#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:59:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181131 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/10/2221005.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_2221005_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Saraswathi, B. S.' 'Terao, Hiromitsu' 'Fuess, Hartmut' _publ_section_title ; 2,5-Dichloroanilinium chloride monohydrate ; _journal_coeditor_code BT2865 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o516 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.950 _cell_angle_gamma 90.000 _cell_length_a 7.6790 _cell_length_b 6.4760 _cell_length_c 19.0600 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.8360 _cod_data_source_file bt2865Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A17 P21/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 3124.06 3050.44 147.96 o 4 0 0 708.27 645.83 9.38 o 6 0 0 2515.41 2519.23 95.38 o 8 0 0 28.05 33.76 1.60 o 1 1 0 9.07 11.49 1.34 o 2 1 0 10791.93 11947.05 597.23 o 3 1 0 822.78 830.72 16.66 o 4 1 0 4064.16 4258.71 143.84 o 5 1 0 6.04 7.74 0.81 o 6 1 0 61.80 58.31 1.41 o 7 1 0 2.67 2.95 0.91 o 8 1 0 144.75 144.81 15.70 o 9 1 0 10.45 9.25 0.87 o 0 2 0 5804.39 6532.94 40.79 o 1 2 0 577.10 605.48 11.39 o 2 2 0 2333.62 2410.99 15.34 o 3 2 0 299.87 315.63 3.67 o 4 2 0 0.96 1.97 1.80 o 5 2 0 10.09 12.80 0.86 o 6 2 0 376.21 215.71 135.95 o 7 2 0 0.11 1.33 1.40 o 8 2 0 87.58 93.03 9.59 o 1 3 0 1074.07 1119.67 7.04 o 2 3 0 514.44 541.20 7.21 o 3 3 0 23.86 24.69 2.21 o 4 3 0 121.09 126.27 6.36 o 5 3 0 142.71 138.58 3.10 o 6 3 0 1.94 -1.09 1.83 o 7 3 0 1.18 4.34 3.45 o 8 3 0 1.40 2.82 1.32 o 0 4 0 217.43 213.05 6.56 o 1 4 0 31.39 33.06 1.29 o 2 4 0 387.90 405.62 5.14 o 3 4 0 108.60 105.55 2.73 o 4 4 0 797.09 796.17 26.69 o 5 4 0 36.18 37.05 1.17 o 6 4 0 1.52 0.89 1.87 o 7 4 0 25.07 20.75 5.29 o 1 5 0 414.49 403.80 5.82 o 2 5 0 500.01 533.99 6.75 o 3 5 0 12.56 13.33 0.99 o 4 5 0 147.40 155.48 4.16 o 5 5 0 63.01 54.77 3.26 o 6 5 0 27.58 31.59 4.82 o 0 6 0 574.96 637.91 17.51 o 1 6 0 48.09 34.78 3.26 o 2 6 0 170.06 164.78 5.01 o 3 6 0 3.44 4.38 1.47 o 4 6 0 123.87 