#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015079.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_2015079_Fobs loop_ _publ_author_name 'Yilmaz, Veysel T.' 'Kazak, Canan' 'Kirilmis, Cumhur' 'Koca, Murat' 'Heinemann, Frank W.' _publ_section_title ; C---H···O, C---H···\p and \p--\p interactions in three benzofuran-2-yl ketone derivatives ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o438 _journal_page_last o441 _journal_volume 61 _journal_year 2005 _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 105.091 _cell_angle_gamma 90.000 _cell_length_a 29.6440 _cell_length_b 6.2536 _cell_length_c 7.8188 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7400 _[local]_cod_data_source_file sq1211IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' CK0411 in C2/c, C.KIRILMIS, FIRAT UNIV., MC11, C17 H8 Br2 O3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.62 _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 6 0 0 2888.55 2932.81 63.88 o 8 0 0 617.69 626.21 18.44 o 10 0 0 3736.32 3770.01 82.31 o 12 0 0 17989.63 18225.93 426.36 o 14 0 0 36463.20 36645.24 709.17 o 16 0 0 20891.23 21418.38 419.85 o 18 0 0 39256.35 42086.82 818.32 o 20 0 0 6674.61 6713.16 138.33 o 22 0 0 7649.79 7817.46 151.48 o 24 0 0 1285.54 1320.89 33.59 o 26 0 0 12634.77 13215.36 223.23 o 28 0 0 11966.42 12513.07 324.53 o 30 0 0 1221.13 1340.83 50.58 o 32 0 0 13081.40 13198.67 327.45 o 34 0 0 6271.56 6584.30 191.51 o 36 0 0 3015.80 3061.76 111.66 o 38 0 0 571.46 652.67 70.50 o 1 1 0 2400.29 1533.96 81.93 o 3 1 0 34861.20 35642.77 507.01 o 5 1 0 26638.30 26801.89 347.85 o 7 1 0 26315.42 25982.69 371.68 o 9 1 0 30218.99 29927.13 386.65 o 11 1 0 18493.20 18368.86 241.44 o 13 1 0 2842.59 2926.46 41.02 o 15 1 0 3128.99 3202.07 56.75 o 17 1 0 1686.60 1682.37 28.53 o 19 1 0 4881.04 4702.57 67.93 o 21 1 0 14854.57 15137.70 204.86 o 23 1 0 17517.50 17741.36 234.54 o 25 1 0 7287.88 7589.40 105.35 o 27 1 0 1321.04 1346.86 38.31 o 29 1 0 6183.26 6158.63 104.94 o 31 1 0 82.43 94.82 22.57 o 33 1 0 279.37 258.38 34.36 o 35 1 0 2482.62 2494.09 64.20 o 37 1 0 4300.59 4384.37 111.53 o 0 2 0 14807.92 14818.77 243.85 o 2 2 0 1776.28 1869.82 26.46 o 4 2 0 30.44 53.03 5.18 o 6 2 0 1166.78 1164.08 15.85 o 8 2 0 472.20 605.74 11.08 o 10 2 0 797.98 1025.14 17.39 o 12 2 0 5486.75 5618.07 73.45 o 14 2 0 9536.58 9937.03 124.13 o 16 2 0 93.26 38.90 12.32 o 18 2 0 312.83 264.24 12.15 o 20 2 0 3073.45 3189.20 46.40 o 22 2 0 3.13 1.41 13.36 o 24 2 0 75.35 39.71 20.08 o 26 2 0 245.95 210.38 20.18 o 28 2 0 1162.89 1164.04 31.69 o 30 2 0 15.90 11.61 23.72 o 32 2 0 1436.97 1340.96 42.83 o 34 2 0 1442.03 1395.47 53.10 o 36 2 0 149.39 201.06 47.32 o 1 3 0 2236.74 2395.83 34.46 o 3 3 0 84.87 84.96 7.48 o 5 3 0 271.02 246.24 6.80 