#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:12 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180797 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012872.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_2012872_Fobs loop_ _publ_author_name 'Meszko, Joanna' 'Krzymi\'nski, Karol' 'Konitz, Antoni' 'B\/la\.zejowski, Jerzy' _publ_section_title ; 9-(Trichloroacetylimino)acridine monohydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o460 _journal_page_last o462 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.880 _cell_angle_gamma 90.000 _cell_length_a 11.7800 _cell_length_b 6.9060 _cell_length_c 18.8230 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7093 _cod_data_source_file gd1205Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a12398 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.94 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 242.64 256.74 7.71 o 2 0 0 3464.02 2971.95 95.00 o 3 0 0 4161.75 3861.47 52.98 o 4 0 0 3611.40 3611.37 184.29 o 5 0 0 441.51 435.45 17.25 o 6 0 0 224.72 366.92 53.43 o 7 0 0 376.04 276.91 19.71 o 8 0 0 3524.00 3139.64 55.45 o 9 0 0 157.49 148.51 16.66 o 10 0 0 81.93 4.40 31.26 o 11 0 0 70.39 42.66 29.62 o 12 0 0 173.37 176.51 15.39 o 13 0 0 278.24 329.74 16.56 o 14 0 0 150.61 171.50 16.62 o 15 0 0 129.78 169.35 17.50 o 16 0 0 48.18 87.88 22.34 o 1 1 0 3583.22 3777.42 29.03 o 2 1 0 106.60 131.18 11.58 o 3 1 0 491.58 426.16 12.46 o 4 1 0 2553.80 2366.48 35.88 o 5 1 0 242.83 139.40 46.98 o 6 1 0 1686.01 1530.47 42.43 o 7 1 0 110.12 34.55 30.22 o 8 1 0 170.26 150.04 15.95 o 9 1 0 94.89 79.38 29.86 o 10 1 0 15.93 53.15 17.09 o 11 1 0 61.82 39.40 30.61 o 12 1 0 63.27 99.91 31.44 o 13 1 0 51.08 36.58 19.54 o 14 1 0 66.13 77.37 26.64 o 15 1 0 110.90 147.61 17.35 o 16 1 0 6.32 1.63 30.03 o 0 2 0 45769.07 47394.84 176.02 o 1 2 0 180.38 294.38 14.60 o 2 2 0 2298.93 2370.23 43.21 o 3 2 0 4837.56 4845.67 48.36 o 4 2 0 4635.48 4223.69 96.25 o 5 2 0 542.87 624.91 18.44 o 6 2 0 106.23 166.91 15.64 o 7 2 0 112.55 95.20 17.78 o 8 2 0 1026.77 1029.16 27.71 o 9 2 0 2.21 44.15 27.62 o 10 2 0 1304.48 1322.41 34.86 o 11 2 0 317.92 316.48 18.58 o 12 2 0 445.37 466.55 20.14 o 13 2 0 336.78 342.59 18.37 o 14 2 0 52.59 63.49 19.29 o 15 2 0 23.33 -0.27 