#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/59/2215968.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_2215968_Fobs loop_ _publ_author_name 'Balasubramani, Kasthuri' 'Muthiah, Packianathan Thomas' 'Bocelli, Gabriele' 'Cantoni, Andrea' _publ_section_title ; Pyrimethaminium nicotinate monohydrate ; _journal_coeditor_code HB2608 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4452 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.190 _cell_angle_gamma 90.000 _cell_length_a 6.5700 _cell_length_b 16.0550 _cell_length_c 9.4800 _exptl_crystal_F_000 407.91 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file hb2608Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PMNT3 P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.23 _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' 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 4447.81 4064.89 30.33 o 2 0 0 2.28 0.33 16.83 o 3 0 0 1497.18 1560.17 37.89 o 4 0 0 0.58 -10.60 21.87 o 5 0 0 136.37 135.09 24.54 o 6 0 0 2.82 -2.82 33.14 o 7 0 0 4.69 3.15 41.74 o 1 1 0 3079.10 2804.53 18.87 o 2 1 0 2882.82 2908.09 27.55 o 3 1 0 644.54 681.95 19.18 o 4 1 0 230.06 255.26 16.88 o 5 1 0 23.89 20.48 20.01 o 6 1 0 1.08 6.21 24.10 o 7 1 0 23.06 37.91 30.19 o 1 2 0 1139.24 1081.65 16.24 o 2 2 0 11.28 -0.50 12.24 o 3 2 0 525.04 554.57 22.71 o 4 2 0 459.67 488.13 20.42 o 5 2 0 48.42 54.00 21.13 o 6 2 0 19.27 49.50 26.23 o 7 2 0 25.79 -1.01 30.89 o 1 3 0 1880.91 1890.84 20.15 o 2 3 0 1064.45 1060.67 19.49 o 3 3 0 429.65 419.90 17.12 o 4 3 0 23.16 16.16 16.30 o 5 3 0 46.62 12.83 22.59 o 6 3 0 5.08 -14.27 25.11 o 7 3 0 27.19 0.24 30.03 o 0 4 0 733.34 728.37 19.83 o 1 4 0 1816.89 1807.48 22.03 o 2 4 0 310.77 323.87 14.14 o 3 4 0 50.03 49.80 15.39 o 4 4 0 235.68 236.89 18.65 o 5 4 0 26.82 24.15 21.27 o 6 4 0 11.59 -2.26 25.04 o 7 4 0 0.36 53.92 29.79 o 1 5 0 973.79 1020.49 19.44 o 2 5 0 1194.61 1238.24 23.11 o 3 5 0 193.31 190.18 14.59 o 4 5 0 190.87 199.75 19.66 o 5 5 0 43.53 54.04 22.54 o 6 5 0 29.74 28.92 27.34 o 7 5 0 6.30 9.34 30.44 o 0 6 0 1168.23 1131.28 28.62 o 1 6 0 983.69 1063.35 21.01 o 2 6 0 24.03 37.36 14.40 o 3 6 0 21.15 28.46 15.30 o 4 6 0 118.51 105.07 17.33 o 5 6 0 438.73 420.66 28.21 o 6 6 0 39.78 65.24 26.99 o 7 6 0 10.65 52.73 