#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/37/2213708.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_2213708_Fobs loop_ _publ_author_name 'Ravindra, H. J.' 'Dharmaprakash, S. M.' 'Harrison, William T. A.' _publ_section_title ; 1,5-Bis(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate--1,5-bis(3-bromo-4,5-dimethoxyphenyl)penta-1,4-dien-3-one 1.333-hydrate 0.919(3):0.081(3) cocrystal ; _journal_coeditor_code BV2056 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2877 _journal_page_last o2879 _journal_volume 63 _journal_year 2007 _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 90.305 _cell_angle_gamma 90.000 _cell_length_a 34.0350 _cell_length_b 8.4017 _cell_length_c 7.4385 _exptl_crystal_F_000 944.80 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file bv2056Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TMEO SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.81 _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 10 0 0 45677.18 44709.99 1359.68 o 12 0 0 4508.29 4246.72 143.41 o 14 0 0 4210.85 4408.14 126.30 o 16 0 0 2575.46 2554.48 93.37 o 18 0 0 826.00 807.48 30.76 o 20 0 0 2175.33 2079.03 113.65 o 22 0 0 8.71 70.33 22.87 o 24 0 0 3465.74 3804.11 117.23 o 26 0 0 233.42 245.18 30.57 o 28 0 0 2365.94 2308.27 96.30 o 30 0 0 10534.89 12244.24 528.83 o 32 0 0 2448.98 2946.46 162.35 o 34 0 0 244.90 235.82 57.90 o 36 0 0 2.16 27.96 46.23 o 38 0 0 99.19 94.83 58.63 o 40 0 0 212.33 123.39 59.68 o 42 0 0 90.12 41.28 101.42 o 44 0 0 0.24 1.37 74.94 o 9 1 0 11494.31 10897.14 188.06 o 11 1 0 1076.08 927.35 24.89 o 13 1 0 12.07 8.77 9.42 o 15 1 0 70.71 50.62 9.92 o 17 1 0 1221.27 1433.90 38.09 o 19 1 0 1057.53 1041.94 32.04 o 21 1 0 197.13 193.41 17.67 o 23 1 0 1587.99 1671.22 47.40 o 25 1 0 236.19 193.67 20.48 o 27 1 0 40.23 54.06 21.30 o 29 1 0 2972.17 3138.53 98.18 o 31 1 0 675.91 665.85 43.38 o 33 1 0 234.83 227.67 38.23 o 35 1 0 930.99 972.17 75.79 o 37 1 0 0.50 27.15 33.01 o 39 1 0 30.80 51.16 73.41 o 41 1 0 45.77 56.27 53.92 o 43 1 0 5.60 79.34 69.75 o 0 2 0 34337.38 31544.92 517.49 o 2 2 0 1235.90 1231.71 25.80 o 4 2 0 134.00 163.95 9.43 o 6 2 0 70.17 96.35 8.97 o 8 2 0 3379.53 3249.14 55.42 o 10 2 0 312.24 288.16 12.60 o 12 2 0 7809.38 7995.90 126.64 o 14 2 0 6099.55 6394.57 118.69 o 16 2 0 5703.73 