#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014409.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_2014409_Fobs loop_ _publ_author_name 'Hemamalini, Madhukar' 'Muthiah, Packianathan Thomas' 'Lynch, Daniel E.' _publ_section_title ; Hydrogen-bonding patterns in trimethoprim picolinate and 2-amino-4,6-dimethylpyrimidinium picolinate hemihydrate ; _journal_coeditor_code SQ1233 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o107 _journal_page_last o110 _journal_volume 62 _journal_year 2006 _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 102.740 _cell_angle_gamma 90.000 _cell_length_a 15.7666 _cell_length_b 8.7980 _cell_length_c 18.5038 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file sq1233IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04src1011 c2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.07 _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 4 0 0 5413.80 5492.79 69.51 o 6 0 0 5165.89 4873.68 66.59 o 8 0 0 6221.12 6816.60 111.81 o 10 0 0 31.09 11.29 2.65 o 12 0 0 33.39 24.25 3.57 o 14 0 0 1790.30 1728.87 41.58 o 16 0 0 3524.41 3493.56 99.51 o 18 0 0 249.75 243.66 19.77 o 3 1 0 5964.24 6546.44 62.72 o 5 1 0 439.29 378.72 4.03 o 7 1 0 253.75 286.33 4.13 o 9 1 0 5515.81 6510.34 79.42 o 11 1 0 25.21 26.41 2.59 o 13 1 0 62.93 51.55 3.07 o 15 1 0 478.54 510.75 9.94 o 17 1 0 52.65 44.56 4.39 o 0 2 0 40.70 129.25 2.44 o 2 2 0 10983.13 12668.25 161.71 o 4 2 0 63.37 24.14 1.57 o 6 2 0 2350.18 2305.16 25.86 o 8 2 0 5049.00 5685.42 56.08 o 10 2 0 76.69 81.52 2.62 o 12 2 0 124.20 83.58 3.24 o 14 2 0 10.35 15.84 2.94 o 16 2 0 119.10 108.69 4.89 o 18 2 0 0.13 -5.29 5.19 o 1 3 0 8.68 2.19 0.67 o 3 3 0 33.87 73.81 1.10 o 5 3 0 487.54 473.97 5.40 o 7 3 0 102.92 76.45 2.28 o 9 3 0 3679.84 3716.71 36.58 o 11 3 0 459.32 448.97 7.01 o 13 3 0 444.76 486.16 9.23 o 15 3 0 561.90 486.36 10.56 o 17 3 0 8.22 12.74 5.75 o 0 4 0 148.17 165.34 3.12 o 2 4 0 184.54 188.13 2.99 o 4 4 0 37.78 40.20 1.39 o 6 4 0 494.60 466.89 6.59 o 8 4 0 380.93 332.67 6.11 o 10 4 0 21.69 15.26 2.18 o 12 4 0 594.21 633.91 12.00 o 14 4 0 433.06 429.64 9.81 o 16 4 0 96.94 120.82 8.27 o 1 5 0 555.00 555.18 7.02 o 3 5 0 5949.22 6197.32 58.85 o 5 5 0 2740.74 2988.63 36.62 o 7 5 0 