#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181254 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233297.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_2233297_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; Acridin-10-ium 6-carboxypyridine-2-carboxylate ; _journal_coeditor_code SU2350 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o196 _journal_volume 68 _journal_year 2012 _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 105.582 _cell_angle_gamma 90.000 _cell_length_a 16.6817 _cell_length_b 8.2872 _cell_length_c 23.7289 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7497 _cod_data_source_file su2350Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (H-acr)(H-dipic)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 442.29 _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 2 0 0 113.12 249.12 14.61 o 4 0 0 30.99 34.40 9.46 o 6 0 0 112.41 109.45 13.90 o 8 0 0 93.19 93.46 16.40 o 10 0 0 481.13 458.31 35.03 o 12 0 0 564.14 511.78 41.14 o 14 0 0 1358.37 1316.38 91.06 o 16 0 0 1534.58 1091.63 153.01 o 18 0 0 1324.75 1585.06 194.53 o 1 1 0 127.17 144.68 10.56 o 3 1 0 15775.45 15820.23 137.47 o 5 1 0 6610.27 6685.02 61.68 o 7 1 0 3866.74 3828.71 53.36 o 9 1 0 805.61 777.24 28.64 o 11 1 0 479.41 444.02 22.67 o 13 1 0 5502.00 5706.30 110.35 o 15 1 0 20.14 10.19 17.63 o 17 1 0 0.73 7.71 22.94 o 19 1 0 248.16 85.67 79.08 o 21 1 0 195.14 -21.29 36.89 o 0 2 0 882.93 732.63 52.59 o 2 2 0 6825.83 6467.72 85.57 o 4 2 0 1411.96 1406.48 30.50 o 6 2 0 423.75 395.10 34.50 o 8 2 0 301.21 278.88 21.27 o 10 2 0 142.19 131.74 17.43 o 12 2 0 0.38 4.00 12.66 o 14 2 0 370.51 386.67 44.26 o 16 2 0 66.59 97.87 26.06 o 18 2 0 59.30 56.30 37.84 o 20 2 0 60.52 5.00 35.50 o 1 3 0 4.51 0.84 9.34 o 3 3 0 4284.23 4223.60 83.32 o 5 3 0 240.78 276.13 19.87 o 7 3 0 398.67 315.96 34.85 o 9 3 0 1025.38 1052.38 55.79 o 11 3 0 1910.38 1975.49 81.30 o 13 3 0 749.15 756.55 48.76 o 15 3 0 84.29 73.26 24.48 o 17 3 0 250.57 221.66 39.68 o 19 3 0 220.93 97.42 164.18 o 0 4 0 282.19 328.56 51.00 o 2 4 0 836.06 684.39 60.10 o 4 4 0 7.37 14.03 15.24 o 6 4 0 2969.62 3134.89 70.95 o 8 4 0 16.71 8.08 13.90 o 10 4 0 41.61 57.49 19.53 o 12 4 0 31.29 7.62 16.47 o 14 4 0 0.11 24.83 16.06 o 16 4 0 86.57 86.84 28.04 o 18 4 0 52.02 80.08 28.48 o 1 5 0 473.44 378.21 49.22 o 3 5 0 581.85 508.02 38.48 o 5 5 0 3130.04 3116.58 73.74 o 7 5 0 293.30 249.54 51.08 o 9 5 0 152.22 131.37 28.21 o 11 5 0 1388.13 1388.82 76.31 o 13 5 0 277.41 245.40 41.86 o 15 5 0 0.35 25.82 19.90 o 17 5 0 68.30 51.84 25.67 o 19 5 0 62.99 141.17 32.08 o 0 6 0 1460.24 1644.37 130.47 o 2 6 0 54.55 38.75 34.99 o 4 6 0 798.10 829.35 50.88 o 6 6 0 946.11 879.97 66.65 o 8 6 0 