#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:22:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181013 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/93/2209312.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_2209312_Fobs loop_ _publ_author_name 'Ng, Shea-Lin' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Shettigar, Venkataraya' 'Patil, P. S.' 'Dharmaprakash, S. M.' _publ_section_title ; 3-(4-Bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one ; _journal_coeditor_code SJ2056 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2175 _journal_page_last o2177 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.962 _cell_angle_gamma 90.000 _cell_length_a 15.4427 _cell_length_b 13.9304 _cell_length_c 5.8527 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.6005 _cod_data_source_file sj2056Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' patil18m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.46 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 5232.48 -1.69 1.69 o 2 0 0 2072.49 2088.64 65.79 o 3 0 0 2528.06 2371.14 78.09 o 4 0 0 5026.75 5183.50 223.82 o 5 0 0 1382.70 1415.20 59.99 o 6 0 0 5229.12 5063.90 162.69 o 8 0 0 12914.83 13586.07 563.04 o 9 0 0 2071.96 2006.66 82.74 o 10 0 0 926.02 945.41 61.91 o 11 0 0 26.63 69.61 17.14 o 12 0 0 287.41 361.09 26.02 o 13 0 0 3520.20 3521.52 107.47 o 14 0 0 3.65 33.73 19.83 o 15 0 0 365.24 340.58 46.49 o 16 0 0 7.01 -10.75 20.62 o 17 0 0 114.45 147.87 36.78 o 18 0 0 1402.33 1510.46 154.68 o 19 0 0 1843.45 2120.67 156.54 o 20 0 0 1527.14 1637.45 144.94 o 21 0 0 758.69 889.57 114.93 o 22 0 0 544.75 752.52 113.07 o 23 0 0 114.70 231.09 77.03 o 24 0 0 426.09 482.14 101.01 o 25 0 0 393.64 676.26 115.39 o 1 1 0 33.35 3.33 1.93 o 2 1 0 1367.49 1449.71 32.12 o 3 1 0 608.02 640.07 29.69 o 4 1 0 555.57 542.83 21.90 o 5 1 0 7517.93 7760.51 162.61 o 6 1 0 2829.10 2943.39 134.90 o 7 1 0 11054.05 11465.10 337.58 o 8 1 0 1092.40 1037.85 56.79 o 9 1 0 1269.36 1330.40 38.67 o 10 1 0 910.09 902.20 28.54 o 11 1 0 4706.88 4631.93 80.06 o 12 1 0 6181.99 6285.29 96.65 o 13 1 0 4160.32 4392.17 69.28 o 14 1 0 1168.99 1214.26 37.24 o 15 1 0 2138.70 2246.86 61.30 o 16 1 0 855.90 920.87 39.67 o 17 1 0 387.20 408.70 42.94 o 18 1 0 44.88 63.69 28.70 o 19 1 0 1004.40 1070.37 64.12 o 20 1 0 439.06 367.71 55.83 o 21 1 0 407.67 420.92 62.37 o 22 1 0 262.68 350.43 62.00 o 23 1 0 17.52 33.27 39.79 o 24 1 0 63.90 -17.96 40.89 o 25 1 0 105.55 92.95 50.37 o 0 2 0 235.31 124.72 11.47 o 1 2 0 815.12 839.24 17.12 o 2 2 0 389.60 