140.67 136.17 3.35 o 9 5 0 51.42 47.91 2.53 o 11 5 0 5714.68 6536.31 104.61 o 13 5 0 2481.19 2781.21 54.55 o 15 5 0 12.30 6.93 5.54 o 0 6 0 86.73 65.95 1.76 o 2 6 0 1862.05 1854.62 21.09 o 4 6 0 412.84 403.98 6.22 o 6 6 0 390.95 356.24 10.10 o 8 6 0 2688.63 2882.41 42.27 o 10 6 0 2996.14 3265.52 45.97 o 12 6 0 218.44 210.04 8.01 o 14 6 0 863.61 941.00 28.39 o 1 7 0 116.36 138.07 2.97 o 3 7 0 294.58 301.41 5.60 o 5 7 0 369.61 351.34 7.14 o 7 7 0 5.24 4.59 2.71 o 9 7 0 142.51 158.65 4.12 o 11 7 0 893.42 941.21 26.15 o 13 7 0 306.60 331.02 13.98 o 0 8 0 621.65 642.05 23.35 o 2 8 0 1.00 0.22 2.06 o 4 8 0 9.10 13.10 2.48 o 6 8 0 76.99 58.33 3.99 o 8 8 0 862.91 856.57 23.15 o 10 8 0 534.52 554.85 24.17 o 12 8 0 31.46 30.33 11.76 o 1 9 0 0.20 -1.00 4.51 o 3 9 0 0.59 2.07 1.84 o 5 9 0 3.19 3.62 1.96 o 7 9 0 190.16 163.23 7.87 o 9 9 0 216.20 236.18 15.12 o 0 10 0 874.42 950.10 40.81 o 2 10 0 116.42 108.28 8.01 o 4 10 0 332.57 316.16 12.65 o 6 10 0 32.49 15.21 16.01 o -19 1 1 40.46 28.54 9.55 o -17 1 1 255.05 182.13 6.62 o -15 1 1 137.18 96.43 4.53 o -13 1 1 275.35 275.37 6.02 o -11 1 1 198.08 187.79 4.08 o -9 1 1 1612.30 1725.37 16.97 o -7 1 1 794.76 692.59 6.99 o -5 1 1 4181.76 4282.34 37.45 o -3 1 1 546.87 378.26 4.43 o 3 1 1 5705.86 5933.36 58.89 o 5 1 1 212.23 140.84 2.01 o 7 1 1 7200.75 8490.73 78.61 o 9 1 1 0.03 1.51 1.65 o 11 1 1 40.26 51.37 2.82 o 13 1 1 320.23 288.68 5.93 o 15 1 1 707.38 667.47 13.45 o 17 1 1 32.51 21.71 4.42 o -18 2 1 0.00 4.15 6.08 o -16 2 1 80.81 70.71 4.54 o -14 2 1 23.93 19.59 3.10 o -12 2 1 57.29 55.51 2.76 o -10 2 1 899.34 890.74 9.22 o -8 2 1 2577.98 2960.74 25.71 o -6 2 1 4716.93 4711.59 44.81 o -4 2 1 333.16 341.01 3.90 o 0 2 1 158.15 154.95 1.54 o 2 2 1 12245.34 14462.09 193.68 o 4 2 1 785.56 770.33 7.58 o 6 2 1 474.89 488.79 6.21 o 8 2 1 1286.54 1253.19 13.23 o 10 2 1 1499.79 1669.39 17.67 o 12 2 1 130.62 110.09 4.12 o 14 2 1 1836.43 1852.13 31.95 o 16 2 1 124.93 120.58 5.40 o 18 2 1 5.69 6.67 6.20 o -17 3 1 48.11 66.00 6.80 o -15 3 1 363.78 338.01 8.13 o -13 3 1 186.06 177.29 4.83 o -11 3 1 69.13 81.29 2.78 o -9 3 1 2382.37 2170.56 22.00 o -7 3 1 19.47 31.89 2.06 o -5 3 1 729.31 639.47 6.63 o -3 3 1 5065.61 5019.67 39.04 o -1 3 1 244.27 212.29 2.34 o 