113.48 7.14 o 5 6 0 15.33 12.97 1.17 o 1 7 0 116.37 76.41 1.69 o 2 7 0 46.94 31.20 0.97 o 3 7 0 3.23 -0.55 1.03 o -9 0 1 37.54 42.84 4.03 o -7 0 1 69.57 69.45 5.53 o -5 0 1 60.87 68.97 2.27 o -3 0 1 83.00 77.14 1.52 o -1 0 1 375.30 351.65 10.87 o 1 0 1 1405.75 1162.26 73.32 o 3 0 1 1162.69 1158.46 27.17 o 5 0 1 233.51 201.21 4.99 o 7 0 1 30.70 23.97 4.14 o 9 0 1 0.02 -1.34 1.34 o -9 1 1 20.82 20.34 2.47 o -8 1 1 120.68 116.66 5.64 o -7 1 1 90.70 85.77 6.56 o -6 1 1 7.32 7.93 0.89 o -5 1 1 1182.13 1215.92 30.61 o -4 1 1 2323.40 2304.14 60.64 o -3 1 1 2868.65 2930.60 86.87 o -2 1 1 11106.93 12156.37 746.74 o -1 1 1 519.13 590.32 3.26 o 0 1 1 1290.66 866.24 23.06 o 1 1 1 558.12 613.65 8.66 o 2 1 1 699.76 568.07 4.56 o 3 1 1 2149.20 2023.06 33.96 o 4 1 1 83.34 70.70 1.50 o 5 1 1 619.73 608.18 15.19 o 6 1 1 54.68 46.72 1.70 o 7 1 1 256.44 249.91 32.52 o 8 1 1 8.38 8.70 2.08 o -8 2 1 13.66 12.22 1.01 o -7 2 1 0.72 0.25 0.96 o -6 2 1 1862.79 1331.76 617.25 o -5 2 1 133.30 139.99 2.93 o -4 2 1 194.55 222.85 10.47 o -3 2 1 1.65 2.70 0.49 o -2 2 1 526.72 468.24 4.58 o -1 2 1 327.17 347.80 5.74 o 0 2 1 3638.72 3451.83 170.96 o 1 2 1 822.19 853.03 9.96 o 2 2 1 170.30 137.23 3.59 o 3 2 1 70.18 66.69 4.50 o 4 2 1 47.45 35.15 3.62 o 5 2 1 0.78 2.55 1.47 o 6 2 1 7.91 5.38 1.18 o 7 2 1 2.18 3.17 0.85 o 8 2 1 221.59 230.29 23.21 o -8 3 1 76.49 76.69 7.80 o -7 3 1 102.91 84.37 20.18 o -6 3 1 101.05 81.53 18.10 o -5 3 1 350.33 348.20 12.05 o -4 3 1 435.89 432.83 5.44 o -3 3 1 104.30 99.72 2.16 o -2 3 1 551.86 585.96 7.67 o -1 3 1 988.23 1030.48 6.86 o 0 3 1 1508.14 1495.14 15.30 o 1 3 1 1110.64 1142.29 16.99 o 2 3 1 1435.20 1336.60 23.52 o 3 3 1 141.13 139.12 5.08 o 4 3 1 587.02 604.20 7.34 o 5 3 1 203.12 211.49 9.91 o 6 3 1 306.99 247.87 72.59 o 7 3 1 138.77 113.45 26.67 o 8 3 1 0.06 -0.63 1.31 o -7 4 1 0.02 -0.76 1.36 o -6 4 1 281.96 260.38 54.20 o -5 4 1 25.08 24.29 1.15 o -4 4 1 60.83 51.89 1.44 o -3 4 1 39.13 40.51 1.14 o -2 4 1 17.29 18.05 0.97 o -1 4 1 12.93 15.03 0.89 o 0 4 1 220.79 205.48 30.21 o 1 4 1 13.35 14.19 0.88 o 2 4 1 582.37 612.35 6.63 o 3 4 1 90.48 84.54 5.84 o 4 4 1 6.29 7.62 0.98 o 5 4 1 16.59 17.24 