6241.14 119.43 o 18 2 0 183.15 191.94 15.11 o 20 2 0 516.44 524.60 24.81 o 22 2 0 11.76 21.16 15.62 o 24 2 0 426.26 444.93 25.30 o 26 2 0 117.69 164.21 22.92 o 28 2 0 60.90 98.74 31.03 o 30 2 0 435.75 440.18 46.01 o 32 2 0 58.60 84.17 47.42 o 34 2 0 26.40 -4.86 40.85 o 36 2 0 4.53 26.41 46.72 o 38 2 0 0.55 -16.34 63.88 o 40 2 0 4.22 -84.30 84.30 o 42 2 0 89.25 48.55 49.67 o 1 3 0 264.28 250.04 17.52 o 3 3 0 3586.08 3504.55 69.93 o 5 3 0 200.78 230.09 17.96 o 7 3 0 3851.53 3778.16 69.63 o 9 3 0 1846.75 1817.07 42.01 o 11 3 0 25.90 31.65 12.94 o 13 3 0 1303.77 1521.97 32.21 o 15 3 0 1955.19 2078.19 44.50 o 17 3 0 386.34 369.82 18.71 o 19 3 0 385.21 429.97 22.32 o 21 3 0 352.57 387.12 22.47 o 23 3 0 1259.27 1278.52 57.24 o 25 3 0 0.17 9.87 29.58 o 27 3 0 113.34 87.30 35.29 o 29 3 0 0.22 21.17 36.63 o 31 3 0 594.88 595.10 54.96 o 33 3 0 202.08 180.58 38.20 o 35 3 0 3.51 -4.77 39.53 o 37 3 0 1.72 5.15 43.40 o 39 3 0 35.96 74.20 49.44 o 41 3 0 0.56 -41.09 84.96 o 0 4 0 443.75 482.33 23.66 o 2 4 0 142.92 161.71 16.15 o 4 4 0 749.34 746.40 21.85 o 6 4 0 65.27 92.44 11.07 o 8 4 0 698.13 662.77 21.69 o 10 4 0 1113.16 1093.86 35.12 o 12 4 0 29.45 54.44 13.37 o 14 4 0 1830.33 1782.97 46.83 o 16 4 0 1441.21 1517.58 40.48 o 18 4 0 6.36 -0.87 14.27 o 20 4 0 213.72 210.79 25.40 o 22 4 0 0.05 -29.23 29.23 o 24 4 0 64.08 58.02 28.49 o 26 4 0 158.85 187.20 27.19 o 28 4 0 36.43 42.08 42.21 o 30 4 0 52.03 40.97 38.80 o 32 4 0 0.30 53.23 44.97 o 34 4 0 18.30 8.73 36.22 o 36 4 0 10.15 62.31 43.23 o 38 4 0 6.01 -27.48 42.33 o 40 4 0 43.08 70.68 54.22 o 1 5 0 551.31 633.61 28.96 o 3 5 0 535.94 594.40 29.14 o 5 5 0 139.53 205.33 25.81 o 7 5 0 1149.83 1261.38 39.24 o 9 5 0 188.92 175.72 20.36 o 11 5 0 0.78 -2.80 16.98 o 13 5 0 167.46 131.89 21.93 o 15 5 0 1709.32 1681.66 55.31 o 17 5 0 181.93 187.98 23.82 o 19 5 0 30.78 69.94 21.69 o 21 5 0 59.05 71.38 29.76 o 23 5 0 20.16 44.40 29.36 o 25 5 0 72.95 36.68 28.69 o 27 5 0 320.05 235.14 53.75 o 29 5 0 6.61 3.62 35.83 o 31 5 0 223.20 123.02 48.31 o 33 5 0 50.91 52.95 41.52 o 35 5 0 78.28 -8.34 43.31 o 37 5 0 9.76 101.41 44.96 o 39 5 0 11.07 83.24 91.31 o 0 6 0 441.35 483.08 32.20 o 2 6 0 307.96 349.17 28.33 o 4 6 0 285.69 329.37 27.28 o 6 6 0 1109.52 1128.09 35.97 o 8 6 0 101.93 133.03 25.75 o 10 6 0 279.16 309.34 29.64 o 