#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/21/2202197.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_2202197_Fobs loop_ _publ_author_name 'Ravishankar, T.' 'Chinnakali, K.' 'Nanjundan, S.' 'Radhakrishnan, S.' 'Usman, Anwar' 'Fun, Hoong-Kun' _publ_section_title ; 1-(4-Methacryloyloxyphenyl)-3-(3-bromophenyl)prop-2-en-1-one ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o138 _journal_page_last o140 _journal_volume 59 _journal_year 2003 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.8096 _cell_length_b 5.6168 _cell_length_c 37.2120 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7505 _[local]_cod_data_source_file wn6130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'wn6130 in Pna2(1) (-70 degrees Celcius)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.35 _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' 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 0 0 -48 242.15 585.31 400.36 o 2 0 -48 33.61 468.77 272.13 o 1 1 -48 354.95 739.10 199.49 o 2 1 -48 554.10 941.80 303.29 o 2 0 -47 1412.26 1243.08 278.80 o 0 1 -47 460.30 429.85 251.25 o 1 1 -47 438.72 622.15 185.81 o 2 1 -47 123.93 356.99 163.24 o 1 2 -47 1130.27 1153.44 184.75 o 0 0 -46 1631.39 2231.90 451.92 o 2 0 -46 319.99 387.83 258.15 o 1 1 -46 247.21 365.81 163.57 o 2 1 -46 850.50 918.59 176.76 o 3 1 -46 38.44 -75.33 121.75 o 0 2 -46 102.33 345.85 291.14 o 1 2 -46 576.96 745.80 162.69 o 2 2 -46 164.35 296.31 171.84 o 2 0 -45 1593.74 1629.03 268.60 o 4 0 -45 159.26 237.97 216.45 o 0 1 -45 1030.97 1290.93 267.91 o 1 1 -45 200.55 165.76 132.30 o 2 1 -45 86.25 164.22 134.68 o 3 1 -45 387.26 362.54 159.86 o 4 1 -45 186.69 208.17 326.10 o 1 2 -45 773.84 767.02 157.00 o 2 2 -45 20.38 13.56 132.18 o 3 2 -45 67.86 130.79 164.71 o 0 3 -45 531.54 357.10 221.60 o 1 3 -45 241.53 315.62 188.57 o 0 0 -44 3898.27 3907.37 457.88 o 2 0 -44 78.79 166.71 229.31 o 4 0 -44 799.81 689.01 171.47 o 1 1 -44 902.20 984.93 158.62 o 2 1 -44 699.59 720.89 145.16 o 3 1 -44 17.85 80.01 117.70 o 4 1 -44 164.67 153.93 102.83 o 0 2 -44 167.83 247.50 178.65 o 1 2 -44 433.46 491.87 152.67 o 2 2 -44 11.54 24.67 128.99 o 3 2 -44 949.71 762.23 177.30 o 1 3 -44 237.01 344.68 167.08 o 2 3 -44 306.26 213.10 209.20 o 2 0 -43 2274.88 2260.60 259.58 o 4 0 -43 273.88 347.78 142.45 o 0 1 -43 878.81 