30.61 o 1 3 0 676.99 774.02 31.40 o 2 3 0 286.30 167.45 16.42 o 3 3 0 2247.09 2523.59 44.40 o 4 3 0 771.15 637.61 21.81 o 5 3 0 231.25 212.04 17.16 o 6 3 0 406.60 382.88 16.92 o 7 3 0 427.61 462.72 18.34 o 8 3 0 426.26 434.67 22.87 o 9 3 0 222.35 233.06 21.25 o 10 3 0 26.84 -16.19 32.98 o 11 3 0 10.60 16.99 18.80 o 12 3 0 46.47 32.64 23.14 o 13 3 0 99.36 87.66 19.56 o 14 3 0 33.40 54.54 21.01 o 15 3 0 34.84 48.28 21.85 o 0 4 0 253.84 336.37 22.65 o 1 4 0 346.88 445.69 16.27 o 2 4 0 392.80 465.40 17.40 o 3 4 0 73.77 28.66 20.28 o 4 4 0 44.25 7.74 35.90 o 5 4 0 804.79 845.40 21.96 o 6 4 0 115.84 140.42 28.41 o 7 4 0 28.13 16.01 60.39 o 8 4 0 267.83 265.06 18.10 o 9 4 0 4.12 2.92 31.87 o 10 4 0 492.00 515.10 20.34 o 11 4 0 2.61 -13.37 29.96 o 12 4 0 79.93 107.89 32.26 o 13 4 0 90.48 116.04 44.23 o 14 4 0 16.64 49.64 28.69 o 1 5 0 147.36 156.86 16.21 o 2 5 0 24.23 53.46 19.69 o 3 5 0 252.05 262.65 31.99 o 4 5 0 269.31 218.90 17.85 o 5 5 0 898.20 869.24 27.39 o 6 5 0 275.42 246.58 19.29 o 7 5 0 363.20 363.57 27.10 o 8 5 0 79.25 60.96 21.06 o 9 5 0 0.36 22.97 29.80 o 10 5 0 269.82 255.16 24.30 o 11 5 0 38.36 47.98 31.57 o 12 5 0 20.71 35.37 34.43 o 13 5 0 3.00 -7.58 32.35 o 0 6 0 237.30 218.01 25.83 o 1 6 0 119.14 86.74 19.61 o 2 6 0 23.32 5.78 29.45 o 3 6 0 10.22 -19.87 32.56 o 4 6 0 118.76 83.33 22.91 o 5 6 0 113.42 161.22 23.07 o 6 6 0 5.52 3.03 46.74 o 7 6 0 14.83 13.79 30.48 o 8 6 0 4.84 -16.66 20.56 o 9 6 0 1.68 20.13 28.99 o 10 6 0 41.72 24.62 22.32 o 11 6 0 55.36 53.02 34.34 o 12 6 0 0.10 -1.43 59.31 o 1 7 0 150.17 133.03 16.29 o 2 7 0 5.50 5.00 32.60 o 3 7 0 8.08 -43.15 49.02 o 4 7 0 3.67 -16.04 31.54 o 5 7 0 50.81 57.07 32.73 o 6 7 0 6.09 26.02 19.53 o 7 7 0 8.40 -17.11 31.58 o 8 7 0 0.03 4.19 25.49 o 9 7 0 1.71 -2.72 21.39 o 10 7 0 133.06 147.50 19.21 o 11 7 0 37.79 -20.76 41.75 o 0 8 0 135.25 154.53 26.00 o 1 8 0 185.66 217.02 17.64 o 2 8 0 139.78 164.52 17.56 o 3 8 0 5.15 -17.80 32.25 o 4 8 0 75.31 59.01 34.34 o 5 8 0 30.10 24.56 32.58 o 6 8 0 109.29 89.45 24.48 o 7 8 0 48.51 22.78 36.97 o 8 8 0 3.74 33.55 55.37 o 9 8 0 0.88 -13.49 43.26 o 1 9 0 21.19 -28.96 39.75 o 2 9 0 28.90 13.56 23.32 o 3 9 0 14.09 54.38 33.77 o 4 9 0 1.56 14.88 80.59 o 5 9 0 0.02 62.41 35.45 o 6 9 0 2.34 17.66 48.92 o -16 1 1 1.08 