394.42 14.21 o 3 2 0 776.95 767.82 17.33 o 4 2 0 1619.38 1712.20 38.08 o 5 2 0 645.25 669.85 29.43 o 6 2 0 195.78 210.00 19.45 o 7 2 0 99.82 91.39 19.93 o 8 2 0 296.64 269.88 23.23 o 9 2 0 145.47 168.43 16.20 o 10 2 0 15.71 17.66 10.82 o 11 2 0 29.16 18.57 10.42 o 12 2 0 9.63 10.07 8.83 o 13 2 0 20.79 18.72 9.58 o 14 2 0 20.75 29.98 11.11 o 15 2 0 1.92 1.89 13.52 o 16 2 0 70.81 59.21 19.63 o 17 2 0 99.87 112.14 34.67 o 18 2 0 57.01 101.34 46.04 o 19 2 0 7.46 32.04 27.94 o 20 2 0 42.31 -6.13 26.47 o 21 2 0 70.68 83.78 54.60 o 22 2 0 12.63 59.85 42.29 o 23 2 0 26.45 22.14 41.39 o 24 2 0 18.93 -9.58 38.85 o 25 2 0 6.39 26.84 40.41 o 1 3 0 63.98 65.59 3.79 o 2 3 0 654.43 714.85 17.08 o 3 3 0 259.44 277.60 9.64 o 4 3 0 237.31 246.94 10.30 o 5 3 0 1987.56 2078.60 60.62 o 6 3 0 702.68 645.41 20.32 o 7 3 0 4427.50 4752.95 102.72 o 8 3 0 70.67 68.83 10.74 o 9 3 0 673.04 696.63 24.65 o 10 3 0 17.63 11.29 8.84 o 11 3 0 678.43 699.43 21.36 o 12 3 0 3900.20 3906.60 65.30 o 13 3 0 2058.88 2114.51 39.59 o 14 3 0 26.31 25.15 10.70 o 15 3 0 681.90 685.53 33.40 o 16 3 0 59.42 47.19 22.46 o 17 3 0 20.98 1.14 24.49 o 18 3 0 5.61 -25.03 25.03 o 19 3 0 484.33 622.26 54.49 o 20 3 0 237.13 155.09 45.09 o 21 3 0 172.21 127.38 35.74 o 22 3 0 64.75 60.56 42.05 o 23 3 0 14.65 44.74 72.08 o 24 3 0 42.98 50.97 43.68 o 25 3 0 155.19 187.05 55.00 o 0 4 0 152459.23 153141.67 3198.86 o 1 4 0 3102.51 2862.38 51.59 o 2 4 0 4809.39 4692.82 101.35 o 3 4 0 1313.99 1256.05 27.86 o 4 4 0 3110.47 3131.07 51.14 o 5 4 0 418.34 387.28 13.17 o 6 4 0 2790.73 2644.99 52.22 o 7 4 0 7225.62 7480.42 152.76 o 8 4 0 10326.33 11000.30 193.41 o 9 4 0 1535.30 1463.13 34.73 o 10 4 0 294.30 285.33 19.26 o 11 4 0 220.00 227.59 15.04 o 12 4 0 123.69 126.43 13.35 o 13 4 0 2022.12 2228.24 47.22 o 14 4 0 23.59 30.22 12.91 o 15 4 0 216.66 252.02 21.57 o 16 4 0 4.50 19.86 21.43 o 17 4 0 64.35 72.88 30.69 o 18 4 0 999.56 1138.13 67.90 o 19 4 0 1316.11 1477.71 77.35 o 20 4 0 1273.88 1309.88 129.38 o 21 4 0 546.47 546.83 56.37 o 22 4 0 305.44 276.13 44.22 o 23 4 0 64.03 150.45 87.78 o 24 4 0 215.89 201.19 56.05 o 25 4 0 259.51 211.96 187.32 o 1 5 0 136.83 126.09 7.72 o 2 5 0 103.10 87.16 5.56 o 3 5 0 634.77 655.23 19.07 o 4 5 0 1534.86 1546.05 31.89 o 5 5 0 8613.51 8825.56 131.27 o 6 5 0 2756.80 2727.88 52.59 o 7 5 0 8093.85 8077.24 164.21 o 8 5 0 3708.92 3643.83 69.57 o 9 5 0 1661.08 1710.40 39.25 o 10 5 0 1431.30 1408.98 27.87 o 11 5 0 6111.67 5974.49 93.30 o 12 5 0 3989.14 3938.75 69.02 o 13 5 0 3796.22 3936.42 76.63 o 14 5 0 3252.75 3206.43 68.01 o 