#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/94/2219418.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_2219418_Fobs loop_ _publ_author_name 'Fairuz, M. Zainal Abidin' 'Aiyub, Zaharah' 'Abdullah, Zanariah' 'Ng, Seik Weng' _publ_section_title ; 2-(4-Chloroanilino)pyridine ; _journal_coeditor_code PK2115 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1800 _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 73.723 _cell_angle_beta 87.360 _cell_angle_gamma 87.128 _cell_length_a 7.3926 _cell_length_b 15.3577 _cell_length_c 17.6093 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file pk2115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 252.70 _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 13.17 -12.13 8.09 o 2 0 0 63858.07 57839.04 2220.15 o 3 0 0 99.91 96.73 15.23 o 5 0 0 49.97 62.97 24.51 o 6 0 0 34.89 64.01 24.21 o 7 0 0 250.46 264.94 40.04 o 8 0 0 1.21 -20.62 41.34 o -8 1 0 89.13 142.73 59.32 o -7 1 0 163.73 156.77 51.34 o -6 1 0 136.78 211.79 32.61 o -5 1 0 208.69 246.63 29.46 o -4 1 0 418.10 424.26 34.58 o -3 1 0 191.08 185.76 19.54 o -2 1 0 1748.29 1623.55 89.39 o -1 1 0 374.30 338.43 31.54 o 0 1 0 2.29 -1.08 0.72 o 1 1 0 231.92 225.47 12.41 o 2 1 0 1018.24 880.11 38.80 o 3 1 0 15.44 11.78 7.57 o 4 1 0 0.14 6.51 10.65 o 5 1 0 34.78 25.62 14.52 o 6 1 0 905.85 923.40 51.71 o 7 1 0 6.54 -10.93 31.42 o 8 1 0 189.35 243.11 77.59 o -8 2 0 15.99 -31.65 40.29 o -7 2 0 65.68 62.49 41.94 o -6 2 0 21.68 29.96 23.78 o -5 2 0 1010.78 950.82 61.01 o -4 2 0 2502.43 3420.14 268.77 o -3 2 0 100.02 53.57 22.03 o -2 2 0 4463.37 3882.91 294.03 o -1 2 0 3393.39 3000.41 226.07 o 0 2 0 470.40 436.35 18.91 o 1 2 0 193.24 190.54 20.99 o 2 2 0 47.78 52.98 8.59 o 3 2 0 144.29 125.82 22.41 o 5 2 0 308.56 354.06 34.67 o 6 2 0 73.86 102.45 23.38 o 7 2 0 296.97 332.63 59.72 o 8 2 0 154.43 179.16 42.03 o -8 3 0 30.11 10.57 47.22 o -7 3 0 375.81 357.58 70.66 o -6 3 0 13.03 -17.73 32.54 o -5 3 0 86.10 66.77 19.66 o -4 3 0 9.18 -17.09 20.26 o -3 3 0 10206.74 9338.50 697.12 o -2 3 0 11723.16 10349.73 766.90 o -1 3 0 12972.53 11536.50 910.07 o 0 3 0 112.94 145.30 14.98 o 1 3 0 11346.73 10235.05 389.42 o 2 3 0 13303.46 11836.10 400.42 o 3 3 0 20264.21 18589.91 627.80 o 4 3 0 310.05 377.10 22.86 o 5 3 0 636.37 658.68 41.61 o 6 3 0 