19.02 41.79 o -15 1 1 41.79 67.45 44.89 o -14 1 1 1.23 -38.87 38.87 o -13 1 1 14.63 18.46 18.72 o -12 1 1 27.28 -1.21 45.15 o -11 1 1 0.48 38.95 37.32 o -10 1 1 179.21 158.33 24.06 o -9 1 1 105.54 -2.75 42.92 o -8 1 1 797.04 759.94 26.63 o -7 1 1 1384.32 1229.62 50.33 o -6 1 1 2463.13 2097.29 66.56 o -5 1 1 768.68 725.44 27.80 o -4 1 1 448.74 428.37 18.27 o -3 1 1 3011.72 2568.38 47.91 o -2 1 1 7294.59 6613.09 59.32 o -1 1 1 260.08 242.99 11.90 o 0 1 1 1788.74 1819.49 30.35 o 1 1 1 48.68 26.52 22.69 o 2 1 1 112.34 119.36 13.86 o 3 1 1 10.88 15.41 27.29 o 4 1 1 388.03 347.08 17.71 o 5 1 1 3636.34 3243.63 69.60 o 6 1 1 2.81 -45.02 45.02 o 7 1 1 259.71 249.00 22.39 o 8 1 1 1077.38 964.73 46.12 o 9 1 1 38.54 67.32 37.79 o 10 1 1 31.59 51.95 38.35 o 11 1 1 100.37 89.79 21.87 o 12 1 1 0.00 54.58 31.85 o 13 1 1 12.03 -39.00 39.00 o 14 1 1 3.13 -23.29 43.30 o 15 1 1 49.29 74.29 21.74 o -15 2 1 0.38 -22.77 49.15 o -14 2 1 96.71 145.88 23.80 o -13 2 1 11.80 19.02 42.48 o -12 2 1 1.25 31.03 40.72 o -11 2 1 57.94 79.03 21.82 o -10 2 1 523.66 468.79 28.12 o -9 2 1 614.75 659.32 28.99 o -8 2 1 36.91 71.92 21.56 o -7 2 1 792.98 781.95 35.55 o -6 2 1 632.16 634.52 24.82 o -5 2 1 58.05 184.58 21.44 o -4 2 1 797.18 783.73 30.31 o -3 2 1 2427.37 2195.63 52.50 o -2 2 1 72.81 58.63 15.89 o -1 2 1 1633.12 1796.27 42.51 o 0 2 1 7166.15 7487.42 71.30 o 1 2 1 27931.66 24544.71 129.82 o 2 2 1 2510.19 2367.13 51.93 o 3 2 1 294.53 236.66 18.18 o 4 2 1 381.23 399.32 23.69 o 5 2 1 796.60 753.01 29.87 o 6 2 1 39.05 1.25 43.17 o 7 2 1 163.99 170.09 20.62 o 8 2 1 47.81 -19.84 43.13 o 9 2 1 122.41 147.82 22.26 o 10 2 1 260.74 245.31 24.15 o 11 2 1 255.23 275.57 23.38 o 12 2 1 11.14 27.12 20.23 o 13 2 1 14.67 -32.67 39.51 o 14 2 1 0.37 26.04 37.02 o 15 2 1 39.37 32.02 40.76 o -15 3 1 45.09 11.62 51.01 o -14 3 1 85.16 21.91 51.44 o -13 3 1 36.35 -10.98 42.61 o -12 3 1 40.41 5.64 45.45 o -11 3 1 2.79 -46.23 46.23 o -10 3 1 1087.33 1073.33 43.34 o -9 3 1 261.37 234.16 25.70 o -8 3 1 439.06 487.68 26.74 o -7 3 1 443.47 526.12 25.62 o -6 3 1 74.58 50.66 42.23 o -5 3 1 733.13 670.01 28.74 o -4 3 1 471.37 347.18 28.51 o -3 3 1 7.35 206.21 20.49 o -2 3 1 142.26 57.39 40.86 o -1 3 1 270.25 286.21 18.56 o 0 3 1 1458.73 1565.39 47.87 o 1 3 1 162.56 206.28 