15 5 0 2913.05 3142.36 68.44 o 16 5 0 1282.31 1285.65 60.82 o 17 5 0 534.51 473.09 47.11 o 18 5 0 57.42 39.16 29.71 o 19 5 0 1043.41 1010.32 81.95 o 20 5 0 444.55 319.27 44.03 o 21 5 0 500.52 470.19 51.69 o 22 5 0 225.74 224.44 53.30 o 23 5 0 4.94 -8.52 29.01 o 24 5 0 16.21 54.73 44.01 o 25 5 0 39.21 98.27 48.76 o 0 6 0 2409.62 2365.67 46.02 o 1 6 0 4205.47 4188.25 59.10 o 2 6 0 2205.00 2231.20 35.43 o 3 6 0 2783.22 2752.71 42.63 o 4 6 0 5395.48 5592.76 92.00 o 5 6 0 2694.18 2688.72 56.42 o 6 6 0 1103.16 1016.00 26.02 o 7 6 0 847.43 804.88 19.73 o 8 6 0 1055.63 1041.81 23.95 o 9 6 0 543.95 522.70 17.94 o 10 6 0 17.05 25.28 8.81 o 11 6 0 193.84 201.45 15.35 o 12 6 0 39.23 17.11 10.20 o 13 6 0 146.11 132.55 17.15 o 14 6 0 54.64 74.88 20.53 o 15 6 0 4.94 7.50 14.66 o 16 6 0 281.04 269.12 27.62 o 17 6 0 450.67 446.91 38.53 o 18 6 0 328.57 433.54 47.79 o 19 6 0 70.16 78.39 52.00 o 20 6 0 265.91 234.02 41.13 o 21 6 0 372.58 412.15 67.47 o 22 6 0 74.35 60.63 33.03 o 23 6 0 167.31 165.62 39.74 o 24 6 0 126.97 139.09 40.11 o 1 7 0 59.89 56.26 6.22 o 2 7 0 629.93 597.80 14.82 o 3 7 0 0.22 -1.45 4.48 o 4 7 0 161.39 191.50 12.70 o 5 7 0 124.83 141.82 11.43 o 6 7 0 70.46 98.93 8.61 o 7 7 0 159.50 164.13 12.15 o 8 7 0 796.13 839.79 21.85 o 9 7 0 92.17 88.72 10.19 o 10 7 0 497.66 488.41 29.27 o 11 7 0 269.24 263.71 19.27 o 12 7 0 534.09 470.43 24.81 o 13 7 0 225.04 210.12 19.85 o 14 7 0 176.36 164.16 18.97 o 15 7 0 66.98 41.42 15.16 o 16 7 0 161.72 150.53 24.89 o 17 7 0 174.72 190.28 32.30 o 18 7 0 167.16 152.72 42.73 o 19 7 0 70.34 85.38 33.42 o 20 7 0 60.67 27.65 30.52 o 21 7 0 42.30 62.37 33.52 o 22 7 0 19.20 33.67 31.91 o 23 7 0 0.14 24.55 49.72 o 24 7 0 0.46 46.66 33.65 o 0 8 0 16472.08 17762.64 374.30 o 1 8 0 788.59 675.98 15.86 o 2 8 0 4073.91 4111.51 54.45 o 3 8 0 25.55 33.82 5.71 o 4 8 0 623.80 693.62 16.59 o 5 8 0 11.91 12.73 5.99 o 6 8 0 420.35 378.91 17.84 o 7 8 0 2950.31 2998.56 43.70 o 8 8 0 4478.07 4668.58 65.99 o 9 8 0 607.51 625.91 21.19 o 10 8 0 9.52 5.47 8.96 o 11 8 0 861.76 842.56 30.88 o 12 8 0 3.19 -0.53 11.59 o 13 8 0 386.35 380.40 24.71 o 14 8 0 102.97 133.57 19.07 o 15 8 0 44.72 43.62 17.09 o 16 8 0 1.36 18.46 18.99 o 17 8 0 3.22 -13.19 18.81 o 18 8 0 371.30 402.54 40.09 o 19 8 0 480.26 434.38 48.48 o 20 8 0 731.92 699.10 59.70 o 21 8 0 163.83 117.45 37.59 o 22 8 0 22.13 33.98 32.01 o 23 8 0 8.16 -27.21 29.75 o 24 8 0 7.68 58.27 35.22 o 1 9 0 110.19 125.21 7.99 o 2 9 0 367.35 382.69 12.56 o 3 9 0 383.54 412.53 12.12 o 4 9 0 1166.72 1206.58 23.59 o 5 9 0 3990.33 4084.70 64.30 o 