1 3 1 14.43 35.38 1.25 o 3 3 1 5657.62 5792.03 62.43 o 5 3 1 808.12 841.06 8.80 o 7 3 1 2616.58 2692.33 21.97 o 9 3 1 12.34 23.77 1.59 o 11 3 1 2706.73 2841.70 33.55 o 13 3 1 466.85 448.23 8.48 o 15 3 1 13.38 2.61 2.57 o 17 3 1 249.05 239.65 11.58 o -16 4 1 186.87 160.74 9.74 o -14 4 1 38.70 26.77 4.06 o -12 4 1 14.93 15.69 2.91 o -10 4 1 2068.83 2097.04 26.15 o -8 4 1 78.97 75.87 2.66 o -6 4 1 225.51 212.95 4.75 o -4 4 1 791.06 872.62 7.71 o -2 4 1 6454.95 6753.23 58.01 o 0 4 1 113.33 132.06 1.75 o 2 4 1 5305.42 5556.46 70.01 o 4 4 1 1548.46 1663.58 13.68 o 6 4 1 3313.86 3380.44 30.66 o 8 4 1 29.23 22.01 1.94 o 10 4 1 791.86 766.02 10.98 o 12 4 1 2067.15 2189.84 34.38 o 14 4 1 593.41 550.31 13.28 o 16 4 1 141.02 130.00 9.08 o -17 5 1 188.13 171.78 12.50 o -15 5 1 61.96 66.46 6.27 o -13 5 1 1297.47 1411.45 27.13 o -11 5 1 636.62 634.78 11.33 o -9 5 1 1594.18 1694.03 20.67 o -7 5 1 94.57 86.92 2.35 o -5 5 1 1628.97 1711.59 17.90 o -3 5 1 875.42 821.86 9.02 o -1 5 1 4171.21 4111.75 41.38 o 1 5 1 128.31 141.47 2.48 o 3 5 1 1019.85 946.73 12.66 o 5 5 1 550.16 543.91 6.15 o 7 5 1 44.66 38.63 2.83 o 9 5 1 243.07 248.23 6.26 o 11 5 1 185.30 181.88 4.76 o 13 5 1 2004.73 2150.27 46.99 o 15 5 1 156.16 176.96 8.78 o -14 6 1 429.94 450.07 15.08 o -12 6 1 2735.39 2927.71 57.39 o -10 6 1 2.17 0.44 3.00 o -8 6 1 672.35 730.06 12.12 o -6 6 1 573.82 602.67 10.24 o -4 6 1 239.07 277.21 4.60 o -2 6 1 1268.04 1186.45 14.16 o 0 6 1 16.95 17.21 1.25 o 2 6 1 2542.12 2716.21 36.70 o 4 6 1 45.94 47.76 2.02 o 6 6 1 7.39 6.23 2.45 o 8 6 1 10.71 11.03 1.87 o 10 6 1 105.45 103.54 4.06 o 12 6 1 90.53 96.73 5.64 o 14 6 1 116.56 91.19 6.00 o -13 7 1 22.78 21.60 8.06 o -11 7 1 1082.15 1130.40 34.68 o -9 7 1 413.61 408.39 9.42 o -7 7 1 87.19 67.98 3.94 o -5 7 1 81.47 65.95 2.49 o -3 7 1 4833.80 5284.10 73.12 o -1 7 1 192.79 211.76 4.52 o 1 7 1 72.87 101.64 4.18 o 3 7 1 622.95 618.17 11.59 o 5 7 1 873.95 917.12 13.36 o 7 7 1 225.25 225.56 7.04 o 9 7 1 98.58 100.22 4.31 o 11 7 1 55.65 50.62 3.83 o 13 7 1 576.02 649.87 23.37 o -12 8 1 636.64 668.97 36.01 o -10 8 1 390.09 411.76 16.68 o -8 8 1 0.04 1.36 5.95 o -6 8 1 63.69 57.61 4.29 o -4 8 1 3.73 5.35 1.91 o -2 8 1 58.22 67.38 3.30 o 0 8 1 818.38 853.91 24.27 o 2 8 