#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234519.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_2234519_Fobs loop_ _publ_author_name 'Kulkarni, Amol A.' 'King, Christopher' 'Butcher, Ray J.' 'Fortunak, Joseph M. D.' _publ_section_title ; 4,7-Dichloroquinoline ; _journal_coeditor_code BT5833 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1498 _journal_volume 68 _journal_year 2012 _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 96.610 _cell_angle_gamma 90.000 _cell_length_a 18.2243 _cell_length_b 3.8253 _cell_length_c 23.6216 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7951 _[local]_cod_data_source_file bt5833Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4-7dcq in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 231.95 _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 1139.54 1644.17 60.63 o 4 0 0 6244.20 5979.55 148.31 o 6 0 0 6970.56 7985.94 864.02 o 8 0 0 1163.36 1145.48 127.24 o 10 0 0 1447.67 1368.46 165.14 o 12 0 0 59.00 71.62 41.23 o 14 0 0 387.64 314.36 35.42 o 16 0 0 2327.75 1929.32 205.05 o 18 0 0 162.98 196.60 78.91 o 20 0 0 100.67 84.64 26.94 o 22 0 0 262.40 131.92 19.53 o 1 1 0 12.24 17.38 13.34 o 2 1 0 511.52 555.67 89.63 o 4 1 0 14023.05 18327.09 2101.82 o 5 1 0 1125.93 1324.27 103.61 o 6 1 0 1277.47 1560.57 150.90 o 7 1 0 3508.59 4180.14 257.41 o 8 1 0 5754.17 6637.28 341.48 o 9 1 0 1303.95 1739.30 187.28 o 10 1 0 209.35 205.30 73.71 o 11 1 0 2906.11 3398.30 288.21 o 12 1 0 78.95 81.14 51.64 o 13 1 0 66.43 46.60 19.03 o 14 1 0 42.50 39.28 12.35 o 15 1 0 235.08 182.63 29.69 o 16 1 0 72.10 41.17 26.42 o 17 1 0 320.38 435.64 104.88 o 18 1 0 8.96 -6.68 12.70 o 19 1 0 44.13 46.69 23.91 o 20 1 0 0.81 16.19 18.04 o 21 1 0 213.68 202.67 32.90 o 22 1 0 92.22 33.85 9.26 o 0 2 0 6.22 28.41 37.97 o 1 2 0 1686.60 1488.31 204.48 o 2 2 0 114.05 85.81 47.61 o 3 2 0 1912.68 1823.12 155.65 o 4 2 0 474.23 500.35 83.62 o 5 2 0 4198.82 4364.62 243.72 o 6 2 0 285.61 276.98 56.01 o 7 2 0 289.68 252.41 78.17 o 8 2 0 1143.38 719.81 141.14 o 9 2 0 177.92 91.09 50.14 o 10 2 0 257.20 248.02 40.18 o 11 2 0 744.82 699.94 39.75 o 12 2 0 1598.92 1412.20 91.54 o 13 2 0 380.17 408.75 30.66 o 14 2 0 268.59 322.11 27.93 o 15 2 0 79.56 90.56 12.98 o 16 2 0 117.59 128.78 21.43 o 17 2 0 98.02 118.52 19.42 o 18 2 0 587.81 543.77 