191.19 137.82 38.74 o 10 6 0 116.46 140.54 32.92 o 12 6 0 45.09 34.45 22.16 o 14 6 0 119.60 132.61 34.49 o 16 6 0 12.99 38.43 22.55 o 18 6 0 280.84 417.91 118.61 o 1 7 0 408.70 466.24 41.46 o 3 7 0 658.31 559.95 38.92 o 5 7 0 136.86 134.87 35.84 o 7 7 0 1735.57 1807.01 102.67 o 9 7 0 321.85 312.53 52.99 o 11 7 0 10.37 -0.44 24.11 o 13 7 0 0.29 32.78 27.94 o 15 7 0 11.45 1.13 20.20 o 0 8 0 1435.35 1548.31 107.57 o 2 8 0 11.73 20.35 18.94 o 4 8 0 0.04 -5.25 21.03 o 6 8 0 36.55 10.49 22.30 o 8 8 0 41.85 18.18 26.66 o 10 8 0 13.80 40.41 33.85 o 12 8 0 303.56 362.36 84.38 o 14 8 0 144.61 299.39 46.15 o 1 9 0 19.30 17.49 19.66 o 3 9 0 46.46 58.27 29.15 o 5 9 0 383.17 414.03 65.91 o 7 9 0 17.87 11.27 24.73 o 9 9 0 0.80 8.22 23.42 o 11 9 0 1.98 8.93 30.44 o 2 10 0 6.06 15.37 28.42 o 4 10 0 3.93 -20.58 23.59 o 6 10 0 70.80 124.04 38.90 o 8 10 0 181.85 94.90 40.87 o 1 11 0 56.92 21.94 64.05 o -21 1 1 56.58 -51.10 51.10 o -19 1 1 167.13 37.17 52.59 o -17 1 1 664.40 589.74 80.57 o -15 1 1 741.82 765.56 55.11 o -13 1 1 3386.49 3313.32 74.43 o -11 1 1 23.41 20.17 8.45 o -9 1 1 1594.34 1442.70 43.51 o -7 1 1 2986.39 2864.41 63.19 o -5 1 1 3160.84 3132.34 32.72 o -3 1 1 1.44 12.85 8.27 o -1 1 1 6.59 27.65 4.88 o 1 1 1 217.08 242.23 10.71 o 3 1 1 17460.81 18176.42 92.44 o 5 1 1 17609.22 17272.52 102.74 o 7 1 1 1693.01 1754.64 35.96 o 9 1 1 544.15 508.06 22.54 o 11 1 1 793.79 767.53 33.45 o 13 1 1 3866.83 3989.20 93.82 o 15 1 1 42.41 54.28 22.53 o 17 1 1 98.13 98.57 44.32 o 19 1 1 515.55 414.35 121.58 o 21 1 1 129.43 38.36 43.84 o -20 2 1 8.16 45.51 47.94 o -18 2 1 712.27 901.97 106.23 o -16 2 1 141.38 162.74 32.68 o -14 2 1 234.65 224.17 30.70 o -12 2 1 145.76 140.03 27.77 o -10 2 1 214.91 198.93 18.51 o -8 2 1 199.86 173.16 19.55 o -6 2 1 220.45 216.20 28.11 o -4 2 1 24.76 22.48 9.65 o -2 2 1 29554.42 29627.34 154.08 o 0 2 1 434.40 333.06 78.19 o 2 2 1 58.30 82.15 12.03 o 4 2 1 958.38 922.63 26.31 o 6 2 1 2839.97 2828.86 72.40 o 8 2 1 5941.90 6168.82 94.62 o 10 2 1 974.74 919.19 31.67 o 12 2 1 577.56 511.04 37.80 o 14 2 1 497.62 451.78 47.84 o 16 2 1 1.21 38.74 18.20 o 18 2 1 131.52 215.09 58.03 o 20 2 1 39.03 37.14 38.93 o -19 3 1 38.33 53.12 37.08 o -17 3 1 168.38 175.42 36.13 o -15 3 1 201.35 137.73 26.22 o -13 3 1 0.55 -4.98 15.15 o -11 3 1 2070.51 2077.24 82.82 o -9 3 1 911.04 961.84 62.07 o -7 3 1 14820.55 15716.21 227.02 o -5 3 1 1109.64 1090.10 34.60 o -3 3 1 2042.42 2272.11 46.55 o -1 3 1 4632.37 4728.98 107.54 o 1 3 1 651.35 752.90 44.30 o 3 3 1 3238.94 3305.06 73.44 o 5 3 1 707.51 642.02 26.58 o 7 3 1 359.69 378.34 32.72 o 9 3 1 1000.30 1183.39 58.75 o 11 3 1 1984.21 2040.28 82.55 o 13 3 1 1451.74 1494.97 76.38 o 15 3 1 20.32 -13.10 17.55 