1.10 o 6 4 1 38.51 30.40 5.66 o 7 4 1 0.32 0.92 0.92 o -6 5 1 20.47 23.65 1.07 o -5 5 1 16.96 17.63 0.97 o -4 5 1 19.21 17.30 1.02 o -3 5 1 0.59 -1.16 2.90 o -2 5 1 114.03 127.29 15.34 o -1 5 1 123.00 119.30 2.44 o 0 5 1 93.16 107.99 7.01 o 1 5 1 262.75 253.64 9.49 o 2 5 1 0.44 0.33 1.09 o 3 5 1 38.90 37.63 3.04 o 4 5 1 1.26 1.66 1.15 o 5 5 1 0.66 1.21 1.20 o 6 5 1 14.70 13.86 2.66 o -5 6 1 13.95 9.10 1.30 o -4 6 1 27.36 23.22 1.03 o -3 6 1 0.07 0.19 0.92 o -2 6 1 261.73 267.58 4.87 o -1 6 1 0.92 1.90 1.08 o 0 6 1 33.25 25.53 2.13 o 1 6 1 23.72 26.49 3.47 o 2 6 1 2.17 5.54 0.87 o 3 6 1 7.27 8.80 4.27 o 4 6 1 211.29 199.14 22.58 o 5 6 1 0.11 1.03 1.20 o -3 7 1 0.03 -0.43 0.89 o -2 7 1 65.99 51.14 1.19 o -1 7 1 16.11 12.80 0.88 o 0 7 1 15.20 16.91 2.35 o 1 7 1 5.82 6.25 1.65 o 2 7 1 8.55 8.51 0.77 o 3 7 1 0.98 -0.20 0.95 o -8 0 2 14.14 11.29 1.10 o -6 0 2 314.16 294.55 5.13 o -4 0 2 1629.10 1457.49 40.83 o -2 0 2 2043.73 2245.15 81.75 o 0 0 2 1435.28 881.79 6.45 o 2 0 2 33136.63 33161.53 3035.29 o 4 0 2 515.60 490.85 12.94 o 6 0 2 385.45 390.07 10.92 o 8 0 2 426.65 400.40 43.58 o -9 1 2 22.13 20.37 3.33 o -8 1 2 4.87 4.80 0.96 o -7 1 2 20.99 21.00 2.76 o -6 1 2 81.86 80.23 2.42 o -5 1 2 2.15 2.66 1.61 o -4 1 2 169.40 118.64 2.83 o -3 1 2 479.80 464.21 4.07 o -2 1 2 15302.18 17614.28 953.30 o -1 1 2 437.73 366.02 2.76 o 0 1 2 1938.00 1668.62 74.50 o 1 1 2 963.45 970.56 39.03 o 2 1 2 781.24 767.30 14.44 o 3 1 2 446.74 386.04 13.20 o 4 1 2 2916.42 2833.84 122.35 o 5 1 2 0.49 2.01 1.47 o 6 1 2 196.46 195.57 3.91 o 7 1 2 2.44 3.44 0.89 o 8 1 2 9.45 9.13 1.07 o -8 2 2 58.91 56.48 2.10 o -7 2 2 8.63 7.14 1.87 o -6 2 2 2.96 0.67 3.98 o -5 2 2 83.94 83.04 1.66 o -4 2 2 3066.80 3125.30 62.05 o -3 2 2 251.68 239.85 5.51 o -2 2 2 43.53 51.78 2.58 o -1 2 2 1706.67 1751.28 13.96 o 0 2 2 443.38 477.03 16.28 o 1 2 2 74.24 57.51 3.51 o 2 2 2 7926.79 8496.23 483.53 o 3 2 2 67.86 67.90 1.70 o 4 2 2 126.39 108.90 11.37 o 5 2 2 1.80 2.26 1.01 o 6 2 2 14.55 14.50 7.27 o 7 2 2 3.17 0.82 1.83 o 8 2 2 64.57 64.13 7.76 o -8 3 2 49.56 47.00 3.43 o -7 3 2 3.89 4.30 0.89 o -6 3 2 5.58 7.82 2.42 o -5 3 2 0.47 0.42 1.38 o -4 