o 7 3 0 14646.68 15667.11 189.35 o 9 3 0 643.17 631.50 11.76 o 11 3 0 3266.31 3186.73 43.63 o 13 3 0 2798.82 2999.81 42.80 o 15 3 0 872.86 941.12 21.38 o 17 3 0 44.08 24.95 13.14 o 19 3 0 2790.26 2798.35 44.01 o 21 3 0 985.75 1069.37 22.70 o 23 3 0 301.78 327.05 20.10 o 25 3 0 3886.87 3808.76 65.16 o 27 3 0 198.91 133.71 27.36 o 29 3 0 386.01 357.77 31.57 o 31 3 0 1.96 68.99 39.44 o 33 3 0 857.67 735.80 45.53 o 35 3 0 159.44 113.39 46.48 o 0 4 0 15762.43 16717.63 330.28 o 2 4 0 18276.56 19004.67 249.68 o 4 4 0 7403.21 7450.65 100.21 o 6 4 0 2716.38 2691.85 38.03 o 8 4 0 130.27 111.39 7.90 o 10 4 0 4348.52 4293.75 56.19 o 12 4 0 9677.62 9803.65 125.66 o 14 4 0 2689.69 2729.01 39.87 o 16 4 0 28817.92 29440.14 370.48 o 18 4 0 7125.19 7370.47 94.62 o 20 4 0 1899.90 1868.33 34.84 o 22 4 0 717.34 624.56 23.16 o 24 4 0 242.91 195.49 20.90 o 26 4 0 1660.65 1587.35 44.78 o 28 4 0 3829.17 3899.42 86.48 o 30 4 0 5299.86 5466.34 120.75 o 32 4 0 2930.72 2968.30 102.88 o 34 4 0 3622.49 3515.62 126.60 o 1 5 0 691.52 733.95 20.75 o 3 5 0 6151.81 6350.84 93.19 o 5 5 0 24460.93 25409.66 351.20 o 7 5 0 12679.00 13149.25 182.99 o 9 5 0 9715.84 9995.55 134.89 o 11 5 0 4061.12 4144.19 50.17 o 13 5 0 10979.61 10877.63 133.06 o 15 5 0 93.20 62.38 13.59 o 17 5 0 227.24 231.48 18.14 o 19 5 0 5063.54 5026.98 75.06 o 21 5 0 14635.34 14774.44 224.81 o 23 5 0 8623.83 8718.07 149.22 o 25 5 0 4824.47 4909.04 110.45 o 27 5 0 4839.73 4849.62 109.32 o 29 5 0 198.60 53.04 59.34 o 31 5 0 9.11 44.32 57.91 o 0 6 0 3472.40 3676.46 113.57 o 2 6 0 10233.50 10446.42 179.72 o 4 6 0 3078.06 3116.39 61.54 o 6 6 0 60.71 80.38 20.97 o 8 6 0 41.26 68.01 14.07 o 10 6 0 668.03 681.21 21.14 o 12 6 0 3191.23 3159.02 49.05 o 14 6 0 2238.79 2168.56 43.71 o 16 6 0 9187.61 9367.54 147.89 o 18 6 0 2518.45 2538.46 58.95 o 20 6 0 3108.73 3019.93 79.96 o 22 6 0 225.73 197.89 40.20 o 24 6 0 128.92 78.09 40.35 o 26 6 0 178.36 178.63 48.18 o 1 7 0 134.03 129.34 32.06 o 3 7 0 26.39 -22.46 29.54 o 5 7 0 93.52 71.04 35.03 o 7 7 0 1606.42 1533.12 48.49 o 9 7 0 39.61 37.93 29.80 o 11 7 0 186.40 156.04 25.96 o 13 7 0 197.78 211.13 34.71 o 15 7 0 124.17 56.98 35.03 o 17 7 0 26.43 -29.41 36.23 o 19 7 0 372.57 431.68 51.62 o 21 7 0 194.32 244.77 76.54 o 0 8 0 686.32 766.96 125.91 o 2 8 0 330.11 343.82 58.70 o 4 8 0 679.08 702.83 63.78 o 6 8 0 323.61 292.13 64.07 o 8 8 0 14.61 30.55 51.87 o 10 8 0 355.79 363.17 58.31 o 12 8 0 773.57 997.05 84.24 o -39 1 1 1490.60 1578.73 68.63 o -37 1 1 944.56 1066.67 52.95 o -35 1 1 28.85 45.97 36.10 o -33 1 1 379.84 343.93 31.71 o -31 1 1 3931.87 4113.83 88.44 o -29 1 1 6158.88 6199.23 107.57 o -27 1 1 6810.94 6738.81 114.44 o -25 1 1 885.08 863.95 19.73 o -23 1 1 2761.34 2702.46 42.63 o -21 1 1 2055.94 2088.76 32.90 o -19 1 1 439.37 518.90 13.96 o -17 1 1 1641.93 1487.94 24.62 o -15 1 1 1788.72 1565.11 27.09 o -13 1 1 40650.18 44031.94 563.55 o -11 1 1 12038.04 12154.86 153.44 o -9 1 1 21142.94 21890.81 267.12 o -7 1 1 56.08 69.77 4.22 o -5 1 1 1589.27 1708.18 20.55 o -3 1 1 10686.39 10919.43 128.72 o -1 1 1 7311.23 7253.47 90.22 o 1 1 1 1466.91 1593.68 24.93 o 3 1 1 24980.52 24578.88 301.15 o 5 1 1 47933.50 48706.97 606.03 o 7 1 1 5716.20 5382.68 69.15 o 9 1 1 14678.12 14944.01 194.47 o 11 1 1 182.13 200.72 8.92 o 13 1 1 1479.38 1601.32 26.79 o 15 1 1 15824.42 16747.71 231.80 o 17 1 1 2435.91 2384.20 38.75 o 19 1 1 6472.58 6315.94 86.05 o 21 1 1 6554.59 6623.12 90.69 o 23 1 1 1835.00 1882.80 33.54 o 25 1 1 1027.07 1034.58 23.88 o 27 1 1 1677.75 1737.75 36.95 o 29 1 1 1334.55 1376.08 38.43 o 31 1 1 3809.81 3808.64 75.12 o 33 1 1 2998.84 3078.75 72.27 o 35 1 1 1853.52 1885.13 64.17 o 37 1 1 1651.54 1570.08 64.68 o -38 2 1 4373.25 4327.11 154.34 o -36 2 1 4591.27 4797.71 109.68 o -34 2 1 8502.03 8512.43 162.75 o -32 2 1 3972.06 4024.26 80.66 o -30 2 1 3582.54 3681.13 69.85 o -28 2 1 1340.80 1230.83 31.99 o -26 2 1 4306.86 4124.16 72.45 o -24 2 1 8112.36 7951.27 104.16 o -22 2 1 12132.06 12056.30 148.36 o -20 2 1 19238.92 19055.79 254.18 o -18 2 1 15605.58 15729.38 194.86 o -16 2 1 21261.92 21849.52 276.88 o -14 2 1 2247.40 2170.51 31.60 o -12 2 1 2669.81 3050.07 39.48 o -10 2 1 8826.67 9161.62 115.66 o -8 2 1 24194.54 24484.75 282.68 o -6 2 1 34215.50 33634.27 377.59 o -4 2 1 44115.03 44676.79 531.24 o -2 2 1 48495.64 48478.25 585.35 o 0 2 1 12401.97 12298.96 163.65 o 2 2 1 3752.24 3668.93 49.50 o 4 2 1 102.18 71.28 4.96 o 6 2 1 5953.66 6064.57 77.90 o 8 2 1 18245.52 18101.95 234.42 o 10 2 1 34867.51 35406.82 490.11 o 12 2 1 33544.18 33952.09 454.33 o 14 2 1 12348.57 11968.01 167.27 o 16 2 1 13291.85 13545.01 189.51 o 18 2 1 16.22 32.18 11.87 o 20 2 1 17.25 34.38 14.09 o 22 2 1 4156.54 4132.08 61.09 o 24 2 1 9015.85 9154.80 133.47 o 26 2 1 9922.00 10307.33 150.61 o 28 2 1 13196.41 13333.31 208.19 o 30 2 1 3650.90 3846.47 88.70 o 32 2 1 2248.00 2311.68 64.83 o 34 2 1 440.84 378.43 44.22 o 36 2 1 909.76 959.46 59.26 o -35 3 1 1.24 -9.44 42.06 o -33 3 1 487.19 483.41 43.76 o -31 3 1 4872.19 4878.28 97.17 o -29 3 1 14076.28 13566.05 236.18 o -27 3 1 7632.57 7788.80 133.78 o -25 3 1 10196.20 10098.11 155.87 o -23 3 1 3204.75 3286.45 46.82 o -21 3 1 1635.01 1461.03 25.71 o -19 3 1 1219.54 1217.29 22.97 o -17 3 1 5569.45 5624.75 75.88 o -15 3 1 9455.64 9375.92 121.39 o -13 3 1 25227.51 25246.88 308.86 o -11 3 1 20765.91 20251.19 253.66 o -9 3 1 21396.14 21371.88 237.64 o -7 3 1 18029.70 18860.45 218.98 o -5 3 1 61.06 115.41 6.54 o -3 3 1 3606.41 3975.14 55.81 o -1 3 1 13470.98 13671.23 167.82 o 1 3 1 8606.73 