12 6 0 2336.34 2242.56 90.98 o 14 6 0 3144.56 3337.28 128.87 o 16 6 0 10717.90 11711.39 271.49 o 18 6 0 1205.66 1199.77 57.41 o 20 6 0 30.91 42.03 31.44 o 22 6 0 72.87 80.96 40.89 o 24 6 0 15.44 -3.36 35.73 o 26 6 0 336.75 368.44 47.53 o 28 6 0 87.50 104.02 52.87 o 30 6 0 210.45 331.34 52.33 o 32 6 0 94.86 116.39 54.55 o 34 6 0 1.89 -26.14 47.32 o 36 6 0 17.93 42.71 36.79 o 1 7 0 274.16 273.10 26.71 o 3 7 0 3.46 51.25 30.21 o 5 7 0 61.82 42.26 44.87 o 7 7 0 520.42 497.69 58.37 o 9 7 0 597.86 645.00 52.14 o 11 7 0 609.72 562.35 44.26 o 13 7 0 612.33 678.02 46.81 o 15 7 0 95.99 116.16 33.03 o 17 7 0 5.77 24.18 52.94 o 19 7 0 1700.37 1844.47 125.27 o 21 7 0 28.66 -15.49 41.32 o 23 7 0 0.09 -57.40 57.40 o 25 7 0 0.62 -36.36 36.36 o 27 7 0 0.06 83.84 57.54 o 29 7 0 74.45 129.26 53.68 o 31 7 0 5.05 10.78 55.19 o 33 7 0 55.23 -7.03 72.16 o 0 8 0 816.70 569.69 65.61 o 2 8 0 4.75 -31.22 31.22 o 4 8 0 442.53 453.72 43.36 o 6 8 0 39.70 18.58 23.14 o 8 8 0 4.93 -9.99 29.69 o 10 8 0 5.00 49.19 44.15 o 12 8 0 234.84 262.85 53.23 o 14 8 0 28.00 47.87 42.43 o 16 8 0 38.40 61.00 38.78 o 18 8 0 2.28 18.34 53.17 o 20 8 0 179.19 126.94 57.12 o 22 8 0 39.34 125.19 98.74 o 24 8 0 28.56 47.38 41.57 o 26 8 0 107.54 84.85 139.73 o 28 8 0 140.61 -37.73 94.72 o 30 8 0 643.76 773.26 151.44 o 1 9 0 141.22 89.44 63.94 o 3 9 0 166.89 109.59 65.65 o 5 9 0 155.68 67.81 40.10 o 7 9 0 46.13 49.57 52.00 o 9 9 0 30.32 -19.99 61.54 o 11 9 0 19.08 54.07 46.73 o 13 9 0 106.66 116.24 108.99 o 15 9 0 207.21 144.51 65.77 o 17 9 0 9.49 -68.25 76.39 o 19 9 0 0.22 -51.29 51.29 o 21 9 0 78.14 21.94 65.84 o 23 9 0 4.25 8.05 60.71 o 25 9 0 28.63 12.38 71.77 o 0 10 0 0.26 -77.12 77.12 o 2 10 0 191.41 226.94 54.51 o 4 10 0 40.69 148.35 47.20 o 6 10 0 71.51 49.94 46.21 o 8 10 0 10.38 98.58 44.97 o 10 10 0 64.60 161.35 99.52 o 12 10 0 111.25 132.31 68.44 o 14 10 0 77.39 51.61 76.61 o 16 10 0 210.67 267.27 91.44 o -43 1 1 38.76 44.34 75.56 o -41 1 1 132.86 142.87 74.48 o -39 1 1 34.00 21.82 109.86 o -37 1 1 311.44 274.66 54.20 o -35 1 1 11.00 65.51 42.94 o -33 1 1 1457.23 1645.59 84.70 o -31 1 1 355.59 398.18 39.31 o -29 1 1 405.09 424.10 38.46 o -27 1 1 1.20 1.53 16.16 o -25 1 1 91.83 91.88 23.19 o -23 1 1 45.20 81.22 16.63 o -21 1 1 413.10 360.92 20.11 o -19 1 1 384.27 399.88 25.13 o -17 1 1 2842.41 