63.71 o 19 2 0 13.31 -7.45 12.78 o 20 2 0 29.36 25.70 10.17 o 1 3 0 427.48 344.21 39.44 o 2 3 0 363.37 348.72 29.62 o 3 3 0 181.03 143.77 25.85 o 4 3 0 1027.78 891.54 75.42 o 5 3 0 674.97 595.86 82.58 o 6 3 0 149.75 135.09 21.06 o 7 3 0 0.48 2.41 7.61 o 8 3 0 23.19 40.64 27.15 o 9 3 0 323.30 364.51 54.71 o 10 3 0 698.63 746.52 70.85 o 11 3 0 79.86 80.39 22.60 o 12 3 0 209.41 213.32 34.48 o 13 3 0 220.61 232.79 22.54 o 14 3 0 24.76 30.99 6.53 o 15 3 0 182.31 187.63 14.38 o 16 3 0 35.65 44.22 6.15 o 17 3 0 45.45 45.13 8.68 o 0 4 0 61.06 68.21 20.81 o 1 4 0 41.23 31.14 8.66 o 2 4 0 200.74 170.10 22.38 o 3 4 0 0.66 0.91 4.97 o 4 4 0 141.06 122.47 18.31 o 5 4 0 16.70 17.45 10.78 o 6 4 0 157.77 200.29 31.76 o 7 4 0 8.05 32.26 14.04 o 8 4 0 13.31 18.73 8.46 o 9 4 0 132.82 178.05 22.78 o 10 4 0 7.77 11.55 3.04 o 11 4 0 25.02 22.79 5.42 o 12 4 0 0.23 0.95 3.11 o -21 0 1 11.74 21.19 10.97 o -19 0 1 103.44 84.47 29.02 o -17 0 1 172.98 257.38 110.16 o -15 0 1 748.59 769.44 53.38 o -13 0 1 2484.42 2668.07 243.10 o -11 0 1 722.45 767.57 125.75 o -9 0 1 2546.75 3053.83 439.06 o -7 0 1 688.12 696.29 235.46 o -5 0 1 1740.53 1395.76 75.17 o -3 0 1 8335.09 7165.74 685.33 o -1 0 1 40.20 165.82 43.63 o 3 0 1 2099.56 1683.24 158.46 o 5 0 1 2831.17 3484.71 121.70 o 7 0 1 18708.25 23232.55 1244.69 o 9 0 1 3840.98 4083.91 173.37 o 11 0 1 2330.78 2140.44 207.97 o 13 0 1 1974.86 1647.84 184.56 o 15 0 1 31.21 16.47 18.30 o 17 0 1 1553.48 1164.26 116.46 o 19 0 1 58.03 42.00 24.32 o 21 0 1 7.03 22.86 12.52 o -22 1 1 185.62 117.55 18.78 o -21 1 1 182.24 145.26 28.48 o -20 1 1 557.06 599.43 70.74 o -19 1 1 152.25 136.45 39.74 o -18 1 1 47.60 105.75 60.78 o -17 1 1 932.32 873.10 58.79 o -16 1 1 573.94 632.63 87.08 o -15 1 1 105.36 103.13 17.50 o -14 1 1 1086.12 954.28 58.97 o -13 1 1 12.76 3.46 7.71 o -12 1 1 512.67 681.56 136.10 o -11 1 1 142.66 154.13 59.62 o -10 1 1 4084.22 4985.02 331.92 o -9 1 1 3037.86 3459.41 262.72 o -8 1 1 467.59 460.35 90.43 o -7 1 1 184.04 210.15 62.65 o -6 1 1 959.86 1212.96 141.43 o -5 1 1 80.42 60.34 32.69 o -4 1 1 7120.44 8471.46 360.51 o -2 1 1 1674.42 2034.87 151.07 o -1 1 1 14978.91 16835.17 701.02 o 0 1 1 1468.20 1657.77 104.13 o 1 1 1 8183.70 8986.20 903.56 o 2 1 1 20486.96 28228.02 2836.11 o 3 1 1 4173.83 5121.41 874.69 o 4 1 1 197.73 223.87 60.42 o 5 1 1 