30.85 o 1 7 0 316.16 299.15 15.35 o 2 7 0 177.87 175.74 15.23 o 3 7 0 173.54 180.97 16.18 o 4 7 0 101.63 69.53 21.22 o 5 7 0 117.94 114.20 24.74 o 6 7 0 104.54 76.85 29.66 o 7 7 0 4.01 3.86 46.19 o 0 8 0 368.73 388.19 23.10 o 1 8 0 20.53 28.97 14.88 o 2 8 0 479.30 505.30 20.31 o 3 8 0 78.95 71.72 20.18 o 4 8 0 299.57 271.51 23.37 o 5 8 0 78.80 59.97 26.53 o 6 8 0 2.19 -11.27 65.14 o 7 8 0 8.88 21.49 34.06 o 1 9 0 101.14 106.44 13.82 o 2 9 0 370.72 398.42 19.81 o 3 9 0 181.87 188.73 19.77 o 4 9 0 368.48 392.90 27.38 o 5 9 0 46.09 49.94 26.04 o 6 9 0 0.23 -31.45 31.45 o 0 10 0 486.18 480.87 27.51 o 1 10 0 108.88 140.49 32.31 o 2 10 0 13.67 6.43 19.79 o 3 10 0 27.64 29.94 21.45 o 4 10 0 100.09 97.76 25.10 o 5 10 0 1.77 -25.42 27.90 o 6 10 0 14.80 76.40 30.15 o 1 11 0 18.52 -0.46 19.07 o 2 11 0 50.97 72.65 21.08 o 3 11 0 133.03 123.70 24.20 o 4 11 0 76.62 64.76 26.24 o 5 11 0 18.57 1.85 29.84 o 6 11 0 2.50 11.77 62.84 o 0 12 0 175.55 172.76 26.47 o 1 12 0 79.81 86.39 22.53 o 2 12 0 50.85 49.45 23.67 o 3 12 0 19.31 19.91 25.18 o 4 12 0 59.48 49.19 37.55 o 5 12 0 7.22 -16.38 30.95 o 6 12 0 1.71 4.67 46.71 o 1 13 0 148.50 150.78 35.42 o 2 13 0 1.18 26.84 24.38 o 3 13 0 6.55 -22.45 38.09 o 4 13 0 2.55 30.07 26.93 o 5 13 0 22.86 -13.34 33.17 o 0 14 0 156.51 141.54 39.74 o 1 14 0 239.02 242.80 26.08 o 2 14 0 20.88 26.41 26.64 o 3 14 0 89.57 71.11 30.85 o 4 14 0 33.43 22.11 34.26 o 5 14 0 29.97 77.89 33.25 o 1 15 0 43.43 29.74 30.25 o 2 15 0 157.36 146.26 30.68 o 3 15 0 10.37 2.07 30.05 o 4 15 0 4.81 36.36 32.25 o 0 16 0 68.40 40.04 41.97 o 1 16 0 33.41 51.01 29.03 o 2 16 0 12.13 -22.35 30.88 o 3 16 0 1.14 -17.87 31.81 o 4 16 0 7.18 -31.08 35.22 o 1 17 0 4.63 -31.10 31.10 o 2 17 0 18.71 24.61 31.98 o 3 17 0 8.84 -2.84 35.86 o 0 18 0 38.78 120.56 46.16 o 1 18 0 0.16 14.38 31.66 o 2 18 0 7.58 1.48 34.06 o -7 0 1 68.86 72.85 40.30 o -6 0 1 12.53 20.24 32.36 o -5 0 1 7.19 40.74 26.80 o -4 0 1 2.59 -0.48 21.47 o -3 0 1 636.83 627.05 25.88 o -2 0 1 70.86 68.18 12.46 o -1 0 1 0.01 -3.74 10.57 o 1 0 1 9.50 4.15 12.83 o 2 0 1 2.86 -12.46 16.98 o 3 0 1 877.25 887.97 31.36 o 4 0 1 8.75 -1.82 23.06 o 5 0 1 137.35 180.92 33.11 o 6 0 1 40.26 25.99 36.18 o 7 0 1 4.84 19.17 41.34 o -7 1 1 11.10 25.99 41.82 o -6 1 1 127.48 129.64 