3 2 9.76 15.59 3.17 o -3 3 2 198.05 187.95 3.95 o -2 3 2 208.58 226.85 5.23 o -1 3 2 535.08 587.47 5.38 o 0 3 2 242.39 236.19 5.24 o 1 3 2 416.58 406.41 17.52 o 2 3 2 80.50 85.42 1.80 o 3 3 2 353.14 351.20 13.37 o 4 3 2 15.72 18.92 1.39 o 5 3 2 116.49 117.42 7.48 o 6 3 2 40.88 38.10 13.90 o 7 3 2 2.70 1.55 1.99 o 8 3 2 2.65 4.25 1.13 o -7 4 2 5.99 4.07 1.23 o -6 4 2 75.52 65.79 5.58 o -5 4 2 17.90 14.43 0.98 o -4 4 2 131.38 131.04 2.87 o -3 4 2 175.56 159.58 3.86 o -2 4 2 1585.67 1583.77 10.71 o -1 4 2 295.37 314.44 4.82 o 0 4 2 697.82 673.37 10.76 o 1 4 2 3.85 5.34 1.58 o 2 4 2 603.57 651.55 10.60 o 3 4 2 0.26 0.35 1.38 o 4 4 2 491.45 468.77 39.18 o 5 4 2 10.24 8.24 0.87 o 6 4 2 165.82 145.32 43.28 o 7 4 2 5.45 6.69 2.20 o -7 5 2 0.03 1.13 0.93 o -6 5 2 112.77 102.63 4.95 o -5 5 2 56.50 54.78 1.53 o -4 5 2 5.19 5.32 0.93 o -3 5 2 222.37 203.50 3.85 o -2 5 2 497.22 500.44 19.71 o -1 5 2 3.73 -0.26 1.63 o 0 5 2 1140.46 1133.38 44.09 o 1 5 2 686.13 678.35 44.93 o 2 5 2 15.31 22.26 1.72 o 3 5 2 176.31 180.88 9.16 o 4 5 2 254.85 269.14 18.22 o 5 5 2 1.83 1.45 1.41 o 6 5 2 91.19 74.59 14.73 o -5 6 2 1.62 0.33 1.10 o -4 6 2 0.07 0.41 1.15 o -3 6 2 127.45 105.47 4.33 o -2 6 2 49.77 42.35 2.09 o -1 6 2 15.77 16.98 1.12 o 0 6 2 166.55 180.00 3.81 o 1 6 2 63.49 51.08 3.37 o 2 6 2 193.77 175.85 11.71 o 3 6 2 146.06 117.48 8.55 o 4 6 2 6.59 4.55 0.84 o 5 6 2 0.00 0.10 0.83 o -3 7 2 12.78 9.56 0.68 o -2 7 2 8.96 4.62 0.75 o -1 7 2 6.14 6.87 1.29 o 0 7 2 0.59 0.63 1.99 o 1 7 2 60.48 42.40 8.48 o 2 7 2 33.28 25.19 3.67 o 3 7 2 78.39 48.81 11.93 o -9 0 3 44.07 44.84 2.87 o -7 0 3 278.85 283.60 31.67 o -5 0 3 129.39 130.80 2.66 o -3 0 3 251.41 228.43 9.09 o -1 0 3 17.47 14.56 0.47 o 1 0 3 627.88 578.84 90.48 o 3 0 3 650.06 627.01 16.63 o 5 0 3 214.43 180.71 6.57 o 7 0 3 131.18 109.21 15.03 o -9 1 3 40.44 43.57 4.14 o -8 1 3 48.19 47.25 3.09 o -7 1 3 46.40 46.15 1.43 o -6 1 3 6.93 5.78 0.91 o -5 1 3 243.71 232.06 4.06 o -4 1 3 499.52 501.40 5.08 o -3 1 3 2703.58 2706.98 24.03 o -2 1 3 4400.40 4607.60 132.97 o -1 1 3 3712.61 3804.06 82.68 o 0 1 3 909.71 862.56 41.35 o 1 1 3 77.67 78.27 1.54 o 2 1 3 1219.55 1116.10 