5542.95 6338.23 366.49 o 6 1 1 4682.99 5526.52 524.62 o 7 1 1 27.87 47.14 24.95 o 8 1 1 98.43 107.23 30.66 o 9 1 1 3809.74 4049.60 279.93 o 10 1 1 2056.63 2559.44 246.44 o 11 1 1 0.59 11.38 22.05 o 12 1 1 122.85 67.54 58.08 o 13 1 1 263.05 236.21 30.83 o 14 1 1 2.04 -0.91 7.57 o 15 1 1 287.86 377.77 132.95 o 16 1 1 281.18 469.05 165.54 o 17 1 1 175.84 366.39 143.24 o 18 1 1 12.38 1.78 21.25 o 19 1 1 7.14 -0.53 9.50 o 20 1 1 32.88 29.94 18.43 o 21 1 1 29.38 21.26 11.44 o 22 1 1 61.61 19.84 6.85 o -20 2 1 15.06 18.73 10.41 o -19 2 1 6.30 -11.81 11.81 o -18 2 1 2.09 -17.08 17.08 o -17 2 1 0.09 1.38 5.03 o -16 2 1 218.27 211.72 28.06 o -15 2 1 29.30 29.67 11.53 o -14 2 1 261.42 322.58 38.39 o -13 2 1 852.93 863.17 53.62 o -12 2 1 14.99 24.65 14.58 o -11 2 1 695.81 730.19 34.30 o -10 2 1 562.77 590.44 42.61 o -9 2 1 406.35 235.96 72.10 o -8 2 1 135.14 67.11 29.42 o -7 2 1 80.32 98.05 36.16 o -6 2 1 368.00 403.35 74.63 o -5 2 1 10216.58 10064.17 365.61 o -4 2 1 1061.03 1148.63 123.79 o -3 2 1 1726.52 1649.94 172.28 o -2 2 1 49.22 23.15 22.82 o -1 2 1 3017.91 2761.29 196.08 o 0 2 1 2424.62 2314.66 257.24 o 1 2 1 4243.21 3677.34 310.70 o 2 2 1 547.29 460.99 110.98 o 3 2 1 180.53 187.86 53.67 o 4 2 1 1038.13 1202.28 125.27 o 5 2 1 997.18 996.84 111.00 o 6 2 1 181.95 89.00 54.70 o 7 2 1 54.00 52.73 50.23 o 8 2 1 222.95 149.55 71.76 o 9 2 1 167.48 80.52 49.45 o 10 2 1 28.02 54.92 18.58 o 11 2 1 429.94 392.56 41.86 o 12 2 1 101.79 149.32 29.56 o 13 2 1 46.91 58.34 14.97 o 14 2 1 163.21 165.40 18.51 o 15 2 1 93.79 90.18 13.01 o 16 2 1 72.03 73.48 16.41 o 17 2 1 46.06 48.01 16.90 o 18 2 1 88.95 113.20 25.95 o 19 2 1 16.19 -5.25 11.33 o 20 2 1 1.46 -1.40 3.76 o -17 3 1 8.28 10.68 4.84 o -16 3 1 38.23 36.25 5.53 o -15 3 1 1.57 1.28 3.69 o -14 3 1 146.10 145.20 14.41 o -13 3 1 98.54 100.26 22.30 o -12 3 1 2.45 7.66 10.19 o -11 3 1 93.81 103.53 25.56 o -10 3 1 57.66 55.80 20.71 o -9 3 1 911.42 915.18 84.54 o -8 3 1 640.31 606.17 94.82 o -7 3 1 356.49 339.14 38.04 o -6 3 1 154.31 128.05 23.89 o -5 3 1 1160.35 977.98 65.82 o -4 3 1 1.10 -0.04 4.60 o -3 3 1 486.60 471.66 32.37 o -2 3 1 502.29 466.21 34.76 o -1 3 1 97.13 100.56 17.29 o 0 3 1 1.96 -0.39 4.12 o 2 3 1 435.10 389.74 44.12 o 3 3 1 373.96 299.90 34.39 o 4 3 1 374.16 330.05 33.59 o 5 3 1 5.93 6.26 8.72 o 6 3 1 152.64 128.57 