36.07 o -5 1 1 9.12 -22.47 28.99 o -4 1 1 82.62 87.83 23.80 o -3 1 1 39.13 41.15 19.39 o -2 1 1 883.88 873.07 23.87 o -1 1 1 1265.32 1158.93 19.57 o 1 1 1 1383.77 1358.83 23.06 o 2 1 1 67.94 73.00 14.16 o 3 1 1 328.43 346.45 22.80 o 4 1 1 54.73 18.61 25.28 o 5 1 1 29.50 -2.78 30.40 o 6 1 1 33.23 52.64 36.37 o 7 1 1 4.01 -8.27 40.85 o -7 2 1 2.80 10.83 41.37 o -6 2 1 3.76 -34.70 35.03 o -5 2 1 10.73 -5.00 28.10 o -4 2 1 223.95 249.31 26.14 o -3 2 1 245.69 246.79 20.24 o -2 2 1 396.14 401.61 19.31 o -1 2 1 3.50 24.25 13.83 o 0 2 1 1035.53 982.76 16.83 o 1 2 1 1974.81 2006.12 29.14 o 2 2 1 308.28 304.26 18.28 o 3 2 1 599.60 605.18 27.17 o 4 2 1 15.13 48.12 22.65 o 5 2 1 49.51 37.81 30.07 o 6 2 1 58.53 -0.11 38.93 o 7 2 1 22.45 52.46 43.97 o -7 3 1 5.34 -32.99 41.48 o -6 3 1 31.48 54.79 33.70 o -5 3 1 36.27 47.38 28.55 o -4 3 1 40.38 36.29 23.73 o -3 3 1 73.12 86.68 23.36 o -2 3 1 30.32 21.54 17.72 o -1 3 1 2713.59 2692.71 34.00 o 0 3 1 572.71 514.94 16.27 o 1 3 1 2219.74 2279.02 33.40 o 2 3 1 820.75 819.16 25.95 o 3 3 1 688.28 715.62 30.29 o 4 3 1 45.23 45.82 25.25 o 5 3 1 14.42 44.64 28.95 o 6 3 1 28.39 36.11 36.44 o 7 3 1 27.81 69.44 40.85 o -7 4 1 0.46 5.12 41.78 o -6 4 1 10.48 15.39 35.85 o -5 4 1 22.40 17.13 29.18 o -4 4 1 218.17 178.10 24.17 o -3 4 1 272.06 272.67 24.10 o -2 4 1 70.30 74.33 19.69 o -1 4 1 698.90 675.47 21.61 o 0 4 1 246.31 224.03 15.31 o 1 4 1 3285.91 3272.60 41.37 o 2 4 1 487.61 484.99 22.35 o 3 4 1 231.41 242.38 22.76 o 4 4 1 6.39 10.12 24.06 o 5 4 1 83.95 60.47 34.55 o 6 4 1 30.49 63.99 35.81 o 7 4 1 5.76 11.23 45.82 o -7 5 1 0.14 -34.55 45.41 o -6 5 1 144.70 109.07 40.22 o -5 5 1 47.12 49.53 31.44 o -4 5 1 12.24 26.06 24.65 o -3 5 1 73.88 89.53 19.91 o -2 5 1 40.88 24.17 19.39 o -1 5 1 3163.56 3020.69 42.00 o 0 5 1 446.99 428.01 18.91 o 1 5 1 216.57 226.40 16.24 o 2 5 1 313.13 294.36 23.87 o 3 5 1 216.95 231.71 21.35 o 4 5 1 2.76 -7.45 24.76 o 5 5 1 534.97 551.31 41.11 o 6 5 1 34.60 57.31 38.04 o 7 5 1 9.85 4.52 44.60 o -7 6 1 10.47 8.34 43.00 o -6 6 1 121.43 138.39 40.71 o -5 6 1 141.38 127.23 34.11 o -4 6 1 47.05 56.31 25.77 o -3 6 1 540.98 523.99 29.47 o -2 6 1 1053.46 1109.63 33.33 o -1 6 1 840.55 898.05 27.47 o 0 6 1 291.98 296.99 18.02 o 1 6 1 120.21 119.08 15.16 o 2 6 1 1013.65 