19.07 o 2 3 1 1082.93 904.79 35.41 o 3 3 1 1298.10 1377.69 49.18 o 4 3 1 1709.29 1672.09 61.37 o 5 3 1 43.04 39.51 43.00 o 6 3 1 378.77 312.59 24.55 o 7 3 1 231.89 216.69 22.99 o 8 3 1 202.01 206.99 23.81 o 9 3 1 41.00 1.98 46.70 o 10 3 1 8.94 -4.00 42.78 o 11 3 1 69.58 73.82 22.21 o 12 3 1 0.03 53.03 28.32 o 13 3 1 15.92 -14.81 45.11 o 14 3 1 0.73 46.79 39.47 o 15 3 1 23.07 49.37 39.43 o -14 4 1 8.02 2.80 44.38 o -13 4 1 2.57 33.27 43.60 o -12 4 1 75.20 -3.27 51.05 o -11 4 1 158.76 211.36 24.88 o -10 4 1 998.66 963.19 35.15 o -9 4 1 282.49 266.84 25.57 o -8 4 1 99.73 26.47 47.18 o -7 4 1 140.52 193.24 23.98 o -6 4 1 24.97 36.67 43.90 o -5 4 1 6.41 36.97 41.62 o -4 4 1 899.61 903.71 37.23 o -3 4 1 92.43 68.36 43.56 o -2 4 1 621.55 707.13 26.19 o -1 4 1 13.68 18.46 39.99 o 0 4 1 2097.23 2577.71 68.18 o 1 4 1 0.33 43.34 38.05 o 2 4 1 89.21 1.64 46.23 o 3 4 1 596.41 581.58 28.04 o 4 4 1 11.28 -3.01 39.25 o 5 4 1 2356.52 2359.41 73.64 o 6 4 1 1222.15 1097.42 41.12 o 7 4 1 1131.84 1111.09 29.12 o 8 4 1 993.37 998.52 37.18 o 9 4 1 32.81 25.18 42.01 o 10 4 1 524.97 469.88 29.02 o 11 4 1 65.38 25.83 48.42 o 12 4 1 72.94 68.87 22.55 o 13 4 1 67.21 116.35 23.50 o 14 4 1 18.63 73.00 37.27 o -13 5 1 55.56 72.74 48.25 o -12 5 1 195.70 299.91 27.72 o -11 5 1 11.32 41.19 41.36 o -10 5 1 521.94 591.26 29.80 o -9 5 1 59.01 13.30 45.97 o -8 5 1 58.09 68.40 23.20 o -7 5 1 239.04 243.88 25.14 o -6 5 1 1.21 -12.09 45.75 o -5 5 1 274.12 252.21 26.78 o -4 5 1 199.43 200.23 25.14 o -3 5 1 7.61 49.54 41.19 o -2 5 1 227.27 208.63 23.59 o -1 5 1 53.54 65.81 37.10 o 0 5 1 1.26 43.00 38.78 o 1 5 1 6.26 36.67 37.88 o 2 5 1 1627.67 1607.28 66.16 o 3 5 1 1061.23 1080.78 46.80 o 4 5 1 505.38 482.72 27.26 o 5 5 1 254.66 188.36 26.31 o 6 5 1 207.66 171.73 23.76 o 7 5 1 129.58 40.76 49.33 o 8 5 1 11.95 22.85 41.32 o 9 5 1 0.00 -44.59 44.59 o 10 5 1 66.46 62.50 47.43 o 11 5 1 1.53 7.79 39.99 o 12 5 1 0.28 -10.11 41.49 o 13 5 1 1.01 4.69 40.46 o -12 6 1 29.30 66.97 48.68 o -11 6 1 2.45 -42.05 49.88 o -10 6 1 8.75 -44.07 51.05 o -9 6 1 75.27 39.47 48.04 o -8 6 1 103.98 95.13 24.62 o -7 6 1 142.82 87.34 25.31 o -6 6 1 0.10 47.60 45.19 o -5 6 1 688.53 742.91 30.02 o -4 6 1 401.53 391.01 27.47 o -3 6 1 168.85 202.16 23.55 o -2 6 1 166.36 188.21 22.86 o -1 