39.06 o 7 3 1 32.40 33.20 19.29 o 8 3 1 874.32 838.80 86.95 o 9 3 1 5.73 13.77 12.48 o 10 3 1 442.93 419.93 52.59 o 11 3 1 485.15 474.71 51.84 o 12 3 1 26.96 24.80 12.46 o 13 3 1 65.64 59.26 9.95 o 14 3 1 59.29 68.21 9.56 o 15 3 1 77.34 76.08 9.21 o 16 3 1 0.10 0.35 0.67 o -12 4 1 132.93 111.74 31.74 o -11 4 1 102.82 95.34 25.90 o -10 4 1 47.77 51.13 11.85 o -9 4 1 36.79 70.42 15.71 o -8 4 1 51.76 61.80 14.25 o -7 4 1 353.77 359.81 35.48 o -6 4 1 202.45 274.78 32.99 o -5 4 1 44.64 47.44 16.34 o -4 4 1 16.87 14.76 9.34 o -3 4 1 61.93 55.11 15.70 o -2 4 1 91.91 73.40 16.56 o -1 4 1 18.18 17.68 7.91 o 0 4 1 152.49 158.89 22.94 o 1 4 1 45.27 43.68 14.52 o 2 4 1 20.95 22.14 11.93 o 3 4 1 66.06 71.07 13.25 o 4 4 1 135.35 118.33 26.09 o 5 4 1 31.96 30.83 12.27 o 6 4 1 168.04 187.46 28.92 o 7 4 1 50.84 56.13 15.14 o 8 4 1 3.19 10.64 6.90 o 9 4 1 37.60 65.65 14.21 o 10 4 1 0.45 1.52 1.61 o 11 4 1 48.46 56.34 11.98 o 12 4 1 19.17 22.34 7.03 o -22 0 2 3.36 -8.86 8.86 o -20 0 2 491.50 404.72 56.12 o -18 0 2 270.01 351.11 87.19 o -16 0 2 178.35 163.15 28.16 o -14 0 2 31.55 38.56 39.16 o -12 0 2 71.03 90.93 47.63 o -10 0 2 9295.90 12937.69 1729.56 o -8 0 2 1157.55 1649.04 173.41 o -6 0 2 1166.23 1695.98 147.32 o -4 0 2 10928.34 11876.18 177.31 o -2 0 2 316.62 220.58 23.87 o 2 0 2 9578.26 6329.76 359.69 o 4 0 2 1296.61 1335.92 126.84 o 6 0 2 1294.54 1726.15 94.51 o 8 0 2 50.37 115.74 33.76 o 10 0 2 1734.27 1668.84 118.82 o 12 0 2 2.53 -16.87 19.13 o 14 0 2 362.72 291.63 53.28 o 16 0 2 140.75 313.63 147.78 o 18 0 2 14.16 -22.57 24.66 o 20 0 2 34.86 36.10 17.92 o 22 0 2 51.26 11.04 4.34 o -22 1 2 0.84 -9.32 9.32 o -21 1 2 35.51 2.95 13.26 o -20 1 2 8.76 28.28 19.58 o -19 1 2 198.31 221.62 45.03 o -18 1 2 233.46 316.88 35.23 o -17 1 2 231.98 304.67 78.79 o -16 1 2 43.88 33.27 20.72 o -15 1 2 77.45 57.46 13.14 o -14 1 2 1726.08 1538.53 58.39 o -13 1 2 378.52 377.81 29.31 o -12 1 2 35.23 45.68 32.27 o -11 1 2 518.47 528.73 116.40 o -10 1 2 3681.78 3845.43 293.06 o -9 1 2 267.32 232.88 67.73 o -8 1 2 50.93 74.27 38.81 o -7 1 2 541.94 609.96 114.16 o -6 1 2 0.45 -12.63 17.88 o -5 1 2 80.24 84.63 47.58 o -4 1 2 178.28 227.92 64.97 o -3 1 2 53801.15 54440.75 947.22 o -2 1 2 23585.28 26987.15 1069.42 o -1 1 2 1290.05 1387.42 94.99 o 0 1 2 3957.28 4621.68 170.46 o 1 1 2 3625.99 3776.93 