o 17 3 1 5.71 23.86 20.83 o 19 3 1 58.64 23.18 38.79 o -20 4 1 220.14 149.25 188.40 o -18 4 1 64.71 49.96 24.57 o -16 4 1 10.74 8.12 16.59 o -14 4 1 7.59 -7.67 16.69 o -12 4 1 131.50 98.15 28.48 o -10 4 1 95.48 84.98 32.25 o -8 4 1 580.91 584.01 50.16 o -6 4 1 7245.96 7728.90 152.57 o -4 4 1 266.60 283.95 21.08 o -2 4 1 4283.90 4493.44 96.27 o 0 4 1 21841.04 24405.96 287.03 o 2 4 1 5038.87 5601.58 257.98 o 4 4 1 465.06 468.41 37.75 o 6 4 1 2428.56 2499.00 57.85 o 8 4 1 44.91 85.37 20.84 o 10 4 1 28.47 7.97 16.65 o 12 4 1 655.10 691.13 53.38 o 14 4 1 143.38 123.76 27.70 o 16 4 1 146.48 162.40 34.13 o 18 4 1 15.03 42.01 22.50 o -19 5 1 14.16 43.89 27.41 o -17 5 1 59.16 41.54 23.59 o -15 5 1 141.14 131.19 34.08 o -13 5 1 14.35 9.22 18.97 o -11 5 1 107.46 123.88 29.00 o -9 5 1 13.63 31.24 20.83 o -7 5 1 304.49 302.35 42.19 o -5 5 1 0.00 3.33 8.87 o -3 5 1 132.81 144.44 21.57 o -1 5 1 810.93 924.47 51.07 o 1 5 1 84.68 85.99 34.40 o 3 5 1 8.23 -7.76 11.09 o 5 5 1 347.06 272.60 31.73 o 7 5 1 2907.81 2822.38 110.59 o 9 5 1 1419.98 1476.00 74.14 o 11 5 1 2.18 3.68 15.99 o 13 5 1 159.68 149.04 31.99 o 15 5 1 639.78 692.23 66.19 o 17 5 1 49.24 16.25 25.30 o -18 6 1 0.76 71.88 25.16 o -16 6 1 107.03 100.79 28.01 o -14 6 1 12.27 -14.19 20.22 o -12 6 1 274.63 308.12 48.42 o -10 6 1 243.53 217.90 39.74 o -8 6 1 41.05 94.30 47.84 o -6 6 1 202.01 187.20 46.82 o -4 6 1 1325.33 1369.04 59.85 o -2 6 1 1484.21 1527.71 70.82 o 0 6 1 13.13 -9.08 10.82 o 2 6 1 65.86 64.80 22.71 o 4 6 1 2466.88 2354.93 80.88 o 6 6 1 3844.81 3821.93 135.68 o 8 6 1 1514.10 1536.19 91.93 o 10 6 1 5.00 10.91 21.08 o 12 6 1 43.54 26.66 21.19 o 14 6 1 10.45 -7.16 18.44 o 16 6 1 361.25 406.16 58.54 o -15 7 1 5.76 -11.77 23.15 o -13 7 1 41.08 77.57 31.26 o -11 7 1 73.28 53.95 28.89 o -9 7 1 219.68 179.85 51.34 o -7 7 1 66.35 36.52 28.51 o -5 7 1 29.54 11.27 38.94 o -3 7 1 641.68 631.68 43.38 o -1 7 1 660.60 681.08 58.23 o 1 7 1 809.94 836.87 60.55 o 3 7 1 9.30 28.08 14.30 o 5 7 1 2906.19 2987.08 127.14 o 7 7 1 431.13 424.65 57.09 o 9 7 1 120.31 158.07 39.34 o 11 7 1 82.22 55.81 27.20 o 13 7 1 10.50 10.32 27.43 o 15 7 1 92.59 121.67 37.36 o -14 8 1 27.44 44.20 27.17 o -12 8 1 60.31 102.66 34.30 o -10 8 1 490.95 419.58 77.08 o -8 8 1 71.85 54.51 40.50 o -6 8 1 1.34 -7.21 21.09 o -4 8 1 877.95 808.89 72.45 o -2 8 1 210.72 189.27 33.04 o 0 8 1 16.84 4.73 16.57 o 2 8 1 106.25 92.23 21.19 o 4 8 1 2.79 -6.14 20.65 o 6 8 1 2.46 26.45 24.52 o 8 8 1 65.38 112.37 35.82 o 10 8 1 20.21 29.32 27.83 o 12 8 1 44.68 51.02 27.59 o 14 8 1 0.11 -23.69 23.69 o -11 9 1 158.70 61.48 39.42 o -9 9 1 127.37 68.09 59.90 o -7 9 1 108.84 116.71 35.15 o -5 9 1 454.54 531.84 68.77 o -3 9 1 11.05 -7.38 23.89 o -1 9 1 1.31 -10.65 18.16 o 1 9 1 21.08 23.96 19.67 o 3 9 1 36.63 61.85 29.86 o 5 9 1 5.93 2.70 24.29 o 7 9 1 17.29 36.47 25.21 o 9 9 1 220.15 56.98 47.68 o 11 9 1 0.52 -11.94 38.57 o -8 10 1 18.04 6.44 29.35 o -6 10 1 552.16 654.72 71.55 o -4 10 1 501.84 617.28 71.13 o -2 10 1 74.87 86.83 32.25 o 0 10 1 2.48 -25.30 40.53 o 2 10 1 19.57 21.44 28.66 o 4 10 1 230.27 269.52 49.91 o 6 10 1 92.84 177.62 47.14 o 8 10 1 7.45 -2.53 51.30 o -1 11 1 445.38 501.54 146.68 o 1 11 1 11.29 6.92 50.02 o -20 0 2 27.38 -34.20 34.20 o -18 0 2 63.74 43.49 42.50 o -16 0 2 244.34 211.13 86.79 o -14 0 2 3539.12 3623.27 109.93 o -12 0 2 39.23 45.80 12.98 o -10 0 2 10.35 8.42 10.40 o -8 0 2 6882.91 7369.26 248.99 o -6 0 2 9322.43 9629.69 306.71 o -4 0 2 590.45 518.44 41.81 o -2 0 2 41933.23 41792.37 377.49 o 2 0 2 88509.85 83388.50 296.77 o 4 0 2 2573.55 2672.68 57.45 o 6 0 2 1337.01 1230.72 45.90 o 8 0 2 21.65 23.58 11.66 o 10 0 2 4.35 1.15 17.11 o 12 0 2 283.92 296.73 35.96 o 14 0 2 417.33 396.51 76.80 o 16 0 2 64.76 -17.79 29.26 o 18 0 2 557.77 494.02 125.53 o -21 1 2 101.99 -19.06 36.33 o -19 1 2 367.68 172.50 126.92 o -17 1 2 7.04 30.69 30.12 o -15 1 2 694.55 653.73 43.66 o -13 1 2 4057.99 4330.49 83.72 o -11 1 2 859.98 804.32 31.55 o -9 1 2 859.66 897.67 31.81 o -7 1 2 656.59 599.58 21.64 o -5 1 2 187.80 149.83 12.53 o -3 1 2 1060.01 979.64 24.35 o -1 1 2 3274.52 3111.04 37.74 o 1 1 2 0.31 1.98 4.14 o 3 1 2 1442.35 1279.28 24.53 o 5 1 2 2417.55 2653.21 40.46 o 7 1 2 20201.24 21748.39 142.62 o 9 1 2 1837.06 1698.01 44.55 o 11 1 2 1105.32 1065.58 39.04 o 13 1 2 50.63 40.91 15.15 o 15 1 2 1085.03 949.21 73.82 o 17 1 2 136.95 61.47 42.40 o 19 1 2 19.55 30.40 31.03 o -20 2 2 82.73 24.22 37.42 o -18 2 2 279.11 414.36 85.74 o -16 2 2 258.29 251.04 33.85 o -14 2 2 0.99 -3.93 14.40 o -12 2 2 655.31 563.71 43.17 o -10 2 2 3618.13 3756.47 70.00 o -8 2 2 3885.25 4103.70 113.45 o -6 2 2 1300.25 1263.63 56.07 o -4 2 2 1366.17 1326.22 37.04 o -2 2 2 50091.13 50452.06 230.70 o 0 2 2 5146.83 5376.40 98.47 o 2 2 2 167.86 242.10 16.66 o 4 2 2 1526.83 1423.89 35.25 o 6 2 2 3280.38 3330.06 56.20 o 8 2 2 2521.48 2716.14 46.64 o 10 2 2 56.65 51.06 11.80 o 12 2 2 882.43 920.66 68.45 o 14 2 2 1769.29 1769.19 84.18 o 16 2 2 31.14 11.52 25.54 o 18 2 2 77.22 67.35 50.51 o 20 2 2 9.19 17.43 36.46 o -19 3 2 86.63 37.12 33.98 o -17 3 2 215.34 183.79 31.90 o -15 3 2 53.75 11.17 20.37 o -13 3 2 4.71 -4.05 26.08 o -11 3 2 989.13 958.44 66.63 o -9 3 2 3676.32 3839.52 122.18 o -7 3 2 226.87 237.36 32.77 o -5 3 2 1563.88 1431.61 41.28 o -3 3 2 4200.55 4114.71 74.78 o -1 3 2 162.49 123.75 19.24 o 1 3 2 1836.63 1976.05 66.27 o 3 3 2 640.27 716.21 32.11 o 5 3 2 5061.06 5390.45 78.67 o 7 3 2 