19.89 8.05 19.66 o 7 3 0 324.14 310.78 54.05 o 8 3 0 408.24 334.79 67.43 o -8 4 0 25.17 -50.86 44.05 o -7 4 0 67.12 70.25 44.82 o -6 4 0 75.34 79.76 41.47 o -5 4 0 96.68 82.93 46.84 o -4 4 0 125.16 298.20 50.28 o -3 4 0 339.13 366.21 49.58 o -2 4 0 1363.52 1251.81 106.13 o -1 4 0 206.93 258.93 23.87 o 0 4 0 2132.11 2152.45 85.24 o 1 4 0 1131.17 966.32 36.00 o 2 4 0 2523.64 2373.93 83.56 o 3 4 0 624.85 569.65 26.29 o 4 4 0 9.58 17.90 10.05 o 5 4 0 184.93 195.09 22.15 o 6 4 0 63.15 80.21 22.50 o 7 4 0 85.86 48.56 28.90 o 8 4 0 175.13 135.11 54.15 o -8 5 0 531.96 463.43 86.75 o -7 5 0 8.57 14.86 39.52 o -6 5 0 1.12 24.61 37.47 o -5 5 0 135.76 183.73 46.64 o -4 5 0 7288.51 6725.32 513.57 o -3 5 0 97.75 86.34 31.48 o -2 5 0 9520.60 8083.21 605.21 o -1 5 0 456.45 455.37 23.29 o 0 5 0 109.17 131.03 11.24 o 1 5 0 64.85 71.40 23.44 o 2 5 0 5973.67 5217.44 203.39 o 3 5 0 64.37 60.51 9.24 o 4 5 0 2107.16 1987.89 75.03 o 5 5 0 64.01 76.99 14.54 o 6 5 0 255.93 284.99 31.44 o 7 5 0 82.05 127.27 33.47 o 8 5 0 128.13 202.10 46.55 o -8 6 0 18.16 22.08 50.98 o -7 6 0 140.68 109.83 50.04 o -6 6 0 130.75 309.65 65.37 o -5 6 0 2061.76 2020.90 178.32 o -4 6 0 8.33 5.17 28.37 o -3 6 0 1021.01 1040.90 98.85 o -2 6 0 2426.05 2206.85 179.03 o -1 6 0 694.36 618.42 30.10 o 0 6 0 2754.65 2648.66 94.54 o 1 6 0 288.59 300.11 48.03 o 2 6 0 3562.34 3363.45 115.98 o 3 6 0 1758.11 1904.41 70.18 o 4 6 0 609.71 992.76 59.66 o 5 6 0 1188.82 1287.51 54.51 o 6 6 0 4845.25 4972.91 370.62 o 7 6 0 139.75 166.33 35.86 o 8 6 0 112.97 116.63 37.12 o -7 7 0 1.89 86.99 51.09 o -6 7 0 250.22 270.01 63.08 o -5 7 0 241.89 234.87 54.51 o -4 7 0 1109.29 982.05 99.08 o -3 7 0 237.37 280.46 53.57 o -2 7 0 160.08 157.83 16.59 o -1 7 0 83.73 76.50 16.42 o 0 7 0 0.10 1.76 7.84 o 1 7 0 2.80 -1.69 8.71 o 2 7 0 199.34 181.30 14.29 o 3 7 0 1328.25 1316.80 59.54 o 4 7 0 82.49 149.58 17.52 o 5 7 0 1010.72 1019.57 68.63 o 6 7 0 28.70 66.67 27.05 o 7 7 0 0.05 -6.13 25.36 o 8 7 0 2.64 20.89 32.99 o -7 8 0 884.07 716.15 107.43 o -6 8 0 531.44 518.63 84.23 o -5 8 0 4750.18 4602.76 368.92 o -4 8 0 13.94 15.44 35.18 o -3 8 0 1170.41 1153.66 112.30 o -2 8 0 542.32 448.48 31.66 o -1 8 0 216.76 183.48 14.97 o 0 8 0 134.06 123.29 14.06 o 1 8 0 645.77 558.41 32.58 o 2 8 0 187.46 239.70 16.86 o 3 8 0 418.88 408.88 