8075.12 107.10 o 3 3 1 35401.46 36320.19 470.51 o 5 3 1 29469.79 29559.67 350.19 o 7 3 1 21459.54 22043.30 293.12 o 9 3 1 2356.70 2205.23 32.51 o 11 3 1 619.66 612.54 14.48 o 13 3 1 1219.91 1123.32 21.43 o 15 3 1 9768.68 9758.22 134.21 o 17 3 1 10638.56 10627.87 150.36 o 19 3 1 18197.05 18262.97 255.48 o 21 3 1 11302.85 11331.28 168.10 o 23 3 1 3446.99 3510.11 64.13 o 25 3 1 3558.26 3630.41 66.43 o 27 3 1 26.08 56.33 27.67 o 29 3 1 373.88 312.29 47.85 o 31 3 1 6662.60 6876.46 143.20 o 33 3 1 4278.47 4349.82 98.54 o -34 4 1 1172.11 1181.88 59.38 o -32 4 1 1625.35 1422.49 63.47 o -30 4 1 379.94 336.56 38.14 o -28 4 1 66.59 92.95 34.20 o -26 4 1 829.77 748.49 30.28 o -24 4 1 3102.95 2968.26 56.33 o -22 4 1 3325.57 3412.75 64.01 o -20 4 1 89.97 111.77 13.97 o -18 4 1 7702.72 7391.74 93.98 o -16 4 1 5429.23 5301.57 66.51 o -14 4 1 1094.06 1084.01 18.37 o -12 4 1 15.34 40.52 10.37 o -10 4 1 2198.37 2159.39 29.76 o -8 4 1 6802.40 6912.76 84.96 o -6 4 1 5877.00 5975.81 79.10 o -4 4 1 5740.11 5692.32 82.53 o -2 4 1 1626.08 1528.13 24.63 o 0 4 1 6574.84 6974.91 87.41 o 2 4 1 9.57 21.80 8.50 o 4 4 1 1071.25 1282.78 21.88 o 6 4 1 27.73 37.28 10.14 o 8 4 1 4940.19 5058.42 71.71 o 10 4 1 12823.31 12893.61 164.50 o 12 4 1 5731.75 5650.74 78.57 o 14 4 1 3239.12 3242.24 47.25 o 16 4 1 977.80 960.67 22.23 o 18 4 1 57.81 53.20 17.06 o 20 4 1 232.01 208.82 19.47 o 22 4 1 249.14 193.29 22.22 o 24 4 1 1681.69 1773.29 44.43 o 26 4 1 3342.90 3283.76 71.68 o 28 4 1 2354.29 2179.23 62.32 o 30 4 1 2057.94 1958.98 67.03 o 32 4 1 1078.28 1135.33 65.88 o -31 5 1 151.86 183.89 57.98 o -29 5 1 40.69 35.77 42.84 o -27 5 1 28.22 78.08 45.28 o -25 5 1 154.85 155.80 32.41 o -23 5 1 303.06 309.50 27.54 o -21 5 1 25.68 50.16 19.94 o -19 5 1 201.18 165.42 17.21 o -17 5 1 286.09 315.09 14.82 o -15 5 1 17.73 38.23 10.88 o -13 5 1 462.89 476.71 13.89 o -11 5 1 369.34 411.57 12.97 o -9 5 1 73.79 85.10 10.95 o -7 5 1 205.84 236.09 10.56 o -5 5 1 1295.37 1307.04 24.64 o -3 5 1 148.36 184.88 10.85 o -1 5 1 880.10 811.55 18.06 o 1 5 1 10.13 -10.37 10.37 o 3 5 1 1283.66 1191.71 21.24 o 5 5 1 135.63 112.93 13.91 o 7 5 1 358.11 341.75 13.57 o 9 5 1 817.43 810.33 21.71 o 11 5 1 72.14 16.86 18.52 o 13 5 1 406.49 442.16 16.09 o 15 5 1 459.88 457.47 19.57 o 17 5 1 25.04 11.25 17.39 o 19 5 1 98.42 99.94 18.56 o 21 5 1 956.31 907.97 36.61 o 23 5 1 32.51 -1.83 28.83 o 25 5 1 291.94 326.45 41.66 o 27 5 1 93.57 14.30 54.63 o 29 5 1 56.10 41.30 50.61 o -26 6 1 224.90 288.58 53.02 o -24 6 1 315.44 346.43 39.93 o -22 6 1 2266.07 2179.11 62.84 o -20 6 1 1830.31 1899.62 57.38 o -18 6 1 5573.85 5638.51 110.20 o -16 6 1 1610.94 1666.20 40.32 o -14 6 1 1177.96 1153.67 25.43 o -12 6 1 368.55 327.46 17.05 o -10 6 1 667.88 675.96 18.53 o -8 6 1 5276.02 