1054.46 33.33 o 3 6 1 53.19 54.24 22.61 o 4 6 1 54.64 77.56 27.40 o 5 6 1 300.84 284.42 36.26 o 6 6 1 23.48 54.61 40.89 o 7 6 1 5.74 9.68 47.34 o -7 7 1 36.89 40.48 46.53 o -6 7 1 55.27 -6.38 40.15 o -5 7 1 323.19 323.83 36.18 o -4 7 1 110.05 120.26 25.99 o -3 7 1 157.85 178.10 25.25 o -2 7 1 432.33 421.15 25.54 o -1 7 1 317.86 317.31 21.17 o 0 7 1 57.19 61.58 17.50 o 1 7 1 460.26 528.96 24.76 o 2 7 1 734.27 763.26 30.73 o 3 7 1 323.23 344.26 29.70 o 4 7 1 259.28 281.98 32.92 o 5 7 1 110.02 134.02 35.81 o 6 7 1 8.75 19.24 41.00 o 7 7 1 1.01 -37.26 50.90 o -7 8 1 3.18 3.89 46.04 o -6 8 1 20.86 -36.89 42.71 o -5 8 1 299.40 287.94 40.63 o -4 8 1 97.14 109.44 30.62 o -3 8 1 56.96 59.24 26.66 o -2 8 1 991.48 1046.42 36.74 o -1 8 1 122.72 112.74 18.20 o 0 8 1 225.07 246.16 23.99 o 1 8 1 1739.76 1861.98 43.41 o 2 8 1 102.65 86.82 25.32 o 3 8 1 104.27 76.00 29.66 o 4 8 1 508.09 557.50 39.11 o 5 8 1 2.48 -19.46 36.18 o 6 8 1 1.46 -44.01 44.01 o -6 9 1 75.05 61.32 41.71 o -5 9 1 19.76 14.31 35.55 o -4 9 1 23.02 33.66 32.03 o -3 9 1 280.62 315.30 30.40 o -2 9 1 5.88 -14.79 25.36 o -1 9 1 54.18 24.80 25.06 o 0 9 1 162.02 173.20 20.06 o 1 9 1 140.12 153.18 21.91 o 2 9 1 285.06 288.46 29.36 o 3 9 1 68.46 43.26 29.18 o 4 9 1 85.86 73.03 38.89 o 5 9 1 1.00 21.43 35.66 o 6 9 1 4.96 -16.91 44.01 o -6 10 1 11.83 -20.69 42.45 o -5 10 1 15.65 22.61 37.22 o -4 10 1 139.58 120.12 37.44 o -3 10 1 200.07 201.16 29.07 o -2 10 1 215.57 213.58 25.32 o -1 10 1 5.74 -0.85 24.25 o 0 10 1 218.79 219.69 22.80 o 1 10 1 416.04 384.59 28.18 o 2 10 1 37.38 1.08 28.21 o 3 10 1 81.30 70.55 32.81 o 4 10 1 76.45 77.11 37.18 o 5 10 1 59.21 119.45 38.26 o 6 10 1 17.43 65.95 45.27 o -6 11 1 22.45 25.17 44.52 o -5 11 1 0.91 -29.81 40.82 o -4 11 1 24.48 9.56 35.81 o -3 11 1 43.57 45.86 32.51 o -2 11 1 54.96 -7.30 30.73 o -1 11 1 461.08 513.68 32.77 o 0 11 1 80.07 111.26 28.10 o 1 11 1 71.06 85.93 27.84 o 2 11 1 12.11 24.73 29.07 o 3 11 1 39.74 43.97 35.11 o 4 11 1 45.07 69.88 35.92 o 5 11 1 6.31 38.67 39.30 o 6 11 1 22.41 -18.50 46.34 o -6 12 1 19.09 -11.05 49.01 o -5 12 1 3.00 6.75 40.04 o -4 12 1 24.42 30.03 37.00 o -3 12 1 179.67 106.03 39.74 o -2 12 1 60.02 36.41 34.85 o -1 12 1 108.75 106.62 32.03 o 0 12 1 173.32 159.38 24.51 o 1 12 1 113.72 