27.07 o 4 8 0 7.63 2.09 10.93 o 5 8 0 1406.90 1350.17 84.35 o 6 8 0 41.93 59.81 39.03 o 7 8 0 9.05 1.78 26.11 o -7 9 0 142.26 129.63 61.44 o -6 9 0 15.99 -5.06 39.35 o -5 9 0 221.25 223.96 58.21 o -4 9 0 762.19 608.50 87.05 o -3 9 0 713.12 686.26 88.29 o -2 9 0 648.43 600.62 40.59 o -1 9 0 709.67 717.46 33.66 o 0 9 0 1.55 -3.40 9.51 o 1 9 0 394.40 451.78 33.92 o 2 9 0 124.64 119.22 16.05 o 3 9 0 3296.26 3008.57 108.94 o 4 9 0 1930.73 1939.37 112.21 o 5 9 0 1447.92 1484.15 91.81 o 6 9 0 400.04 347.67 44.94 o 7 9 0 261.22 174.94 38.61 o -7 10 0 203.28 200.10 66.72 o -6 10 0 340.92 273.41 67.14 o -5 10 0 99.20 61.73 43.58 o -4 10 0 746.21 638.21 92.51 o -3 10 0 66.17 8.45 40.59 o -2 10 0 47.47 46.16 19.82 o -1 10 0 4.33 17.04 10.83 o 0 10 0 100.67 145.73 17.28 o 1 10 0 0.14 -11.73 12.27 o 2 10 0 7.54 10.77 10.17 o 3 10 0 426.67 375.56 31.79 o 4 10 0 130.44 173.65 31.87 o 5 10 0 50.99 40.87 26.24 o 6 10 0 216.08 137.79 35.01 o 7 10 0 143.37 98.46 35.94 o -6 11 0 12.60 64.07 51.92 o -5 11 0 618.95 384.48 74.71 o -4 11 0 287.09 260.61 64.54 o -3 11 0 2312.57 1929.20 176.27 o -2 11 0 3310.35 3000.60 168.79 o -1 11 0 351.80 368.94 25.72 o 0 11 0 124.52 179.83 19.62 o 1 11 0 1.81 20.13 13.44 o 2 11 0 3203.60 2859.20 117.92 o 3 11 0 743.09 668.30 44.54 o 4 11 0 811.11 775.22 78.97 o 5 11 0 278.68 317.83 34.55 o 6 11 0 99.92 175.75 37.92 o 7 11 0 0.02 -23.20 28.50 o -6 12 0 25.42 50.10 51.03 o -5 12 0 147.53 190.18 60.61 o -4 12 0 259.40 213.55 64.48 o -3 12 0 127.71 156.47 57.15 o -2 12 0 383.30 347.88 45.69 o -1 12 0 864.73 1197.56 52.94 o 0 12 0 451.56 512.36 43.75 o 1 12 0 2001.74 1933.76 78.85 o 2 12 0 39.62 45.85 19.20 o 3 12 0 500.00 508.51 39.27 o 4 12 0 951.89 878.64 64.53 o 5 12 0 61.32 19.34 19.34 o 6 12 0 343.42 270.00 49.78 o -5 13 0 22.48 60.26 52.57 o -4 13 0 170.28 195.88 64.96 o -3 13 0 838.71 705.74 68.40 o -2 13 0 0.04 14.44 27.00 o -1 13 0 119.98 105.58 85.54 o 0 13 0 0.02 -1.85 15.64 o 1 13 0 0.38 17.13 18.12 o 2 13 0 28.26 39.39 18.46 o 3 13 0 0.11 17.51 17.93 o 4 13 0 390.43 379.27 38.18 o 5 13 0 62.26 55.47 22.46 o 6 13 0 358.15 264.70 46.49 o -5 14 0 131.63 149.71 68.60 o -4 14 0 49.20 53.00 35.68 o -3 14 0 1.94 2.22 28.49 o -2 14 0 536.96 605.81 63.06 o -1 14 0 1443.27 1902.09 286.42 o 0 14 0 4057.62 4672.93 171.48 o 1 14 