39.94 o 3 1 3 283.87 258.28 11.08 o 4 1 3 1122.62 1064.35 42.16 o 5 1 3 777.38 754.27 39.44 o 6 1 3 19.82 18.15 1.66 o 7 1 3 174.35 168.07 26.15 o 8 1 3 20.24 23.77 2.56 o -8 2 3 23.76 26.99 1.18 o -7 2 3 154.41 127.36 27.67 o -6 2 3 194.81 131.07 58.31 o -5 2 3 154.14 154.39 3.07 o -4 2 3 5464.19 5567.07 209.21 o -3 2 3 0.59 5.61 0.82 o -2 2 3 0.45 0.29 0.86 o -1 2 3 539.82 600.02 7.42 o 0 2 3 4278.33 4806.88 392.94 o 1 2 3 548.00 498.18 31.74 o 2 2 3 2199.34 2196.06 124.38 o 3 2 3 35.05 32.01 0.86 o 4 2 3 469.34 419.26 21.48 o 5 2 3 341.49 334.53 9.89 o 6 2 3 115.61 73.90 43.42 o 7 2 3 11.55 9.41 2.71 o 8 2 3 9.23 6.63 1.00 o -8 3 3 375.04 351.79 30.34 o -7 3 3 7.97 6.35 0.95 o -6 3 3 677.04 589.80 102.57 o -5 3 3 190.07 191.56 5.91 o -4 3 3 207.08 216.77 5.17 o -3 3 3 536.75 570.42 12.25 o -2 3 3 3064.68 3253.96 14.97 o -1 3 3 206.45 181.07 5.28 o 0 3 3 2670.82 3695.01 366.18 o 1 3 3 404.49 396.56 22.61 o 2 3 3 52.11 36.31 1.73 o 3 3 3 570.65 558.73 24.97 o 4 3 3 985.30 904.98 49.30 o 5 3 3 66.34 67.67 2.70 o 6 3 3 155.49 102.41 44.45 o 7 3 3 23.42 24.84 8.27 o 8 3 3 127.34 123.67 17.13 o -7 4 3 1.14 -0.67 1.37 o -6 4 3 0.74 1.81 1.01 o -5 4 3 18.39 15.72 1.08 o -4 4 3 1570.99 1560.22 14.10 o -3 4 3 769.14 761.28 10.90 o -2 4 3 0.80 3.31 0.82 o -1 4 3 8.74 7.26 1.05 o 0 4 3 47.61 47.89 2.73 o 1 4 3 45.76 52.78 3.74 o 2 4 3 578.39 576.75 26.62 o 3 4 3 476.21 508.29 41.96 o 4 4 3 181.06 177.43 13.42 o 5 4 3 14.30 9.83 1.05 o 6 4 3 1.35 0.82 1.15 o 7 4 3 3.38 3.49 1.78 o -6 5 3 33.11 32.59 1.13 o -5 5 3 91.89 81.43 1.91 o -4 5 3 6.68 11.16 0.95 o -3 5 3 45.92 47.44 1.37 o -2 5 3 59.64 51.64 1.49 o -1 5 3 152.68 153.64 4.63 o 0 5 3 3.45 2.26 2.49 o 1 5 3 427.60 450.94 30.04 o 2 5 3 1.45 -0.95 1.84 o 3 5 3 199.56 195.81 16.49 o 4 5 3 117.37 98.13 8.06 o 5 5 3 28.39 29.94 5.25 o 6 5 3 2.08 3.13 2.45 o -5 6 3 3.88 3.87 0.89 o -4 6 3 5.97 7.42 0.85 o -3 6 3 16.63 12.75 0.97 o -2 6 3 203.10 172.46 8.75 o -1 6 3 42.08 37.18 1.50 o 0 6 3 116.06 151.66 3.51 o 1 6 3 14.49 13.73 1.85 o 2 6 3 2.40 0.65 1.69 o 3 6 3 24.66 24.59 1.73 o 4 6 3 19.59 15.95 3.26 o 5 6 3 3.15 3.38 0.71 o -3 7 3 6.15 2.63 0.66 o -2 