3021.69 76.15 o -15 1 1 763.14 752.65 19.39 o -13 1 1 57.53 45.91 8.91 o -11 1 1 2663.52 2890.91 65.71 o -9 1 1 134.02 75.40 9.54 o -7 1 1 2088.38 2215.63 42.85 o -5 1 1 10691.52 10173.74 198.52 o -3 1 1 16535.04 13155.35 271.90 o -1 1 1 3385.89 2335.59 207.17 o 1 1 1 16319.25 14719.59 329.43 o 3 1 1 4.38 5.12 4.91 o 5 1 1 1062.18 1122.73 20.75 o 7 1 1 1322.25 1234.93 22.45 o 9 1 1 1.11 8.81 9.17 o 11 1 1 795.11 713.84 18.73 o 13 1 1 2653.75 2923.09 63.83 o 15 1 1 2884.04 2853.67 67.17 o 17 1 1 100.81 191.63 15.90 o 19 1 1 367.07 370.41 18.21 o 21 1 1 6.59 19.27 12.83 o 23 1 1 1.94 -14.04 14.04 o 25 1 1 1400.27 1398.47 45.55 o 27 1 1 184.71 181.61 26.41 o 29 1 1 1171.36 1174.96 78.55 o 31 1 1 332.41 313.47 33.95 o 33 1 1 194.39 127.19 38.57 o 35 1 1 82.17 67.48 33.53 o 37 1 1 129.39 131.55 68.29 o 39 1 1 13.90 12.80 43.27 o 41 1 1 0.43 65.91 44.31 o 43 1 1 148.27 156.84 82.15 o -42 2 1 112.40 106.86 59.58 o -40 2 1 32.66 115.11 51.15 o -38 2 1 0.38 -17.94 49.32 o -36 2 1 34.99 50.24 55.28 o -34 2 1 0.18 -34.49 34.49 o -32 2 1 197.64 235.19 39.83 o -30 2 1 0.28 8.99 30.76 o -28 2 1 403.79 406.26 40.27 o -26 2 1 1.10 18.85 23.13 o -24 2 1 70.64 54.82 16.22 o -22 2 1 1.08 17.07 14.29 o -20 2 1 13.87 39.15 13.53 o -18 2 1 4903.19 5348.65 95.48 o -16 2 1 1476.14 1407.52 33.90 o -14 2 1 2456.08 2656.19 54.42 o -12 2 1 856.53 752.62 22.30 o -10 2 1 355.48 317.84 13.20 o -8 2 1 596.54 558.65 17.66 o -6 2 1 1483.98 1257.34 37.36 o -4 2 1 14012.75 13545.97 223.94 o -2 2 1 39.30 42.20 6.35 o 0 2 1 4166.56 3792.26 63.67 o 2 2 1 6513.81 6335.03 96.37 o 4 2 1 2502.43 2319.21 44.59 o 6 2 1 4127.85 3813.44 70.48 o 8 2 1 5680.49 5392.15 91.74 o 10 2 1 2107.66 2016.81 40.76 o 12 2 1 13397.28 13679.09 234.85 o 14 2 1 5729.64 6528.37 112.40 o 16 2 1 1276.78 1411.32 37.47 o 18 2 1 1077.67 1062.77 33.12 o 20 2 1 25.14 35.48 14.84 o 22 2 1 468.68 499.45 23.21 o 24 2 1 464.50 515.82 36.98 o 26 2 1 38.51 30.72 22.18 o 28 2 1 83.76 3.32 28.74 o 30 2 1 115.31 153.99 50.04 o 32 2 1 41.31 29.14 28.96 o 34 2 1 135.96 92.52 56.53 o 36 2 1 29.91 -10.63 64.46 o 38 2 1 17.69 -47.34 68.12 o 40 2 1 23.62 54.92 50.57 o 42 2 1 67.00 183.43 69.11 o -41 3 1 0.34 19.71 87.07 o -39 3 1 77.84 14.72 51.30 o -37 3 1 47.36 18.54 52.95 o -35 3 1 95.49 124.28 35.36 o -33 3 1 333.45 308.46 