0 2910.61 3208.58 123.65 o 2 14 0 1138.39 1022.45 65.86 o 3 14 0 1.70 6.97 17.65 o 4 14 0 0.44 27.05 23.71 o 5 14 0 119.83 64.88 31.06 o -4 15 0 11.35 -24.65 32.46 o -3 15 0 129.69 141.50 42.69 o -2 15 0 966.48 866.63 247.24 o -1 15 0 76.46 42.77 66.55 o 0 15 0 286.50 435.16 54.55 o 1 15 0 1.12 59.68 19.81 o 2 15 0 1101.12 1027.47 62.33 o 3 15 0 55.54 34.12 20.21 o 4 15 0 267.43 251.14 34.61 o -3 16 0 18.36 15.96 33.69 o -2 16 0 191.02 230.62 47.25 o -1 16 0 123.42 120.11 37.81 o 0 16 0 738.88 849.10 77.54 o 1 16 0 112.05 151.05 26.61 o 2 16 0 143.83 159.25 30.77 o 3 16 0 133.98 156.90 28.96 o -1 17 0 1227.81 1364.79 367.12 o 0 17 0 62.33 114.95 39.10 o 1 17 0 238.04 299.17 96.36 o 2 17 0 2.39 -5.07 21.39 o -1 -17 1 1048.92 1163.97 97.18 o 0 -17 1 152.55 201.14 91.53 o 1 -17 1 529.04 649.14 71.99 o -3 -16 1 0.31 14.02 22.86 o -2 -16 1 148.34 167.10 30.20 o -1 -16 1 0.44 10.66 20.44 o 0 -16 1 0.01 8.36 33.93 o 1 -16 1 108.18 132.72 40.65 o 2 -16 1 16.05 32.05 31.52 o -4 -15 1 64.51 54.98 25.53 o -3 -15 1 18.14 4.52 20.41 o -2 -15 1 585.45 507.79 60.55 o -1 -15 1 88.38 95.43 24.64 o 0 -15 1 1147.83 1174.35 92.76 o 1 -15 1 9.61 10.58 29.55 o 2 -15 1 46.16 61.05 39.05 o 3 -15 1 21.97 15.07 63.73 o 4 -15 1 135.28 172.73 46.78 o -5 -14 1 82.34 59.22 26.51 o -4 -14 1 2.86 -23.90 19.41 o -3 -14 1 462.21 352.59 36.63 o -2 -14 1 144.15 165.20 26.61 o -1 -14 1 259.93 284.91 28.92 o 0 -14 1 49.68 39.10 18.25 o 1 -14 1 307.02 315.58 47.07 o 2 -14 1 132.38 175.33 39.81 o 3 -14 1 4.08 2.42 29.84 o 4 -14 1 127.06 131.84 41.63 o -5 -13 1 654.24 526.82 45.80 o -4 -13 1 361.96 393.01 39.76 o -3 -13 1 49.48 44.92 21.57 o -2 -13 1 30.60 23.97 25.40 o -1 -13 1 2.54 -11.85 15.48 o 0 -13 1 348.89 397.19 31.07 o 1 -13 1 51.86 4.27 33.65 o 2 -13 1 2.83 -1.31 25.19 o 3 -13 1 225.74 193.16 40.90 o 4 -13 1 330.04 277.14 77.79 o 5 -13 1 175.39 180.78 64.91 o -6 -12 1 109.25 49.70 36.13 o -5 -12 1 108.02 94.49 31.95 o -4 -12 1 137.13 171.00 27.53 o -3 -12 1 167.98 148.28 25.42 o -2 -12 1 258.21 238.43 27.95 o -1 -12 1 17.53 35.13 15.74 o 0 -12 1 177.15 259.41 39.52 o 1 -12 1 552.22 618.76 78.14 o 2 -12 1 363.09 316.39 44.97 o 3 -12 1 250.20 268.56 44.23 o 4 -12 1 29.14 24.67 44.52 o 5 -12 1 186.26 249.51 67.31 o 6 -12 1 11.89 137.56 59.73 o -6 -11 1 347.52 311.20 46.61 