1 178.07 181.39 4.25 o 4 8 1 1558.94 1629.61 31.78 o 6 8 1 494.30 521.77 14.39 o 8 8 1 998.17 1049.01 30.09 o 10 8 1 1203.50 1280.17 53.48 o 12 8 1 22.84 11.08 8.19 o -9 9 1 209.08 240.93 11.88 o -7 9 1 0.11 5.53 4.20 o -5 9 1 146.62 145.53 5.12 o -3 9 1 36.19 40.16 2.47 o -1 9 1 44.37 34.22 4.65 o 1 9 1 825.68 809.94 27.34 o 3 9 1 0.37 -0.64 2.03 o 5 9 1 175.47 187.33 5.57 o 7 9 1 420.45 394.65 15.49 o 9 9 1 29.29 15.55 6.99 o -6 10 1 334.60 333.32 53.45 o -4 10 1 74.76 80.84 5.57 o -2 10 1 1154.55 1161.10 30.88 o 0 10 1 8.06 4.40 6.42 o 2 10 1 710.66 765.84 38.90 o 4 10 1 129.69 132.47 6.76 o 6 10 1 58.22 47.58 11.76 o -18 0 2 466.87 453.20 23.30 o -16 0 2 313.95 325.50 14.75 o -14 0 2 5346.75 5205.85 114.46 o -12 0 2 430.20 448.69 10.12 o -10 0 2 10131.43 13198.17 224.30 o -8 0 2 92.21 98.93 3.09 o -6 0 2 737.66 727.38 16.41 o -4 0 2 14306.60 17737.27 217.64 o 2 0 2 65200.81 34255.33 4617.88 o 4 0 2 693.16 593.09 9.91 o 6 0 2 1384.10 1286.11 19.33 o 8 0 2 206.36 146.17 3.43 o 10 0 2 954.97 967.72 16.46 o 12 0 2 320.58 338.59 9.85 o 14 0 2 3.48 9.15 5.12 o 16 0 2 98.90 76.18 6.36 o 18 0 2 0.96 8.83 15.55 o -19 1 2 71.30 62.69 8.77 o -17 1 2 1061.57 938.71 21.41 o -15 1 2 175.32 151.79 4.86 o -13 1 2 18.60 33.75 2.67 o -11 1 2 166.17 219.39 4.45 o -9 1 2 10.91 -1.07 1.40 o -7 1 2 14122.24 18424.09 182.60 o -5 1 2 49.87 41.55 1.74 o -3 1 2 414.51 359.57 4.00 o -1 1 2 24214.32 9593.54 924.47 o 1 1 2 3603.93 4251.58 58.31 o 3 1 2 8995.32 10004.54 109.25 o 5 1 2 10880.81 13258.43 131.40 o 7 1 2 159.35 167.67 2.51 o 9 1 2 118.27 178.03 3.24 o 11 1 2 90.35 112.04 3.68 o 13 1 2 111.49 106.43 3.86 o 15 1 2 0.50 -2.36 3.01 o 17 1 2 2.13 0.07 3.82 o -18 2 2 1.72 -0.22 5.52 o -16 2 2 78.63 76.12 4.48 o -14 2 2 674.37 647.49 11.42 o -12 2 2 272.80 288.85 5.24 o -10 2 2 53.29 72.84 3.17 o -8 2 2 2583.87 2880.36 25.66 o -6 2 2 1054.11 1067.62 10.20 o -4 2 2 268.55 261.72 3.00 o -2 2 2 40848.47 18241.80 1002.64 o 0 2 2 4560.24 4618.40 40.01 o 2 2 2 15315.79 18529.45 225.20 o 4 2 2 2755.92 2887.21 29.67 o 6 2 2 482.18 466.21 4.73 o 8 2 2 0.01 3.26 1.05 o 10 2 2 1726.44 1830.64 19.81 o 12 2 2 166.67 203.65 5.01 o 14 2 2 782.23 733.32 14.20 o 16 2 2 8.60 2.79 3.41 o 18 2 2 1.48 2.18 6.45 o -17 3 