972.29 234.43 o 1 1 -43 112.21 188.21 121.23 o 2 1 -43 47.03 43.31 97.91 o 3 1 -43 600.89 556.91 145.78 o 4 1 -43 541.62 539.23 113.79 o 1 2 -43 880.71 1246.46 174.24 o 2 2 -43 385.81 367.41 156.72 o 3 2 -43 375.68 258.46 128.65 o 4 2 -43 223.94 242.32 110.72 o 0 3 -43 144.75 130.83 142.05 o 1 3 -43 143.84 18.57 143.91 o 2 3 -43 50.36 83.45 178.77 o 0 0 -42 4539.82 4795.87 452.09 o 2 0 -42 152.66 279.97 161.83 o 4 0 -42 734.69 729.95 157.33 o 1 1 -42 580.33 587.27 129.71 o 2 1 -42 735.31 703.58 134.73 o 3 1 -42 103.18 178.88 116.54 o 4 1 -42 379.90 390.13 109.58 o 5 1 -42 354.51 306.66 106.13 o 0 2 -42 82.30 78.99 151.89 o 1 2 -42 768.20 923.92 149.10 o 2 2 -42 25.70 -37.91 110.48 o 3 2 -42 683.01 577.80 163.14 o 4 2 -42 64.03 -45.62 90.22 o 1 3 -42 416.49 547.39 155.36 o 2 3 -42 226.72 293.44 160.58 o 3 3 -42 198.94 69.77 113.26 o 2 0 -41 1809.63 1844.03 217.33 o 4 0 -41 367.49 323.58 133.65 o 0 1 -41 1853.27 1829.04 225.85 o 1 1 -41 284.93 355.06 118.42 o 2 1 -41 115.64 264.05 116.33 o 3 1 -41 450.25 615.19 101.30 o 4 1 -41 1001.05 983.57 132.78 o 5 1 -41 59.94 -39.15 89.36 o 1 2 -41 771.45 855.87 132.06 o 2 2 -41 69.73 226.11 141.44 o 3 2 -41 553.78 466.43 141.14 o 4 2 -41 85.80 47.38 83.25 o 5 2 -41 642.34 343.42 122.31 o 0 3 -41 50.62 -53.47 130.80 o 1 3 -41 408.99 494.47 156.84 o 2 3 -41 34.44 132.07 128.37 o 3 3 -41 766.16 593.28 137.63 o 4 3 -41 237.04 275.92 194.63 o 1 4 -41 77.93 109.97 195.68 o 0 0 -40 1477.66 1267.39 242.62 o 2 0 -40 151.04 255.82 147.99 o 4 0 -40 974.28 771.63 134.66 o 6 0 -40 444.10 446.10 174.72 o 1 1 -40 693.37 765.42 127.64 o 2 1 -40 1456.13 1513.85 143.58 o 3 1 -40 237.78 315.24 88.39 o 4 1 -40 180.34 200.45 89.90 o 5 1 -40 167.71 114.00 83.18 o 0 2 -40 60.38 -28.52 106.06 o 1 2 -40 633.44 602.18 127.55 o 2 2 -40 8.64 112.08 101.67 o 3 2 -40 987.90 947.40 124.91 o 4 2 -40 56.03 -20.89 80.99 o 5 2 -40 38.55 95.60 133.09 o 1 3 -40 729.06 599.46 157.77 o 2 3 -40 168.91 280.26 134.16 o 3 3 -40 232.20 218.98 92.12 o 4 3 -40 18.98 -50.41 75.89 o 0 4 -40 283.71 309.52 259.90 o 1 4 -40 11.86 162.89 134.02 o 2 4 -40 37.22 70.93 171.55 o 2 0 -39 2126.93 2176.50 217.61 o 4 0 -39 510.00 647.02 153.07 o 6 0 -39 330.52 330.11 139.82 o 0 1 -39 2676.40 2759.67 239.82 o 1 1 -39 507.90 570.01 111.17 o 2 1 -39 63.55 122.65 93.59 o 3 1 -39 