129.50 29.29 o 2 12 1 27.28 38.04 33.25 o 3 12 1 2.43 -28.51 34.77 o 4 12 1 1.19 -18.65 39.71 o 5 12 1 23.56 -2.71 44.52 o -5 13 1 13.82 34.14 44.71 o -4 13 1 21.62 -7.08 41.11 o -3 13 1 56.63 34.22 38.93 o -2 13 1 181.09 184.55 32.92 o -1 13 1 515.88 501.00 40.19 o 0 13 1 659.29 626.79 42.97 o 1 13 1 95.23 61.99 37.00 o 2 13 1 9.67 0.85 35.55 o 3 13 1 78.02 56.28 37.67 o 4 13 1 72.88 78.22 39.45 o 5 13 1 10.62 34.07 44.82 o -5 14 1 0.08 -36.85 51.90 o -4 14 1 68.51 2.89 46.01 o -3 14 1 11.43 -6.34 38.85 o -2 14 1 35.18 21.28 37.89 o -1 14 1 383.35 400.76 40.71 o 0 14 1 175.65 153.63 32.29 o 1 14 1 236.54 232.48 32.11 o 2 14 1 53.17 42.89 37.85 o 3 14 1 10.89 13.61 39.15 o 4 14 1 14.89 -35.92 45.60 o 5 14 1 28.84 58.28 51.64 o -4 15 1 10.10 89.49 44.60 o -3 15 1 71.04 52.35 45.49 o -2 15 1 50.41 71.92 39.19 o -1 15 1 61.55 69.73 38.70 o 0 15 1 77.43 37.78 42.08 o 1 15 1 48.89 14.12 40.37 o 2 15 1 48.51 83.49 40.48 o 3 15 1 59.63 49.75 44.04 o 4 15 1 13.64 12.16 47.68 o -4 16 1 13.26 25.47 48.34 o -3 16 1 34.10 44.19 46.82 o -2 16 1 27.85 13.79 42.97 o -1 16 1 31.07 84.34 39.67 o 0 16 1 30.08 27.73 39.33 o 1 16 1 56.70 65.43 42.89 o 2 16 1 64.36 137.06 41.78 o 3 16 1 16.86 6.01 43.45 o 4 16 1 1.00 -33.55 51.27 o -3 17 1 2.55 -16.68 49.90 o -2 17 1 18.83 80.56 46.71 o -1 17 1 0.94 4.04 44.82 o 0 17 1 18.84 -11.05 45.93 o 1 17 1 12.98 48.08 41.34 o 2 17 1 3.61 -1.04 44.30 o 3 17 1 19.23 25.62 47.86 o -2 18 1 1.07 -18.17 47.23 o -1 18 1 4.02 37.93 44.08 o 0 18 1 39.63 109.55 43.52 o 1 18 1 37.14 37.74 48.42 o 2 18 1 3.28 -0.89 49.42 o 0 19 1 10.55 -17.68 48.64 o -7 0 2 0.43 43.26 37.89 o -6 0 2 5.88 20.43 33.59 o -5 0 2 65.23 41.48 27.84 o -4 0 2 219.71 228.44 24.21 o -3 0 2 50.72 46.49 18.72 o -2 0 2 54.21 46.82 17.20 o -1 0 2 16564.98 15507.53 72.89 o 0 0 2 193.06 193.26 13.35 o 1 0 2 282.10 265.81 16.05 o 2 0 2 40.54 45.30 17.20 o 3 0 2 259.84 275.23 22.80 o 4 0 2 204.64 212.69 27.03 o 5 0 2 1.11 29.18 30.51 o 6 0 2 116.89 85.34 40.63 o 7 0 2 0.31 35.11 42.93 o -7 1 2 14.20 12.23 40.59 o -6 1 2 3.55 22.58 32.25 o -5 1 2 108.30 119.75 29.47 o -4 1 2 776.07 811.82 34.26 o -3 1 2 289.23 301.40 22.21 o -2 1 2 1429.94 1369.21 30.18 o -1 1 2 6674.20 6430.76 49.12 o 0 1 2 632.08 639.91 17.91 o 1 1 2 934.75 930.42 