6 9 0 1715.36 1740.85 31.57 o 7 9 0 3418.81 3554.55 52.96 o 8 9 0 2740.78 2835.94 48.90 o 9 9 0 992.15 1072.28 27.58 o 10 9 0 585.90 579.94 23.18 o 11 9 0 3262.25 3278.29 67.42 o 12 9 0 1419.93 1511.05 43.23 o 13 9 0 1987.82 2051.36 52.86 o 14 9 0 2882.25 2999.61 69.92 o 15 9 0 1646.27 1695.79 59.01 o 16 9 0 638.86 614.89 40.20 o 17 9 0 302.01 378.00 67.51 o 18 9 0 26.77 48.74 25.94 o 19 9 0 590.85 713.38 50.58 o 20 9 0 234.94 258.73 43.34 o 21 9 0 330.92 389.02 71.09 o 22 9 0 69.57 21.04 31.67 o 23 9 0 0.80 54.36 35.38 o 0 10 0 3434.92 3563.24 95.22 o 1 10 0 4440.47 4546.42 65.21 o 2 10 0 2558.73 2644.86 44.48 o 3 10 0 2095.08 2169.38 31.72 o 4 10 0 3474.65 3667.25 53.01 o 5 10 0 2269.34 2318.88 38.00 o 6 10 0 1215.28 1219.91 24.49 o 7 10 0 1255.96 1286.65 26.37 o 8 10 0 757.70 812.66 22.57 o 9 10 0 443.31 414.06 20.12 o 10 10 0 27.91 33.67 12.22 o 11 10 0 198.46 219.20 19.75 o 12 10 0 7.30 21.76 13.79 o 13 10 0 164.77 147.22 19.36 o 14 10 0 3.05 8.77 15.79 o 15 10 0 3.50 25.37 20.09 o 16 10 0 135.78 146.63 26.06 o 17 10 0 309.63 372.85 35.26 o 18 10 0 365.51 465.50 45.28 o 19 10 0 152.40 164.49 42.27 o 20 10 0 350.90 417.82 51.41 o 21 10 0 363.07 406.70 53.81 o 22 10 0 97.08 82.41 49.92 o 23 10 0 222.26 311.22 97.06 o 1 11 0 128.17 124.56 9.84 o 2 11 0 1535.17 1621.01 31.03 o 3 11 0 110.77 117.57 10.53 o 4 11 0 25.50 30.47 7.07 o 5 11 0 43.03 50.25 8.89 o 6 11 0 448.16 473.40 17.36 o 7 11 0 137.42 140.36 11.91 o 8 11 0 960.89 1048.22 30.05 o 9 11 0 72.51 66.47 14.86 o 10 11 0 1236.37 1251.16 42.21 o 11 11 0 1088.70 1105.52 52.84 o 12 11 0 87.15 54.89 19.64 o 13 11 0 54.15 28.76 18.52 o 14 11 0 292.07 283.99 35.99 o 15 11 0 16.76 16.17 20.05 o 16 11 0 395.73 464.31 41.21 o 17 11 0 406.04 376.14 45.48 o 18 11 0 378.38 352.02 40.98 o 19 11 0 7.53 -9.54 30.86 o 20 11 0 1.96 -26.39 33.68 o 21 11 0 11.14 41.92 41.95 o 22 11 0 133.88 86.58 49.15 o 0 12 0 733.11 752.24 40.83 o 1 12 0 17.97 -9.08 9.08 o 2 12 0 1065.54 1191.83 32.21 o 3 12 0 614.95 662.19 25.01 o 4 12 0 2.79 8.90 10.63 o 5 12 0 123.88 155.30 16.90 o 6 12 0 3.73 1.71 13.47 o 7 12 0 560.70 567.80 27.35 o 8 12 0 898.56 1010.55 36.36 o 9 12 0 138.92 86.72 22.09 o 10 12 0 101.31 119.98 24.11 o 11 12 0 1124.83 1084.19 66.07 o 12 12 0 5.99 9.09 20.00 o 13 12 0 18.32 51.72 24.27 o 14 12 0 115.30 72.31 27.95 o 15 12 0 2.31 -22.00 22.00 o 16 12 0 30.45 24.65 24.57 o 17 12 0 38.93 101.71 30.08 o 18 12 0 84.69 85.35 31.92 o 19 12 0 90.39 -1.50 34.02 o 20 12 0 267.73 263.95 48.52 o 21 12 0 1.91 34.55 55.76 o 1 13 0 48.78 28.71 12.71 o 2 13 