5330.79 105.04 o -6 6 1 5903.53 5874.35 100.43 o -4 6 1 2248.01 2360.86 52.45 o -2 6 1 1222.12 1341.08 37.66 o 0 6 1 8207.52 8138.04 140.36 o 2 6 1 104.14 99.12 14.85 o 4 6 1 667.13 614.12 18.02 o 6 6 1 759.49 749.25 20.48 o 8 6 1 4429.74 4305.22 67.67 o 10 6 1 4984.85 4982.63 83.37 o 12 6 1 4283.81 4160.35 75.23 o 14 6 1 2445.36 2479.22 57.44 o 16 6 1 793.71 758.76 34.16 o 18 6 1 42.50 67.00 39.33 o 20 6 1 821.77 798.63 42.09 o 22 6 1 31.41 91.49 36.71 o 24 6 1 1538.72 1423.97 58.38 o 26 6 1 2199.79 2209.33 81.70 o -21 7 1 13.95 28.35 47.48 o -19 7 1 48.23 79.38 43.22 o -17 7 1 663.99 664.02 45.53 o -15 7 1 2895.25 2817.72 76.30 o -13 7 1 7081.17 7349.67 162.41 o -11 7 1 8479.83 8326.36 179.90 o -9 7 1 3873.26 3862.41 91.51 o -7 7 1 1793.14 1810.53 59.63 o -5 7 1 169.41 230.92 36.26 o -3 7 1 71.04 88.28 32.28 o -1 7 1 3129.68 3075.93 70.84 o 1 7 1 5698.16 5903.09 123.38 o 3 7 1 9411.69 9654.04 190.28 o 5 7 1 2766.54 2745.73 114.47 o 7 7 1 5033.74 4988.17 110.89 o 9 7 1 2540.82 2414.34 63.91 o 11 7 1 172.18 238.08 30.96 o 13 7 1 1278.28 1189.89 62.49 o 15 7 1 3669.96 3747.45 105.15 o 17 7 1 2568.34 2517.30 76.35 o 19 7 1 3251.36 3116.82 86.88 o -12 8 1 177.58 272.61 94.33 o -10 8 1 665.10 677.12 79.43 o -8 8 1 2448.05 2221.91 87.58 o -6 8 1 5240.70 5351.08 156.14 o -4 8 1 2045.35 2043.08 76.73 o -2 8 1 3066.14 2979.94 83.82 o 0 8 1 3347.70 3518.67 99.60 o 2 8 1 36.02 -26.32 46.03 o 4 8 1 1.02 13.83 53.37 o 6 8 1 305.27 243.13 57.33 o 8 8 1 2643.29 2803.83 98.06 o 10 8 1 2550.12 2539.97 95.28 o -38 0 2 3688.32 3575.02 146.37 o -36 0 2 3243.69 3141.35 147.77 o -34 0 2 2360.70 2371.22 79.75 o -32 0 2 25.31 42.44 28.23 o -30 0 2 1791.41 1657.54 68.22 o -28 0 2 825.38 1032.80 83.83 o -26 0 2 24424.81 24139.49 637.32 o -24 0 2 22366.89 21963.87 430.25 o -22 0 2 28641.30 29679.56 539.09 o -20 0 2 7108.42 7501.31 141.49 o -18 0 2 7113.56 7381.14 138.56 o -16 0 2 2736.44 3067.07 62.00 o -14 0 2 4645.63 4972.59 93.98 o -12 0 2 18638.50 17727.79 341.86 o -10 0 2 22021.32 21126.45 368.61 o -8 0 2 56110.26 55422.68 890.15 o -6 0 2 49188.25 49040.07 785.78 o -4 0 2 35320.79 34335.37 550.90 o -2 0 2 22559.29 22481.79 393.08 o 0 0 2 1520.12 1563.18 32.56 o 4 0 2 1211.72 1011.74 38.48 o 6 0 2 30206.84 29261.76 500.27 o 8 0 2 30031.33 28730.02 496.67 o 10 0 2 20924.75 20497.59 355.47 o 12 0 2 17273.96 17261.60 315.62 o 14 0 2 2489.97 2521.64 58.15 o 16 0 2 435.15 466.11 22.12 o 18 0 2 3079.40 3047.71 68.43 o 20 0 2 23792.68 24062.99 417.15 o 22 0 2 11202.20 11307.16 200.44 o 24 0 2 25219.34 25344.38 441.35 o 26 0 2 4806.37 5080.34 122.89 o 28 0 2 60.58 105.27 34.23 o 30 0 2 363.50 371.88 39.85 o 32 0 2 1725.95 1697.92 86.19 o 34 0 2 4747.26 4701.89 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