2 5.52 4.57 5.14 o -15 3 2 1.90 9.98 2.65 o -13 3 2 21.74 14.51 3.19 o -11 3 2 46.38 38.44 2.63 o -9 3 2 36.36 54.36 1.85 o -7 3 2 596.83 574.86 6.37 o -5 3 2 2201.14 2158.63 18.60 o -3 3 2 21.11 21.59 0.78 o -1 3 2 371.33 312.87 2.85 o 1 3 2 19109.85 24984.37 296.40 o 3 3 2 8450.45 9408.32 113.64 o 5 3 2 7.72 25.82 1.09 o 7 3 2 1499.68 1509.53 13.46 o 9 3 2 18.09 11.53 1.56 o 11 3 2 8301.20 9377.85 112.11 o 13 3 2 10.81 9.17 2.32 o 15 3 2 287.87 250.21 9.12 o 17 3 2 202.77 163.74 11.18 o -16 4 2 32.09 30.70 10.61 o -14 4 2 24.06 22.53 3.70 o -12 4 2 171.88 166.28 5.65 o -10 4 2 3.02 5.92 2.04 o -8 4 2 49.75 54.29 2.02 o -6 4 2 6.06 12.98 1.18 o -4 4 2 249.62 176.89 2.33 o -2 4 2 20.88 26.16 0.92 o 0 4 2 18.58 15.60 1.02 o 2 4 2 2120.77 2148.96 35.23 o 4 4 2 936.26 918.32 10.05 o 6 4 2 1669.52 1626.86 17.28 o 8 4 2 2990.46 3268.59 35.35 o 10 4 2 14.33 7.72 2.43 o 12 4 2 39.47 32.24 3.79 o 14 4 2 35.36 36.97 4.48 o 16 4 2 33.44 35.72 6.23 o -17 5 2 94.57 121.48 10.48 o -15 5 2 61.47 71.42 6.11 o -13 5 2 2259.65 2437.58 45.49 o -11 5 2 4608.86 5116.13 64.21 o -9 5 2 79.05 65.59 2.56 o -7 5 2 84.33 76.06 3.63 o -5 5 2 1222.43 1278.50 12.36 o -3 5 2 4640.81 4947.14 49.91 o -1 5 2 506.20 406.65 4.74 o 1 5 2 13.64 13.71 1.69 o 3 5 2 4891.62 5183.05 63.35 o 5 5 2 144.10 142.51 3.33 o 7 5 2 58.12 56.10 2.42 o 9 5 2 1615.60 1627.01 24.50 o 11 5 2 74.29 65.13 3.95 o 13 5 2 432.86 455.30 12.19 o 15 5 2 85.68 87.22 6.52 o -16 6 2 14.21 14.86 7.18 o -14 6 2 35.13 36.31 5.43 o -12 6 2 4869.46 5497.01 94.45 o -10 6 2 585.22 557.34 12.12 o -8 6 2 28.71 34.48 1.81 o -6 6 2 1500.37 1472.07 17.00 o -4 6 2 721.66 722.81 8.89 o -2 6 2 208.78 135.72 2.87 o 0 6 2 1285.24 1371.06 18.98 o 2 6 2 3.30 -1.23 1.44 o 4 6 2 849.72 921.50 16.14 o 6 6 2 39.77 41.82 1.46 o 8 6 2 32.11 29.64 2.43 o 10 6 2 35.93 32.42 2.73 o 12 6 2 131.75 119.69 6.88 o 14 6 2 2.92 4.86 7.10 o -13 7 2 159.35 169.34 8.98 o -11 7 2 68.55 83.11 3.99 o -9 7 2 287.50 284.82 6.57 o -7 7 2 466.41 472.93 10.89 o -5 7 2 744.37 821.24 13.94 o -3 7 2 726.66 719.05 12.94 o -1 7 2 119.88 111.85 2.41 o 1 7 2 371.99 411.59 7.04 o 3 7 2 220.50 233.26 5.31 o 5 7 2 97.69 91.34 3.40 o 7 7 2 5.82 16.40 4.01 o 9 7 2 958.72 993.87 21.06 o 11 7 2 910.73 