6 1 1.41 -40.29 40.29 o 0 6 1 694.30 620.55 28.90 o 1 6 1 637.23 630.50 28.34 o 2 6 1 163.57 174.78 23.12 o 3 6 1 258.83 250.87 26.05 o 4 6 1 11.05 -47.52 47.52 o 5 6 1 318.56 316.23 26.22 o 6 6 1 210.48 260.71 24.84 o 7 6 1 81.59 91.64 23.85 o 8 6 1 17.71 -3.92 43.30 o 9 6 1 29.58 37.45 42.05 o 10 6 1 116.36 91.90 51.44 o 11 6 1 14.00 -47.43 47.43 o 12 6 1 18.32 -58.32 58.32 o -11 7 1 5.37 44.38 53.76 o -10 7 1 10.93 23.80 50.53 o -9 7 1 41.26 43.64 49.41 o -8 7 1 156.97 163.71 29.57 o -7 7 1 376.94 407.34 30.57 o -6 7 1 207.35 252.01 26.95 o -5 7 1 187.36 210.89 26.17 o -4 7 1 3.20 -2.02 42.31 o -3 7 1 128.94 96.55 49.20 o -2 7 1 222.85 246.98 24.15 o -1 7 1 19.77 19.28 43.30 o 0 7 1 6.36 76.83 42.31 o 1 7 1 128.57 136.67 23.72 o 2 7 1 74.19 77.01 41.54 o 3 7 1 0.02 3.14 40.46 o 4 7 1 164.47 188.59 25.18 o 5 7 1 3.49 -9.04 42.65 o 6 7 1 16.79 -32.45 47.22 o 7 7 1 30.10 -32.24 45.19 o 8 7 1 170.49 71.67 55.14 o 9 7 1 53.55 74.03 24.53 o 10 7 1 0.03 -37.02 50.66 o 11 7 1 24.08 -50.62 53.11 o -9 8 1 2.48 67.27 51.39 o -8 8 1 1.13 32.02 48.55 o -7 8 1 7.23 4.82 53.63 o -6 8 1 0.30 39.08 51.30 o -5 8 1 314.38 275.27 29.66 o -4 8 1 14.23 -20.40 44.25 o -3 8 1 42.48 5.68 43.90 o -2 8 1 4.57 14.85 40.98 o -1 8 1 13.34 -13.73 48.55 o 0 8 1 128.17 132.32 25.44 o 1 8 1 136.89 85.75 26.65 o 2 8 1 58.18 86.00 46.79 o 3 8 1 102.33 72.44 26.77 o 4 8 1 0.38 -49.02 49.02 o 5 8 1 95.86 67.11 53.12 o 6 8 1 19.82 12.01 49.89 o 7 8 1 0.48 1.64 45.80 o 8 8 1 15.32 37.70 47.00 o 9 8 1 14.23 32.24 25.22 o -6 9 1 3.10 36.89 55.57 o -5 9 1 5.09 -5.25 58.36 o -4 9 1 18.26 64.61 52.60 o -3 9 1 42.09 68.74 45.75 o -2 9 1 9.10 40.63 47.13 o -1 9 1 12.50 71.45 41.71 o 0 9 1 40.74 55.22 49.97 o 1 9 1 20.80 15.62 51.65 o 2 9 1 13.43 40.29 48.85 o 3 9 1 15.49 52.08 47.04 o 4 9 1 10.48 -54.71 54.71 o 5 9 1 89.49 101.32 28.62 o -16 0 2 5.23 -23.33 39.17 o -15 0 2 136.70 161.42 25.57 o -14 0 2 3.67 53.72 34.00 o -13 0 2 92.80 103.48 22.60 o -12 0 2 178.17 164.31 23.07 o -11 0 2 0.92 -44.98 44.98 o -10 0 2 6794.46 6146.52 116.15 o -9 0 2 360.37 339.74 24.72 o -8 0 2 2145.48 1704.20 63.19 o -7 0 2 75.95 69.95 33.19 o -6 0 2 123.84 345.65 30.69 o -5 0 2 275.70 321.14 26.05 o -4 0 2 2411.95 2559.00 63.75 o -3 0 2 107.95 134.29 19.94 o -2 0 2 7370.98 