44.64 o -31 3 1 211.79 206.63 51.21 o -29 3 1 14.21 51.63 38.18 o -27 3 1 451.42 362.39 32.49 o -25 3 1 21.78 4.84 33.94 o -23 3 1 290.81 323.01 21.26 o -21 3 1 426.45 439.19 24.18 o -19 3 1 2.38 6.35 14.41 o -17 3 1 410.29 474.93 20.78 o -15 3 1 1266.82 1308.44 36.93 o -13 3 1 2642.23 2687.97 59.30 o -11 3 1 65.52 93.47 10.09 o -9 3 1 3.74 7.32 10.58 o -7 3 1 988.52 855.60 21.54 o -5 3 1 1587.60 1573.69 33.26 o -3 3 1 1069.22 1120.84 29.33 o -1 3 1 2271.99 2308.58 52.25 o 1 3 1 37.02 68.69 19.94 o 3 3 1 2057.69 2049.04 42.84 o 5 3 1 3674.88 3693.32 72.73 o 7 3 1 1127.93 1081.78 25.58 o 9 3 1 878.17 809.21 22.98 o 11 3 1 372.79 371.39 20.35 o 13 3 1 205.52 281.36 15.79 o 15 3 1 1344.79 1180.55 31.72 o 17 3 1 58.23 55.71 13.60 o 19 3 1 284.80 215.60 19.86 o 21 3 1 1.04 32.81 19.44 o 23 3 1 8.13 5.74 15.93 o 25 3 1 66.30 54.08 33.43 o 27 3 1 250.39 228.52 37.39 o 29 3 1 6.25 -5.57 27.53 o 31 3 1 14.26 -28.57 40.80 o 33 3 1 15.64 42.82 37.68 o 35 3 1 165.83 147.97 95.07 o 37 3 1 63.08 133.83 41.44 o 39 3 1 73.63 33.45 55.31 o 41 3 1 29.74 80.23 52.51 o -40 4 1 65.20 -109.56 109.56 o -38 4 1 7.98 -4.21 48.62 o -36 4 1 67.42 129.75 58.07 o -34 4 1 148.64 178.48 40.21 o -32 4 1 1072.81 1151.96 79.55 o -30 4 1 591.86 574.05 61.63 o -28 4 1 156.30 150.87 30.86 o -26 4 1 279.97 222.83 29.08 o -24 4 1 171.01 141.29 25.28 o -22 4 1 609.61 572.32 33.92 o -20 4 1 399.70 349.37 27.45 o -18 4 1 820.86 821.66 35.69 o -16 4 1 180.80 210.37 16.59 o -14 4 1 4.42 -13.54 14.23 o -12 4 1 3479.62 3451.28 66.28 o -10 4 1 591.20 624.54 22.08 o -8 4 1 769.11 823.19 33.64 o -6 4 1 718.20 750.26 28.79 o -4 4 1 3541.71 3703.33 63.00 o -2 4 1 26375.13 28280.84 400.93 o 0 4 1 1840.18 1936.95 49.02 o 2 4 1 1042.13 1102.85 30.16 o 4 4 1 1876.61 1885.72 38.70 o 6 4 1 185.88 154.22 15.62 o 8 4 1 1088.39 1121.00 28.30 o 10 4 1 508.89 648.54 29.74 o 12 4 1 96.81 60.88 16.99 o 14 4 1 603.14 587.46 21.61 o 16 4 1 949.65 1089.02 31.41 o 18 4 1 316.92 321.32 22.47 o 20 4 1 0.24 -8.49 18.31 o 22 4 1 15.00 15.57 28.59 o 24 4 1 15.72 67.07 32.23 o 26 4 1 970.81 1079.86 64.98 o 28 4 1 3380.66 3384.19 178.17 o 30 4 1 123.80 70.56 43.50 o 32 4 1 227.95 204.72 41.38 o 34 4 1 21.81 -1.31 40.69 o 36 4 1 138.01 330.26 47.62 o 38 4 1 270.64 221.54 63.82 o 40 4 1 29.25 43.82 53.91 o -39 5 1 1.20 -9.05 67.66 o -37 5 1 25.09 60.02 51.41 o -35 5 1 3.83 17.86 47.46 o -33 5 1 185.38 165.15 53.46 o -31 5 1 447.79 439.04 52.56 o -29 5 1 341.51 361.79 46.01 o -27 5 1 8.38 1.31 38.74 o -25 5 1 69.53 48.39 27.39 o -23 5 1 33.65 40.18 22.66 o -21 5 1 492.91 492.64 33.03 o -19 5 1 1645.96 1789.25 53.92 o -17 5 1 3.65 6.96 17.84 o -15 5 1 1724.91 1809.39 64.71 o -13 5 1 697.40 717.67 29.75 o -11 5 1 10.58 7.73 18.16 o -9 5 1 555.10 572.60 20.70 o -7 5 1 1278.22 1167.64 39.73 o -5 5 1 63.83 96.31 18.73 o -3 5 1 8.60 17.92 17.61 o -1 5 1 3176.79 3420.46 62.51 o 1 5 1 161.10 193.45 18.30 o 3 5 1 756.37 777.11 26.16 o 5 5 1 829.29 888.25 31.81 o 7 5 1 78.73 81.09 19.43 o 9 5 1 1313.88 1243.02 33.36 o 11 5 1 0.28 11.55 16.91 o 13 5 1 107.38 99.23 17.66 o 15 5 1 19.24 45.05 20.19 o 17 5 1 1592.39 1716.13 55.27 o 19 5 1 39.85 17.02 21.60 o 21 5 1 36.18 63.13 23.80 o 23 5 1 44.99 60.62 43.52 o 25 5 1 15.72 58.94 40.63 o 27 5 1 914.54 993.83 64.81 o 29 5 1 69.65 32.14 32.55 o 31 5 1 4.49 19.08 35.89 o 33 5 1 95.85 1.97 43.18 o 35 5 1 6.82 20.40 48.87 o 37 5 1 5.85 79.52 47.69 o 39 5 1 9.14 -286.64 286.64 o -36 6 1 82.15 87.52 58.56 o -34 6 1 156.40 124.41 76.77 o -32 6 1 80.48 124.29 40.34 o -30 6 1 1.23 -28.87 37.13 o -28 6 1 129.44 135.34 42.28 o -26 6 1 11.95 -7.17 69.39 o -24 6 1 306.35 286.05 38.02 o -22 6 1 9.72 29.10 27.77 o -20 6 1 60.58 34.23 30.63 o -18 6 1 3222.15 3326.14 102.39 o -16 6 1 256.39 280.18 27.01 o -14 6 1 1800.97 1700.57 72.42 o -12 6 1 508.60 609.05 33.57 o -10 6 1 17.65 17.08 25.06 o -8 6 1 265.06 283.15 31.30 o -6 6 1 112.22 170.14 26.58 o -4 6 1 4.98 -9.83 17.25 o -2 6 1 903.24 956.58 58.31 o 0 6 1 24.44 -20.13 20.13 o 2 6 1 216.70 188.09 26.12 o 4 6 1 448.96 477.02 25.55 o 6 6 1 38.45 32.52 21.36 o 8 6 1 8.09 -4.79 44.73 o 10 6 1 1356.75 1327.79 84.28 o 12 6 1 1860.90 1902.16 59.44 o 14 6 1 3217.46 3400.65 163.49 o 16 6 1 1779.61 1889.64 54.10 o 18 6 1 65.26 99.31 27.34 o 20 6 1 2.14 1.14 164.29 o 22 6 1 33.11 23.63 36.49 o 24 6 1 158.30 239.00 49.81 o 26 6 1 316.82 345.09 42.81 o 28 6 1 87.59 23.00 47.14 o 30 6 1 21.76 7.59 43.08 o 32 6 1 29.94 52.03 44.22 o 34 6 1 30.59 46.27 58.94 o 36 6 1 94.22 69.87 61.40 o -33 7 1 32.49 99.21 58.38 o -31 7 1 1.63 22.23 88.76 o -29 7 1 16.12 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