963.27 32.12 o 13 7 2 671.52 746.83 26.49 o -12 8 2 71.96 96.96 17.80 o -10 8 2 19.17 14.78 5.70 o -8 8 2 20.02 17.36 4.33 o -6 8 2 185.45 213.33 8.02 o -4 8 2 211.97 229.63 6.31 o -2 8 2 61.38 70.46 3.43 o 0 8 2 19.10 15.55 1.04 o 2 8 2 584.04 541.31 11.56 o 4 8 2 174.07 185.24 5.23 o 6 8 2 0.78 2.88 3.80 o 8 8 2 189.37 187.74 8.73 o 10 8 2 401.88 433.85 23.15 o 12 8 2 1885.24 2016.67 86.38 o -9 9 2 0.01 -10.32 6.88 o -7 9 2 9.74 8.67 5.36 o -5 9 2 22.08 21.77 2.45 o -3 9 2 370.18 406.44 12.03 o -1 9 2 142.20 138.09 8.00 o 1 9 2 1.07 0.59 0.93 o 3 9 2 866.43 786.45 21.08 o 5 9 2 97.74 86.78 3.46 o 7 9 2 54.08 61.40 6.66 o 9 9 2 381.87 390.48 17.41 o -6 10 2 52.10 47.46 4.93 o -4 10 2 32.92 23.57 6.70 o -2 10 2 675.87 692.48 32.59 o 0 10 2 218.09 213.50 10.30 o 2 10 2 3.35 0.09 3.58 o 4 10 2 91.24 80.78 6.17 o 6 10 2 67.59 52.12 8.20 o -19 1 3 0.14 5.89 6.40 o -17 1 3 61.57 50.16 4.19 o -15 1 3 715.65 615.09 12.51 o -13 1 3 312.77 316.89 6.62 o -11 1 3 297.74 245.62 4.33 o -9 1 3 289.56 265.10 4.38 o -7 1 3 850.01 1056.07 15.12 o -5 1 3 1875.58 1764.02 14.93 o -3 1 3 18697.15 27085.28 285.12 o -1 1 3 9.25 7.56 1.34 o 1 1 3 1017.46 845.14 10.05 o 3 1 3 5418.93 5600.38 57.11 o 5 1 3 114.67 86.45 1.81 o 7 1 3 1665.10 1754.12 17.35 o 9 1 3 465.67 554.61 7.03 o 11 1 3 108.63 85.85 3.42 o 13 1 3 802.24 773.17 12.76 o 15 1 3 89.69 75.94 5.26 o 17 1 3 28.49 20.40 4.21 o -18 2 3 27.78 31.69 6.81 o -16 2 3 1037.57 1003.78 20.55 o -14 2 3 358.49 327.87 6.70 o -12 2 3 46.17 59.15 2.66 o -10 2 3 309.98 346.46 5.02 o -8 2 3 14.62 29.66 1.86 o -6 2 3 22.80 25.46 1.65 o -4 2 3 5444.59 5528.28 43.30 o -2 2 3 1297.85 1342.28 8.86 o 0 2 3 105020.09 5616.21 424.93 o 2 2 3 2703.55 2632.25 25.08 o 4 2 3 72.38 105.09 1.81 o 6 2 3 1740.48 1758.76 14.41 o 8 2 3 285.30 266.05 3.43 o 10 2 3 334.90 338.80 4.95 o 12 2 3 526.72 546.20 9.57 o 14 2 3 2258.95 2314.73 42.71 o 16 2 3 260.06 223.55 8.33 o -17 3 3 160.01 152.11 10.37 o -15 3 3 483.86 511.54 11.75 o -13 3 3 27.58 36.53 3.12 o -11 3 3 566.64 567.56 7.69 o -9 3 3 2416.44 2339.74 24.91 o -7 3 3 386.43 367.71 4.14 o -5 3 3 2488.00 2679.16 27.31 o -3 3 3 11302.94 13228.83 91.10 o -1 3 3 10794.02 12616.36 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