o -5 -11 1 31.00 15.75 20.60 o -4 -11 1 1567.30 1617.20 79.93 o -3 -11 1 1569.25 1533.25 75.41 o -2 -11 1 147.95 113.78 45.04 o -1 -11 1 2430.83 2735.84 116.76 o 0 -11 1 2179.49 2258.86 87.97 o 1 -11 1 2314.45 2676.91 101.07 o 2 -11 1 31.77 56.73 54.88 o 3 -11 1 1461.12 1257.45 127.69 o 4 -11 1 320.70 413.96 76.83 o 5 -11 1 28.94 -2.46 38.64 o 6 -11 1 0.82 135.27 57.62 o -7 -10 1 18.01 -0.54 30.17 o -6 -10 1 307.58 320.14 45.80 o -5 -10 1 2166.54 1981.53 116.34 o -4 -10 1 0.96 17.43 17.11 o -3 -10 1 198.82 250.96 27.71 o -2 -10 1 465.47 420.00 37.78 o -1 -10 1 199.14 212.66 22.52 o 0 -10 1 10.32 39.31 13.54 o 1 -10 1 211.78 247.28 30.48 o 2 -10 1 1293.97 1130.71 56.42 o 3 -10 1 15.98 21.56 40.53 o 4 -10 1 1.06 52.97 42.64 o 5 -10 1 164.05 150.42 52.39 o 6 -10 1 976.28 530.37 89.63 o -7 -9 1 793.17 588.01 60.72 o -6 -9 1 478.19 346.47 46.60 o -5 -9 1 1209.85 1039.76 140.02 o -4 -9 1 62.53 46.12 17.76 o -3 -9 1 180.89 175.80 22.85 o -2 -9 1 117.48 107.48 13.44 o -1 -9 1 3.20 4.74 17.70 o 0 -9 1 49.12 37.28 14.86 o 1 -9 1 191.47 207.81 29.41 o 2 -9 1 28.91 20.17 13.36 o 3 -9 1 935.85 904.99 96.44 o 4 -9 1 33.31 -38.36 29.25 o 5 -9 1 15.33 48.69 37.83 o 6 -9 1 3.13 27.43 46.51 o 7 -9 1 36.52 64.78 52.16 o -7 -8 1 1087.32 724.67 87.83 o -6 -8 1 13.44 40.67 25.67 o -5 -8 1 286.94 397.87 59.15 o -4 -8 1 396.77 377.33 52.61 o -3 -8 1 2526.05 2295.38 84.38 o -2 -8 1 100.90 92.56 11.61 o -1 -8 1 574.87 511.59 31.43 o 0 -8 1 0.02 9.18 11.12 o 1 -8 1 377.54 380.33 22.48 o 2 -8 1 161.53 152.69 19.40 o 3 -8 1 914.59 497.31 70.90 o 4 -8 1 1140.31 1133.12 114.12 o 5 -8 1 379.22 357.69 65.43 o 6 -8 1 90.50 141.31 55.86 o 7 -8 1 10.90 32.66 49.27 o -8 -7 1 11.37 67.45 36.12 o -7 -7 1 588.99 365.29 46.98 o -6 -7 1 151.79 132.08 30.24 o -5 -7 1 282.21 340.47 60.41 o -4 -7 1 9.39 10.29 9.92 o -3 -7 1 138.63 125.17 12.59 o -2 -7 1 378.37 367.17 19.93 o -1 -7 1 3619.24 3196.88 265.86 o 0 -7 1 62.55 64.89 12.60 o 1 -7 1 2872.22 3196.64 114.19 o 2 -7 1 197.14 203.82 22.23 o 3 -7 1 867.90 735.14 44.23 o 4 -7 1 36.49 45.70 32.95 o 5 -7 1 806.98 719.92 91.74 o 6 -7 1 121.88 98.56 47.39 o 7 -7 1 43.61 115.71 54.86 o -8 -6 1 1310.77 1412.92 138.44 o -7 -6 1 415.81 365.33 80.33 o -6 -6 1 23.04 47.51 25.84 o -5 -6 1 582.22 518.88 47.20 o -4 -6 1 3485.99 3393.28 122.04 