7292.82 67.18 o -1 0 2 458.93 375.43 18.78 o 0 0 2 4171.42 4406.83 41.44 o 1 0 2 9057.45 9502.36 66.85 o 2 0 2 19196.05 18270.42 106.23 o 3 0 2 1193.16 1131.03 42.67 o 4 0 2 186.59 183.69 18.64 o 5 0 2 329.33 233.86 26.83 o 6 0 2 8.25 -7.06 41.23 o 7 0 2 570.80 525.22 24.55 o 8 0 2 2.32 7.27 38.44 o 9 0 2 186.54 201.04 22.39 o 10 0 2 282.53 289.62 23.51 o 11 0 2 8.92 -12.57 37.45 o 12 0 2 420.03 340.11 25.36 o 13 0 2 430.14 572.99 27.73 o 14 0 2 7.93 -42.74 42.74 o 15 0 2 30.38 55.44 21.05 o -16 1 2 1.36 -6.59 21.99 o -15 1 2 79.30 68.83 47.43 o -14 1 2 217.39 230.91 24.84 o -13 1 2 323.65 340.16 24.32 o -12 1 2 25.34 3.96 43.95 o -11 1 2 176.10 145.55 22.43 o -10 1 2 627.95 570.63 30.02 o -9 1 2 64.69 94.74 20.92 o -8 1 2 1013.29 935.87 33.23 o -7 1 2 1713.88 1456.47 62.52 o -6 1 2 3082.55 2614.10 68.23 o -5 1 2 9302.37 8119.88 91.87 o -4 1 2 8295.31 7522.58 80.19 o -3 1 2 6114.11 5585.18 63.45 o -2 1 2 15151.68 14709.06 86.99 o -1 1 2 17.52 32.54 21.78 o 0 1 2 10750.54 11670.99 68.95 o 1 1 2 2683.61 2781.06 41.17 o 2 1 2 376.47 360.78 15.82 o 3 1 2 263.01 245.89 16.15 o 4 1 2 230.50 174.66 17.61 o 5 1 2 3768.38 3679.94 70.76 o 6 1 2 82.99 228.66 20.15 o 8 1 2 2695.58 2414.48 73.45 o 9 1 2 2210.12 2349.41 74.13 o 10 1 2 1058.19 1013.97 43.04 o 11 1 2 284.47 330.81 25.10 o 12 1 2 91.30 108.90 21.52 o 13 1 2 105.91 77.22 43.60 o 14 1 2 92.76 88.76 45.24 o 15 1 2 42.69 48.12 42.87 o -16 2 2 0.56 -19.93 38.56 o -15 2 2 3.42 8.26 46.70 o -14 2 2 4.61 71.49 41.92 o -13 2 2 0.82 -17.95 38.52 o -12 2 2 0.14 -19.50 36.89 o -11 2 2 77.99 52.47 22.56 o -10 2 2 432.83 433.70 26.44 o -9 2 2 708.56 747.91 32.78 o -8 2 2 34.45 43.21 37.83 o -7 2 2 7.14 11.75 40.80 o -6 2 2 412.28 406.82 23.77 o -5 2 2 691.95 873.41 38.18 o -4 2 2 237.90 281.79 19.12 o -3 2 2 1805.05 1575.46 45.86 o -2 2 2 1071.20 1210.18 41.09 o -1 2 2 5535.13 6684.64 70.20 o 0 2 2 14348.18 16019.99 104.11 o 1 2 2 2304.43 2320.15 48.59 o 2 2 2 362.58 413.51 18.48 o 3 2 2 1580.07 1531.19 47.55 o 4 2 2 472.11 548.65 25.33 o 5 2 2 10.10 -45.02 45.02 o 6 2 2 96.57 -20.71 44.34 o 7 2 2 12.24 10.03 38.44 o 8 2 2 450.20 385.76 24.80 o 9 2 2 8.47 -43.21 46.57 o 10 2 2 15.50 25.18 38.01 o 11 2 2 10.91 30.04 38.01 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