601.53 o 2 1 2 20.95 38.83 14.11 o 3 1 2 1415.97 1474.86 88.11 o 4 1 2 5483.70 6510.27 300.57 o 5 1 2 20.56 7.92 13.12 o 6 1 2 37.04 37.76 18.00 o 7 1 2 196.35 219.19 43.23 o 8 1 2 1076.27 1073.27 99.48 o 9 1 2 20.18 97.27 33.24 o 10 1 2 333.01 402.96 69.75 o 11 1 2 1.16 -4.52 17.72 o 13 1 2 429.29 458.26 60.37 o 14 1 2 185.67 204.46 41.25 o 15 1 2 102.63 315.48 166.22 o 16 1 2 1126.71 944.35 65.62 o 17 1 2 41.50 37.85 31.73 o 18 1 2 0.49 -4.41 17.07 o 19 1 2 10.80 7.17 11.68 o 20 1 2 1.38 1.22 7.26 o 21 1 2 0.91 10.02 10.68 o 22 1 2 113.76 45.83 9.99 o -20 2 2 118.66 148.79 22.15 o -19 2 2 0.67 -11.46 11.46 o -18 2 2 282.35 271.88 42.50 o -17 2 2 85.63 57.26 19.55 o -16 2 2 380.01 360.56 25.64 o -15 2 2 24.22 14.78 7.40 o -14 2 2 1026.92 981.71 44.74 o -13 2 2 279.36 335.80 27.71 o -12 2 2 593.34 609.71 30.94 o -11 2 2 3308.11 3382.08 73.03 o -10 2 2 1.89 21.39 22.59 o -9 2 2 175.80 171.03 61.59 o -8 2 2 272.49 164.70 85.66 o -7 2 2 1446.76 1307.58 196.28 o -6 2 2 2273.89 2267.53 171.80 o -5 2 2 2000.10 2003.44 164.52 o -4 2 2 198.08 222.66 60.42 o -3 2 2 2425.57 2313.31 302.40 o -2 2 2 1229.77 1281.76 178.03 o -1 2 2 183.38 145.49 47.73 o 0 2 2 747.53 703.97 137.89 o 1 2 2 173.01 161.93 68.44 o 2 2 2 888.85 810.24 99.93 o 3 2 2 740.59 656.25 141.33 o 4 2 2 1.79 -5.01 21.32 o 5 2 2 50.04 28.68 38.94 o 6 2 2 722.83 695.85 162.87 o 7 2 2 36.12 12.74 31.83 o 8 2 2 1885.10 1196.52 195.27 o 9 2 2 164.80 99.09 52.46 o 10 2 2 7.57 18.79 12.69 o 11 2 2 298.55 265.68 43.44 o 12 2 2 805.71 654.69 49.78 o 13 2 2 0.79 6.82 4.61 o 14 2 2 72.93 80.99 12.78 o 15 2 2 34.38 29.03 7.65 o 16 2 2 2.49 7.18 4.06 o 17 2 2 22.23 31.65 23.14 o 18 2 2 207.94 203.67 38.42 o 19 2 2 14.93 -8.80 11.57 o -17 3 2 22.82 25.47 7.29 o -16 3 2 21.74 34.37 11.35 o -15 3 2 169.18 173.15 15.78 o -14 3 2 32.73 46.33 10.88 o -13 3 2 269.76 305.60 38.96 o -12 3 2 87.62 116.19 28.26 o -11 3 2 86.99 97.42 25.64 o -10 3 2 0.00 4.82 7.79 o -9 3 2 501.21 482.80 59.12 o -8 3 2 1359.98 1154.63 74.22 o -7 3 2 442.59 398.70 48.19 o -6 3 2 39.19 53.63 13.51 o -5 3 2 300.64 291.50 57.62 o -4 3 2 64.05 75.24 13.54 o -3 3 2 507.72 483.00 32.68 o -2 3 2 2.66 -3.01 4.64 o -1 3 2 271.82 299.75 48.51 o 0 3 2 1326.90 1172.59 80.24 o 1 3 2 1.24 3.90 9.01 o 3 3 2 85.63 119.31 64.59 o 4 3 2 757.51 515.90 138.52 o 5 3 2 