4704.71 4635.38 107.06 o 9 3 2 387.86 425.46 37.00 o 11 3 2 3884.20 3923.33 103.32 o 13 3 2 1293.53 1414.68 75.76 o 15 3 2 27.57 3.24 19.53 o 17 3 2 92.01 104.01 41.63 o 19 3 2 24.55 41.82 40.57 o -20 4 2 85.18 133.33 48.68 o -18 4 2 8.88 4.65 17.96 o -16 4 2 58.31 58.14 21.77 o -14 4 2 35.21 61.19 21.77 o -12 4 2 366.49 400.72 44.23 o -10 4 2 53.19 45.56 21.11 o -8 4 2 69.25 71.41 21.60 o -6 4 2 6028.74 6326.26 98.65 o -4 4 2 1188.30 1303.29 54.88 o -2 4 2 1009.01 1031.99 46.43 o 0 4 2 426.38 405.52 31.62 o 2 4 2 2101.19 1976.80 59.87 o 4 4 2 2291.62 2304.01 75.39 o 6 4 2 185.06 226.19 19.98 o 8 4 2 11.48 7.85 13.40 o 10 4 2 0.19 6.38 18.55 o 12 4 2 12.08 11.11 14.98 o 14 4 2 86.63 137.31 29.98 o 16 4 2 278.50 250.41 43.92 o 18 4 2 83.53 32.55 30.70 o -19 5 2 234.47 234.14 44.76 o -17 5 2 44.68 -6.43 19.47 o -15 5 2 347.83 275.16 47.05 o -13 5 2 604.24 580.27 55.07 o -11 5 2 55.25 69.48 34.20 o -9 5 2 520.50 512.31 58.46 o -7 5 2 89.79 53.85 23.03 o -5 5 2 20.09 12.29 13.37 o -3 5 2 817.55 813.29 41.63 o -1 5 2 1310.57 1269.01 59.41 o 1 5 2 2202.29 2414.89 84.64 o 3 5 2 1.79 10.73 9.38 o 5 5 2 13.63 9.96 10.35 o 7 5 2 72.42 129.90 32.26 o 9 5 2 760.40 715.10 53.14 o 11 5 2 2330.05 2223.59 98.28 o 13 5 2 1646.01 1693.97 90.74 o 15 5 2 0.37 15.08 19.84 o 17 5 2 60.93 48.48 38.58 o -18 6 2 12.58 41.15 25.83 o -16 6 2 17.90 15.37 24.21 o -14 6 2 295.16 274.92 48.34 o -12 6 2 910.76 971.11 70.86 o -10 6 2 1226.20 1281.79 107.85 o -8 6 2 15.54 89.23 32.16 o -6 6 2 21.47 3.59 25.01 o -4 6 2 334.28 344.64 31.05 o -2 6 2 10.55 8.90 13.41 o 0 6 2 48.25 38.97 15.26 o 2 6 2 67.54 81.66 18.73 o 4 6 2 6.95 12.24 13.90 o 6 6 2 5124.04 5574.96 162.31 o 8 6 2 2849.54 2991.45 125.25 o 10 6 2 962.57 1074.83 79.22 o 12 6 2 99.75 104.70 28.46 o 14 6 2 56.51 55.77 26.36 o 16 6 2 0.01 5.01 21.95 o -15 7 2 89.42 129.86 32.79 o -13 7 2 225.39 195.96 47.23 o -11 7 2 130.96 131.01 39.36 o -9 7 2 56.06 23.57 23.37 o -7 7 2 717.93 735.49 82.47 o -5 7 2 513.84 456.79 75.43 o -3 7 2 14.51 -6.60 11.83 o -1 7 2 133.40 113.77 28.08 o 1 7 2 13.21 20.05 19.41 o 3 7 2 1583.09 1674.97 74.22 o 5 7 2 74.00 54.13 25.26 o 7 7 2 946.50 1071.42 78.49 o 9 7 2 362.49 408.41 61.89 o 11 7 2 95.16 85.63 35.99 o 13 7 2 30.99 92.50 33.58 o 15 7 2 98.75 154.14 39.85 o -14 8 2 40.34 63.48 29.04 o -12 8 2 63.15 30.86 30.50 o -10 8 2 349.31 362.89 60.56 o -8 8 2 84.18 106.74 34.71 o -6 8 2 14.83 -1.49 22.75 o -4 8 2 324.57 270.64 91.53 o -2 8 2 2.31 15.45 18.56 o 0 8 2 724.04 741.29 90.54 o 2 8 2 215.87 192.73 31.51 o 4 8 2 479.16 439.38 59.10 o 6 8 2 134.95 94.69 71.11 o 8 8 2 199.05 238.47 50.07 o 10 8 2 758.99 345.32 221.65 o 12 8 2 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