o -3 -6 1 1654.33 1625.18 61.28 o -2 -6 1 448.23 452.78 22.08 o -1 -6 1 246.66 252.42 22.37 o 0 -6 1 18.75 39.18 9.79 o 1 -6 1 45.50 73.62 9.92 o 2 -6 1 308.62 292.24 23.82 o 3 -6 1 1169.07 976.76 93.74 o 4 -6 1 691.56 563.09 74.23 o 5 -6 1 1442.64 1472.08 138.02 o 6 -6 1 103.01 142.26 50.69 o 7 -6 1 291.59 372.20 74.71 o 8 -6 1 72.89 71.83 59.32 o -8 -5 1 3.68 16.12 31.33 o -7 -5 1 39.39 58.68 28.08 o -6 -5 1 892.00 775.56 60.69 o -5 -5 1 295.55 307.88 27.70 o -4 -5 1 2645.30 2482.38 91.82 o -3 -5 1 6.79 5.67 6.78 o -2 -5 1 43.83 35.83 7.34 o -1 -5 1 6.72 9.60 8.01 o 0 -5 1 812.42 628.68 30.70 o 1 -5 1 10.22 17.22 7.83 o 2 -5 1 8.55 23.90 12.13 o 3 -5 1 1526.77 1458.39 126.28 o 4 -5 1 3111.23 2641.96 215.97 o 5 -5 1 630.44 660.24 84.29 o 6 -5 1 2447.53 3147.66 262.55 o 7 -5 1 108.86 136.92 52.16 o 8 -5 1 19.43 64.85 53.74 o -8 -4 1 212.71 196.18 42.34 o -7 -4 1 146.49 117.04 32.15 o -6 -4 1 1598.52 1768.87 84.94 o -5 -4 1 12.07 12.91 15.75 o -4 -4 1 3319.65 3261.28 117.22 o -3 -4 1 598.15 590.74 26.62 o -2 -4 1 166.30 255.61 18.49 o -1 -4 1 2400.06 2119.26 85.46 o 0 -4 1 26.64 21.73 10.26 o 1 -4 1 2070.64 2160.15 108.45 o 2 -4 1 962.22 732.72 69.19 o 3 -4 1 11.23 11.10 21.32 o 4 -4 1 27.73 87.68 30.49 o 5 -4 1 364.83 393.00 62.43 o 6 -4 1 40.75 127.34 44.23 o 7 -4 1 1.05 -36.36 33.65 o 8 -4 1 132.58 148.77 59.97 o -8 -3 1 62.27 70.53 34.98 o -7 -3 1 303.16 327.26 55.12 o -6 -3 1 15.36 24.52 19.60 o -5 -3 1 2438.72 2258.11 100.58 o -4 -3 1 2367.71 2431.73 104.71 o -3 -3 1 49.21 43.44 8.59 o -2 -3 1 3178.34 2947.85 101.00 o -1 -3 1 10577.29 9421.44 358.73 o 0 -3 1 3344.11 3173.05 122.86 o 1 -3 1 4277.18 4506.55 286.51 o 2 -3 1 772.54 749.69 68.54 o 3 -3 1 0.48 11.40 18.92 o 4 -3 1 31.20 54.33 27.20 o 5 -3 1 33.65 24.20 28.67 o 6 -3 1 0.01 -8.11 30.19 o 7 -3 1 136.97 38.18 41.23 o 8 -3 1 238.10 292.03 73.48 o -8 -2 1 239.48 278.85 42.32 o -7 -2 1 113.53 179.58 75.21 o -6 -2 1 216.41 298.87 35.62 o -5 -2 1 124.90 193.26 45.04 o -3 -2 1 2549.26 2263.14 113.69 o -2 -2 1 793.99 730.11 32.86 o -1 -2 1 3307.46 2884.62 112.29 o 0 -2 1 0.13 -5.56 5.81 o 1 -2 1 6718.95 6167.58 456.66 o 2 -2 1 5180.74 4558.36 342.66 o 3 -2 1 8433.51 7760.12 580.24 o 4 -2 1 51.51 58.96 25.02 o 5 -2 1 111.84 77.82 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