161.74 116.90 39.48 o 6 3 2 334.23 328.81 65.41 o 7 3 2 0.84 3.82 13.37 o 8 3 2 3.63 7.27 9.67 o 9 3 2 37.20 26.44 13.88 o 10 3 2 353.00 325.68 45.03 o 11 3 2 9.08 16.08 10.77 o 12 3 2 7.27 6.48 6.10 o 13 3 2 6.13 4.84 3.05 o 14 3 2 0.64 -0.84 1.74 o 15 3 2 146.46 145.93 12.62 o 16 3 2 0.03 1.65 1.79 o -12 4 2 12.87 10.77 4.50 o -11 4 2 108.87 96.15 24.44 o -10 4 2 13.56 20.82 10.52 o -9 4 2 307.92 369.76 33.55 o -8 4 2 1.54 16.83 8.82 o -7 4 2 8.78 21.47 10.11 o -6 4 2 306.34 328.35 32.82 o -5 4 2 130.12 139.19 22.61 o -4 4 2 22.54 18.24 9.69 o -3 4 2 32.21 43.36 13.68 o -2 4 2 89.72 86.60 18.37 o -1 4 2 87.76 58.99 14.15 o 0 4 2 426.96 343.15 37.82 o 1 4 2 355.30 296.12 27.54 o 2 4 2 64.28 35.43 8.68 o 3 4 2 61.20 58.24 19.59 o 4 4 2 19.75 18.90 10.86 o 5 4 2 30.93 22.58 11.45 o 6 4 2 3.47 2.06 5.53 o 7 4 2 308.79 320.49 34.74 o 8 4 2 162.52 198.34 25.20 o 9 4 2 30.17 30.54 5.45 o 10 4 2 45.17 54.18 11.66 o 11 4 2 12.94 16.38 6.38 o 12 4 2 44.18 40.49 9.70 o -21 0 3 101.65 79.02 17.79 o -19 0 3 895.68 927.58 51.83 o -17 0 3 482.35 452.55 43.69 o -15 0 3 49.25 37.25 48.25 o -13 0 3 1128.00 1205.76 180.76 o -11 0 3 6336.01 8356.25 1048.90 o -9 0 3 1.93 8.78 12.15 o -7 0 3 444.14 1241.56 137.49 o -5 0 3 19587.10 25040.22 348.28 o -3 0 3 13266.43 17901.59 303.16 o -1 0 3 3630.30 3106.78 316.04 o 1 0 3 4382.39 3594.40 497.47 o 3 0 3 8754.06 8418.37 128.75 o 5 0 3 7398.11 8743.84 325.04 o 7 0 3 18604.12 20131.94 2575.89 o 9 0 3 514.83 591.41 70.86 o 11 0 3 108.10 129.53 54.79 o 13 0 3 2783.13 2393.66 228.81 o 15 0 3 1108.36 789.44 60.93 o 17 0 3 10.59 3.96 24.38 o 19 0 3 1.08 -18.76 19.18 o 21 0 3 775.35 508.94 52.71 o -22 1 3 10.56 7.91 7.04 o -21 1 3 95.70 76.45 18.62 o -20 1 3 1.82 28.84 13.28 o -19 1 3 2.18 62.98 62.96 o -18 1 3 2.97 57.82 100.48 o -17 1 3 2.23 52.18 68.46 o -16 1 3 360.31 342.31 30.79 o -15 1 3 304.31 262.09 26.57 o -14 1 3 1219.31 1288.15 53.89 o -13 1 3 11.32 3.50 18.47 o -12 1 3 163.13 144.76 64.08 o -11 1 3 178.35 124.96 57.07 o -10 1 3 71.51 65.08 36.32 o -9 1 3 208.68 149.72 57.63 o -8 1 3 922.41 896.29 132.60 o -7 1 3 50.56 53.57 37.13 o -6 1 3 571.44 522.11 106.43 o -5 1 3 762.03 837.64 129.99 o -4 1 3 8.65 9.39 15.29 o -3 1 3 1277.18 1447.10 122.04 o -2 1 3 869.04 1124.61 85.00 o -1 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