884.16 905.11 106.00 o 4 1 -39 1098.22 1052.20 124.18 o 5 1 -39 62.15 119.40 83.12 o 6 1 -39 321.66 385.92 115.44 o 1 2 -39 1313.00 1312.71 138.07 o 2 2 -39 58.32 120.53 105.54 o 3 2 -39 129.19 93.90 88.08 o 4 2 -39 15.30 66.51 98.97 o 5 2 -39 925.94 666.97 111.19 o 0 3 -39 79.84 -2.23 123.78 o 1 3 -39 551.95 689.90 201.45 o 2 3 -39 73.49 112.54 117.72 o 3 3 -39 483.37 535.37 105.17 o 4 3 -39 71.32 213.60 125.95 o 1 4 -39 90.65 194.08 150.71 o 2 4 -39 451.59 628.28 168.31 o 3 4 -39 26.56 -40.48 95.74 o 0 0 -38 3886.29 3927.82 364.93 o 2 0 -38 316.62 576.80 173.35 o 4 0 -38 769.65 769.65 131.06 o 6 0 -38 128.76 157.68 112.01 o 1 1 -38 562.59 513.37 107.94 o 2 1 -38 1801.12 1849.47 148.72 o 3 1 -38 39.85 92.10 66.36 o 4 1 -38 280.50 305.42 86.75 o 5 1 -38 658.87 462.37 91.24 o 6 1 -38 163.22 121.21 100.22 o 0 2 -38 72.26 -90.99 90.99 o 1 2 -38 830.31 908.61 120.65 o 2 2 -38 78.79 98.99 90.21 o 3 2 -38 1537.02 1572.09 136.92 o 4 2 -38 98.33 140.41 79.80 o 5 2 -38 130.75 33.48 80.10 o 1 3 -38 934.47 1060.82 207.94 o 2 3 -38 111.45 126.72 106.40 o 3 3 -38 36.57 16.75 70.61 o 4 3 -38 8.97 89.34 103.50 o 5 3 -38 412.08 318.47 198.75 o 0 4 -38 908.49 1008.33 284.07 o 1 4 -38 238.91 153.68 106.00 o 2 4 -38 36.15 138.65 112.31 o 3 4 -38 123.13 159.11 208.90 o 2 0 -37 4588.14 4780.32 247.18 o 4 0 -37 194.85 103.85 96.77 o 6 0 -37 1170.07 1094.53 149.36 o 0 1 -37 850.93 825.26 155.21 o 1 1 -37 382.24 388.37 100.89 o 2 1 -37 105.32 152.39 68.94 o 3 1 -37 574.89 574.55 86.52 o 4 1 -37 249.47 287.77 76.97 o 5 1 -37 354.27 287.33 84.73 o 6 1 -37 262.80 315.09 91.07 o 1 2 -37 1403.06 1522.37 135.10 o 2 2 -37 217.48 201.62 77.47 o 3 2 -37 312.37 288.34 86.74 o 4 2 -37 49.47 73.48 76.17 o 5 2 -37 645.32 534.11 100.70 o 6 2 -37 10.82 200.14 109.53 o 0 3 -37 737.84 637.79 155.00 o 1 3 -37 375.66 378.45 132.51 o 2 3 -37 53.38 10.07 94.25 o 3 3 -37 562.30 534.29 99.12 o 4 3 -37 51.90 92.81 76.41 o 5 3 -37 60.65 70.16 98.20 o 1 4 -37 170.55 245.38 116.83 o 2 4 -37 584.12 544.77 123.06 o 3 4 -37 21.43 32.43 96.64 o 4 4 -37 78.16 -32.26 100.62 o 0 0 -36 4504.62 5682.57 447.82 o 2 0 -36 838.37 876.25 118.42 o 4 0 -36 3057.65 3402.57 213.02 o 6 0 -36 605.39 524.13 126.54 o 1 1 -36 1192.97 1228.02 109.36 o 2 1 -36 1827.97 2000.46 118.12 o 3 1 -36 21.11 70.77 62.30 o 4 1 -36 232.01 183.47 