24.10 o 2 1 2 1032.37 1124.38 30.36 o 3 1 2 18.71 15.87 21.32 o 4 1 2 283.88 269.48 26.58 o 5 1 2 171.57 145.99 31.29 o 6 1 2 28.93 54.61 38.22 o 7 1 2 25.56 87.31 38.48 o -7 2 2 17.75 107.66 41.48 o -6 2 2 4.12 -13.38 34.11 o -5 2 2 22.92 22.10 29.47 o -4 2 2 114.25 113.67 22.13 o -3 2 2 910.86 922.04 32.03 o -2 2 2 1349.77 1351.42 31.25 o -1 2 2 1271.51 1200.05 25.51 o 0 2 2 5572.56 5282.77 44.82 o 1 2 2 603.57 583.34 20.87 o 2 2 2 1297.21 1273.30 32.14 o 3 2 2 89.09 91.68 19.50 o 4 2 2 134.73 122.45 22.02 o 5 2 2 33.85 41.34 32.88 o 6 2 2 51.35 39.45 40.00 o 7 2 2 14.67 -31.81 46.19 o -7 3 2 1.80 53.61 38.78 o -6 3 2 44.46 22.28 36.29 o -5 3 2 11.14 -13.01 29.07 o -4 3 2 38.11 31.92 24.54 o -3 3 2 85.74 81.30 18.98 o -2 3 2 9.69 -11.05 17.98 o -1 3 2 557.34 534.63 20.32 o 0 3 2 3185.82 3144.78 38.26 o 1 3 2 352.60 363.68 18.20 o 2 3 2 639.46 608.62 25.54 o 3 3 2 383.93 367.47 24.58 o 4 3 2 70.05 64.54 26.66 o 5 3 2 42.28 30.99 31.62 o 6 3 2 32.61 21.28 38.11 o 7 3 2 9.17 -49.90 49.90 o -7 4 2 0.48 -25.36 41.89 o -6 4 2 20.40 35.78 36.48 o -5 4 2 21.35 -16.53 30.40 o -4 4 2 14.40 8.30 23.28 o -3 4 2 16.68 -0.48 21.13 o -2 4 2 595.31 574.30 23.84 o -1 4 2 216.51 203.12 16.05 o 0 4 2 24.58 7.60 17.31 o 1 4 2 1548.52 1494.15 32.14 o 2 4 2 545.07 558.43 25.28 o 3 4 2 177.71 221.29 26.03 o 4 4 2 53.14 93.24 24.91 o 5 4 2 195.93 174.24 33.70 o 6 4 2 6.31 -22.06 39.71 o 7 4 2 10.16 -41.37 48.31 o -7 5 2 9.74 41.52 39.78 o -6 5 2 31.70 18.31 37.00 o -5 5 2 5.92 22.76 31.07 o -4 5 2 47.75 45.64 24.58 o -3 5 2 81.57 87.60 20.13 o -2 5 2 175.41 173.09 18.68 o -1 5 2 87.21 78.04 14.87 o 0 5 2 2310.11 2245.95 37.96 o 1 5 2 136.37 131.16 15.79 o 2 5 2 689.87 741.01 29.99 o 3 5 2 216.73 238.27 27.06 o 4 5 2 252.01 226.66 29.55 o 5 5 2 67.41 71.96 34.48 o 6 5 2 2.19 -11.01 38.22 o 7 5 2 24.21 -1.78 46.45 o -7 6 2 4.97 -10.60 45.60 o -6 6 2 51.10 24.28 40.74 o -5 6 2 20.00 18.43 33.37 o -4 6 2 58.90 98.58 27.51 o -3 6 2 46.82 65.21 22.76 o -2 6 2 54.56 57.39 21.80 o -1 6 2 66.59 72.37 15.35 o 0 6 2 618.76 652.30 25.25 o 1 6 2 1481.73 1575.30 37.37 o 2 6 2 184.33 169.46 19.91 o 3 6 2 205.23 172.43 25.65 o 4 6 2 946.25 1000.45 46.30 o 5 6 2 263.72 271.74 36.26 o 6 6 2 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