7 3 40.04 37.80 4.24 o -1 7 3 14.96 11.45 3.12 o 0 7 3 71.96 75.15 3.71 o 1 7 3 0.58 0.70 0.88 o 2 7 3 62.82 55.48 13.69 o 3 7 3 6.14 6.27 2.80 o -8 0 4 99.00 106.92 14.92 o -6 0 4 111.72 106.35 2.97 o -4 0 4 665.05 591.37 5.57 o -2 0 4 5283.54 5011.07 184.50 o 0 0 4 129.42 99.90 2.17 o 2 0 4 788.49 739.01 130.59 o 4 0 4 5460.45 5134.40 199.30 o 6 0 4 46.75 38.70 1.45 o 8 0 4 32.81 34.22 6.56 o -9 1 4 1.00 2.19 0.89 o -8 1 4 150.40 159.28 10.22 o -7 1 4 39.55 38.70 3.00 o -6 1 4 3.78 4.25 1.58 o -5 1 4 0.24 0.90 2.28 o -4 1 4 1.02 2.38 0.84 o -3 1 4 352.69 374.13 5.66 o -2 1 4 2794.04 2784.00 70.86 o -1 1 4 406.83 425.53 10.81 o 0 1 4 11962.80 13003.36 1059.26 o 1 1 4 1368.69 1157.65 79.72 o 2 1 4 449.81 422.19 29.28 o 3 1 4 154.01 152.43 4.50 o 4 1 4 42.74 37.41 1.04 o 5 1 4 130.76 122.92 4.61 o 6 1 4 567.42 558.54 28.93 o 7 1 4 16.08 15.35 1.34 o 8 1 4 0.34 -0.81 2.74 o -8 2 4 2.90 0.03 1.43 o -7 2 4 34.41 33.35 5.63 o -6 2 4 307.34 248.25 53.97 o -5 2 4 207.73 207.17 4.13 o -4 2 4 25.31 21.20 0.97 o -3 2 4 425.32 411.80 8.76 o -2 2 4 273.96 256.65 3.39 o -1 2 4 553.40 528.56 6.87 o 0 2 4 1660.82 1999.76 139.28 o 1 2 4 2604.64 2509.41 173.04 o 2 2 4 289.64 258.20 20.50 o 3 2 4 25.80 26.20 0.86 o 4 2 4 1309.42 1263.31 70.56 o 5 2 4 158.63 150.22 7.16 o 6 2 4 15.25 11.83 5.51 o 7 2 4 47.04 42.15 8.82 o 8 2 4 27.32 26.65 3.09 o -8 3 4 1.98 0.20 1.66 o -7 3 4 277.75 238.32 28.62 o -6 3 4 100.72 88.25 10.09 o -5 3 4 344.90 333.25 6.90 o -4 3 4 423.62 407.43 5.60 o -3 3 4 0.39 0.38 1.34 o -2 3 4 9.93 13.44 0.94 o -1 3 4 1986.63 2040.31 28.10 o 0 3 4 178.67 266.44 19.44 o 1 3 4 6.17 20.65 8.88 o 2 3 4 830.26 737.92 55.82 o 3 3 4 206.73 206.33 17.48 o 4 3 4 48.76 49.17 3.59 o 5 3 4 182.04 164.62 16.26 o 6 3 4 0.83 -0.09 2.56 o 7 3 4 22.88 22.74 7.53 o 8 3 4 36.08 41.46 7.07 o -7 4 4 54.09 49.55 4.83 o -6 4 4 46.05 47.53 4.41 o -5 4 4 95.30 88.13 1.90 o -4 4 4 0.20 0.72 1.65 o -3 4 4 185.22 181.34 3.80 o -2 4 4 3.03 10.15 2.64 o -1 4 4 940.13 930.71 34.61 o 0 4 4 560.55 650.90 33.67 o 1 4 4 569.57 611.39 67.76 o 2 4 4 421.04 464.54 46.22 o 3 4 4 74.71 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