70.42 o 5 1 -36 256.63 190.80 64.15 o 6 1 -36 169.92 255.25 90.63 o 7 1 -36 41.15 -1.75 224.47 o 0 2 -36 429.02 354.66 128.03 o 1 2 -36 930.97 763.74 102.40 o 2 2 -36 96.65 51.92 63.59 o 3 2 -36 1711.48 1672.31 131.73 o 4 2 -36 34.98 49.78 66.62 o 5 2 -36 143.71 86.24 77.38 o 6 2 -36 172.63 257.27 100.55 o 1 3 -36 1118.77 882.94 139.32 o 2 3 -36 338.12 400.93 93.89 o 3 3 -36 133.00 154.55 77.00 o 4 3 -36 86.99 78.80 77.46 o 5 3 -36 364.98 141.80 105.73 o 0 4 -36 882.34 860.45 250.34 o 1 4 -36 144.38 154.48 99.73 o 2 4 -36 155.30 219.04 90.46 o 3 4 -36 255.82 144.80 97.57 o 4 4 -36 17.56 0.20 91.85 o 2 0 -35 1181.11 1488.17 141.24 o 4 0 -35 1542.18 1659.53 150.93 o 6 0 -35 876.07 848.54 155.96 o 0 1 -35 2442.72 2671.14 203.67 o 1 1 -35 1426.42 1614.17 123.82 o 2 1 -35 228.24 245.53 68.71 o 3 1 -35 58.48 142.49 61.22 o 4 1 -35 627.02 620.12 96.97 o 5 1 -35 325.20 313.44 71.96 o 6 1 -35 22.32 96.15 96.10 o 7 1 -35 275.68 286.61 107.44 o 1 2 -35 513.69 676.40 106.37 o 2 2 -35 78.59 76.26 65.88 o 3 2 -35 64.60 179.87 80.13 o 4 2 -35 3.77 29.66 60.43 o 5 2 -35 486.11 369.65 92.59 o 6 2 -35 9.38 28.85 75.61 o 0 3 -35 441.78 292.94 156.94 o 1 3 -35 784.93 754.25 127.56 o 2 3 -35 5.19 30.38 72.64 o 3 3 -35 834.74 787.10 96.92 o 4 3 -35 270.41 269.54 84.44 o 5 3 -35 231.50 114.05 106.94 o 1 4 -35 19.08 -64.78 82.60 o 2 4 -35 282.39 225.69 77.73 o 3 4 -35 53.89 -13.94 87.29 o 4 4 -35 89.02 -53.13 92.31 o 0 5 -35 978.99 918.26 228.06 o 2 5 -35 12.18 127.63 150.24 o 0 0 -34 4553.86 5515.97 423.68 o 2 0 -34 1479.66 1538.74 140.07 o 4 0 -34 954.03 1236.18 143.39 o 6 0 -34 441.14 503.30 145.35 o 1 1 -34 866.82 1042.18 107.36 o 2 1 -34 3451.60 3746.74 146.36 o 3 1 -34 1720.84 1741.84 101.62 o 4 1 -34 867.39 798.27 77.44 o 5 1 -34 594.82 565.26 72.44 o 6 1 -34 537.58 527.05 90.58 o 7 1 -34 34.96 131.47 91.06 o 0 2 -34 486.56 559.71 134.24 o 1 2 -34 469.14 492.57 93.44 o 2 2 -34 60.24 76.03 59.71 o 3 2 -34 1133.97 1022.38 101.19 o 4 2 -34 26.86 57.05 76.64 o 5 2 -34 115.37 95.13 60.18 o 6 2 -34 83.06 87.06 80.25 o 7 2 -34 518.10 366.70 259.51 o 1 3 -34 868.93 956.56 131.60 o 2 3 -34 145.48 146.67 68.82 o 3 3 -34 294.89 340.54 78.05 o 4 3 -34 11.67 98.17 69.02 o 5 3 -34 494.48 374.11 117.46 o 6 3 -34 75.79 24.23 95.55 o 0 4 -34 263.59 163.35 186.27 o 1 4 -34 67.77 43.79 79.27 o 2 4 -34 23.83 -53.47 64.78 o 3 4 -34 36.70 107.89 97.49 o 4 4 -34 380.13 410.34 124.17 o 5 4 -34 11.52 -106.96 117.66 o 2 5 -34 456.39 362.27 174.57 o 2 0 -33 989.32 1084.49 113.56 o 4 0 -33 303.11 403.45 107.64 o 6 0 -33 1121.54 931.04 157.27 o 0 1 -33 2001.03 2037.39 165.61 o 1 1 -33 1156.12 1306.76 89.41 o 2 1 -33 103.63 123.50 56.57 o 3 1 -33 998.01 1144.51 86.78 o 4 1 -33 848.47 807.00 74.08 o 5 1 -33 83.36 143.53 60.14 o 6 1 -33 89.78 89.81 69.29 o 7 1 -33 117.55 186.40 91.35 o 1 2 -33 1030.23 1137.75 90.90 o 2 2 -33 177.33 222.51 66.37 o 3 2 -33 870.63 829.53 93.59 o 4 2 -33 29.17 22.00 65.20 o 5 2 -33 1176.19 1016.11 102.67 o 6 2 -33 11.89 73.42 76.52 o 7 2 -33 16.45 145.90 95.32 o 0 3 -33 219.82 190.48 108.85 o 1 3 -33 184.88 259.15 80.64 o 2 3 -33 37.44 65.03 65.74 o 3 3 -33 459.72 448.18 98.57 o 4 3 -33 325.39 363.13 85.17 o 5 3 -33 10.39 -54.35 79.47 o 6 3 -33 39.87 35.32 97.69 o 1 4 -33 189.37 223.11 89.18 o 2 4 -33 944.27 827.68 94.31 o 3 4 -33 261.00 268.02 109.97 o 4 4 -33 204.64 123.04 97.24 o 5 4 -33 31.39 44.10 92.79 o 0 5 -33 476.00 609.22 194.29 o 2 5 -33 37.42 -36.09 109.65 o 3 5 -33 3.11 137.95 112.57 o 0 0 -32 3497.31 4556.97 370.34 o 2 0 -32 2211.17 2349.42 148.89 o 4 0 -32 4532.43 4488.71 224.42 o 6 0 -32 262.19 474.99 144.09 o 1 1 -32 416.52 491.56 63.83 o 2 1 -32 495.46 458.19 63.51 o 3 1 -32 233.65 199.55 55.70 o 4 1 -32 89.36 88.92 51.86 o 5 1 -32 661.61 625.14 71.78 o 6 1 -32 579.57 537.62 84.50 o 7 1 -32 71.23 141.32 98.87 o 0 2 -32 74.09 -0.10 98.85 o 1 2 -32 1160.54 1363.53 91.50 o 2 2 -32 45.97 62.17 52.62 o 3 2 -32 1522.56 1526.47 107.76 o 4 2 -32 245.83 314.87 66.46 o 5 2 -32 329.56 366.66 79.46 o 6 2 -32 55.60 39.14 66.87 o 7 2 -32 498.94 482.61 102.14 o 1 3 -32 638.05 608.26 73.18 o 2 3 -32 330.81 413.16 76.26 o 3 3 -32 173.38 192.59 67.72 o 4 3 -32 34.21 86.63 85.02 o 5 3 -32 248.54 161.23 101.21 o 6 3 -32 69.75 64.29 83.29 o 0 4 -32 1129.16 856.76 197.44 o 1 4 -32 326.14 254.54 76.35 o 2 4 -32 176.78 195.24 76.28 o 3 4 -32 205.43 236.84 100.03 o 4 4 -32 302.90 250.78 112.69 o 5 4 -32 0.04 -78.82 94.06 o 2 5 -32 64.22 113.91 132.37 o 3 5 -32 221.57 120.17 143.03 o 2 0 -31 5772.02 6768.06 286.31 o 4 0 -31 115.96 257.70 91.55 o 6 0 -31 647.22 728.41 153.02 o 8 0 -31 297.29 241.71 305.56 o 0 1 -31 2354.30 2714.03 183.39 o 1 1 -31 1.49 -18.23 44.29 o 2 1 -31 167.35 147.18 50.54 o 3 1 -31 1172.38 1061.71 70.41 o 4 1 -31 2406.68 2158.22 100.16 o 5 1 -31 30.11 -2.54 45.19 o 6 1 -31 537.51 576.54 84.91 o 7 1 -31 453.94 432.26 91.08 o 1 2 -31 2760.64 2949.89 123.84 o 2 2 -31 43.90 162.80 71.12 o 3 2 -31 561.51 424.80 84.51 o 4 2 -31 57.59 60.98 50.81 o 5 2 -31 1069.21 1051.20 113.15 o 6 2 -31 119.83 102.79 68.35 o 7 2 -31 3.25 -4.82 70.96 o 0 3 -31 593.81 437.18 101.32 o 1 3 -31 962.30 905.46 78.09 o 2 3 -31 141.81 107.45 61.09 o 3 3 -31 892.70 939.90 94.92 o 4 3 -31 72.07 96.29 66.48 o 5 3 -31 17.57 -13.11 65.53 o 6 3 -31 163.05 305.41 106.17 o 1 4 -31 703.29 655.83 84.21 o 2 4 -31 742.52 739.56 87.49 o 3 4 -31 62.91 16.53 78.94 o 4 4 -31 107.75 153.64 101.24 o 5 4 -31 1.13 86.92 108.74 o 0 5 -31 300.20 265.57 158.48 o 2 5 -31 52.48 40.52 143.53 o 3 5 -31 24.94 -31.42 79.19 o 4 5 -31 78.08 109.90 108.97 o 0 0 -30 6202.72 6806.84 448.70 o 2 0 -30 2.23 261.11 78.80 o 4 0 -30 1503.24 1520.62 128.21 o 6 0 -30 278.90 195.44 99.66 o 8 0 -30 134.25 -66.44 117.51 o 1 1 -30 29.47 30.89 41.50 o 2 1 -30 1554.68 1856.08 93.31 o 3 1 -30 836.64 795.95 74.67 o 4 1 -30 129.44 206.76 52.27 o 5 1 -30 943.22 911.08 74.75 o 6 1 -30 559.88 659.25 86.86 o 7 1 -30 48.06 177.12 127.36 o 8 1 -30 116.06 287.23 154.20 o 0 2 -30 836.14 903.54 128.97 o 1 2 -30 910.33 921.57 74.19 o 2 2 -30 39.85 99.32 51.72 o 3 2 -30 440.16 487.81 62.86 o 4 2 -30 50.21 76.88 49.81 o 5 2 -30 294.30 255.51 72.42 o 6 2 -30 18.45 39.40 61.94 o 7 2 -30 446.17 370.48 88.58 o 1 3 -30 1664.65 1510.42 154.05 o 2 3 -30 237.53 195.36 63.56 o 3 3 -30 493.58 446.64 78.01 o 4 3 -30 82.47 128.13 64.13 o 5 3 -30 570.37 570.51 100.22 o 6 3 -30 181.12 58.33 83.46 o 7 3 -30 106.47 149.93 196.19 o 0 4 -30 251.40 240.69 173.80 o 1 4 -30 7.78 -7.39 59.12 o 2 4 -30 47.06 31.52 56.46 o 3 4 -30 72.99 64.46 76.49 o 4 4 -30 686.87 512.03 118.05 o 5 4 -30 25.53 58.86 80.09 o 6 4 -30 31.37 -137.61 137.61 o 1 5 -30 61.57 47.35 115.01 o 2 5 -30 460.96 335.77 111.76 o 3 5 -30 70.29 17.34 95.01 o 4 5 -30 38.97 6.37 97.52 o 2 0 -29 5898.62 6707.74 341.16 o 4 0 -29 1602.35 1792.70 131.48 o 6 0 -29 413.83 419.24 108.89 o 8 0 -29 360.75 235.91 130.86 o 0 1 -29 5828.17 6842.77 315.73 o 1 1 -29 1476.74 1676.19 115.96 o 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