9 -5 1 0.00 0.49 0.38 o -11 -4 1 6.27 6.76 0.41 o -10 -4 1 0.02 0.87 0.44 o -9 -4 1 22.47 24.69 0.68 o -8 -4 1 8.73 8.69 0.49 o -7 -4 1 17.90 17.10 0.53 o -6 -4 1 74.56 72.84 1.49 o -5 -4 1 44.64 44.88 1.06 o -4 -4 1 103.69 98.95 1.40 o -3 -4 1 584.56 578.59 3.06 o -2 -4 1 32.10 38.80 0.74 o -1 -4 1 12.67 12.63 0.39 o 0 -4 1 229.03 235.58 1.39 o 1 -4 1 201.27 186.10 1.64 o 2 -4 1 246.04 227.88 1.89 o 3 -4 1 41.95 33.78 0.82 o 4 -4 1 42.16 35.34 0.91 o 5 -4 1 7.10 9.03 0.37 o 6 -4 1 82.10 81.03 1.65 o 7 -4 1 28.05 31.72 0.93 o 8 -4 1 3.05 2.83 0.39 o 9 -4 1 37.36 40.16 1.19 o 10 -4 1 0.43 0.16 0.30 o -11 -3 1 1.86 1.12 0.46 o -10 -3 1 17.53 20.45 0.64 o -9 -3 1 30.42 32.20 0.94 o -8 -3 1 3.73 2.58 0.39 o -7 -3 1 56.73 55.24 1.39 o -6 -3 1 97.77 95.98 1.59 o -5 -3 1 318.97 300.71 2.47 o -4 -3 1 103.83 78.77 1.14 o -3 -3 1 88.04 79.72 0.99 o -2 -3 1 782.68 850.46 3.01 o -1 -3 1 13378.68 11049.62 15.10 o 0 -3 1 1255.89 1393.94 7.30 o 1 -3 1 4944.83 6037.09 9.62 o 2 -3 1 319.62 308.18 1.91 o 3 -3 1 811.31 779.00 3.47 o 4 -3 1 22.76 19.54 0.56 o 5 -3 1 134.34 125.80 1.73 o 6 -3 1 4.12 2.79 0.33 o 7 -3 1 7.45 5.35 0.38 o 8 -3 1 39.69 44.33 1.19 o 9 -3 1 0.16 0.35 0.45 o 10 -3 1 12.59 17.32 0.51 o -11 -2 1 3.50 4.68 0.36 o -10 -2 1 0.69 0.72 0.50 o -9 -2 1 0.29 2.38 0.36 o -8 -2 1 15.54 17.75 0.59 o -7 -2 1 19.15 17.85 0.52 o -6 -2 1 3.78 2.91 0.29 o -5 -2 1 833.03 837.51 4.09 o -4 -2 1 947.80 826.73 3.47 o -3 -2 1 409.15 382.93 2.06 o -2 -2 1 4753.30 3606.77 6.93 o -1 -2 1 8202.23 5849.46 9.14 o 0 -2 1 4355.05 4845.16 16.32 o 1 -2 1 3218.32 3503.03 5.92 o 2 -2 1 2514.44 2889.08 5.86 o 3 -2 1 1900.78 1936.53 5.18 o 4 -2 1 84.93 89.84 1.21 o 5 -2 1 6.08 5.38 0.28 o 6 -2 1 9.48 9.61 0.37 o 7 -2 1 58.04 59.37 1.44 o 8 -2 1 3.31 6.31 0.43 o 9 -2 1 35.85 37.43 1.09 o 10 -2 1 0.01 -0.42 0.42 o -11 -1 1 4.11 4.18 0.36 o -10 -1 1 0.19 0.18 0.36 o -9 -1 1 1.37 1.90 0.59 o -8 -1 1 1.87 0.96 0.57 o -7 -1 1 7.07 35.63 0.96 o -6 -1 1 142.57 142.76 1.84 o -5 -1 1 1282.58 1313.00 5.06 o -4 -1 1 1359.97 1484.02 4.58 o -3 -1 1 5240.93 4970.89 8.46 o -2 -1 1 4224.55 3379.34 5.81 o -1 -1 1 898.55 956.51 2.22 o 0 -1 1 6847.89 4699.68 223.91 o 1 -1 1 537.86 523.31 1.67 o 2 -1 1 2917.34 3222.13 5.58 o 3 -1 1 926.70 853.36 3.04 o 4 -1 1 814.48 843.76 3.49 o 5 -1 1 170.85 177.25 1.83 o 6 -1 1 6.83 8.44 0.36 o 7 -1 1 13.73 16.35 0.50 o 8 -1 1 61.02 61.88 1.54 o 9 -1 1 0.93 1.98 0.58 o 10 -1 1 0.57 -0.10 0.31 o 11 -1 1 0.63 0.33 0.34 o -11 0 1 27.20 31.21 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