0 164.47 189.74 18.26 o 3 13 0 132.04 141.80 19.21 o 4 13 0 330.11 345.05 22.64 o 5 13 0 908.15 987.59 35.79 o 6 13 0 528.89 559.60 28.40 o 7 13 0 908.18 1000.68 37.06 o 8 13 0 699.86 692.23 41.01 o 9 13 0 210.39 207.87 27.13 o 10 13 0 53.82 21.97 19.06 o 11 13 0 815.32 776.51 59.90 o 12 13 0 358.55 421.59 39.27 o 13 13 0 631.16 644.63 58.58 o 14 13 0 985.23 938.92 56.12 o 15 13 0 317.62 301.57 58.12 o 16 13 0 79.47 31.82 27.00 o 17 13 0 88.55 74.49 31.92 o 18 13 0 5.26 -16.33 27.62 o 19 13 0 176.74 170.57 38.02 o 20 13 0 61.02 32.88 63.02 o 21 13 0 124.54 66.67 78.19 o 0 14 0 1808.72 1960.95 72.98 o 1 14 0 2219.46 2387.36 58.22 o 2 14 0 1389.41 1488.31 48.96 o 3 14 0 714.40 724.70 35.87 o 4 14 0 886.02 930.59 40.39 o 5 14 0 902.54 916.90 50.73 o 6 14 0 603.47 665.28 35.77 o 7 14 0 765.27 769.26 38.50 o 8 14 0 293.69 317.98 32.19 o 9 14 0 219.16 211.03 28.70 o 10 14 0 153.08 169.87 27.91 o 11 14 0 39.96 46.71 32.95 o 12 14 0 13.97 21.28 22.85 o 13 14 0 31.97 47.98 32.17 o 14 14 0 27.77 38.49 26.42 o 15 14 0 35.83 34.18 28.78 o 16 14 0 7.18 30.26 27.52 o 17 14 0 55.55 39.67 29.28 o 18 14 0 162.24 170.76 37.65 o 19 14 0 146.55 123.47 42.55 o 20 14 0 217.54 217.62 48.15 o 1 15 0 57.01 69.58 16.52 o 2 15 0 952.63 1019.21 48.03 o 3 15 0 131.51 172.98 23.50 o 4 15 0 9.47 4.08 14.29 o 5 15 0 123.02 147.78 22.49 o 6 15 0 288.36 271.28 27.78 o 7 15 0 168.15 215.30 25.73 o 8 15 0 549.51 529.17 48.38 o 9 15 0 308.23 386.71 44.48 o 10 15 0 1106.01 1062.11 65.66 o 11 15 0 612.72 593.38 54.34 o 12 15 0 368.41 348.39 39.70 o 13 15 0 208.11 167.82 32.44 o 14 15 0 189.97 191.33 39.88 o 15 15 0 89.00 100.44 31.42 o 16 15 0 256.10 351.93 43.70 o 17 15 0 232.24 227.73 39.71 o 18 15 0 313.55 312.19 46.19 o 19 15 0 44.21 45.08 33.46 o 0 16 0 5.50 15.21 20.87 o 1 16 0 50.82 31.66 17.95 o 2 16 0 90.82 112.85 21.63 o 3 16 0 1302.53 1370.86 52.46 o 4 16 0 198.85 262.10 27.87 o 5 16 0 140.71 184.09 25.15 o 6 16 0 89.60 73.06 21.59 o 7 16 0 27.88 52.98 27.55 o 8 16 0 46.89 29.02 30.27 o 9 16 0 21.94 48.56 27.60 o 10 16 0 26.95 -1.97 26.70 o 11 16 0 717.00 617.62 57.46 o 12 16 0 2.00 7.36 27.40 o 13 16 0 0.80 37.70 32.85 o 14 16 0 36.45 -19.47 29.23 o 15 16 0 0.21 -33.69 33.69 o 16 16 0 124.76 109.32 40.69 o 17 16 0 91.62 85.85 40.03 o 18 16 0 21.07 6.89 35.74 o 1 17 0 31.05 46.29 19.98 o 2 17 0 16.94 2.80 18.17 o 3 17 0 38.57 66.79 20.71 o 4 17 0 13.78 -8.29 17.54 o 5 17 0 60.07 41.35 20.06 o 6 17 0 56.28 94.67 22.45 o 7 17 0 121.31 32.98 42.37 o 8 17 0 16.34 41.77 30.25 o 9 17 0 4.63 7.19 37.94 o 10 17 0 5.04 -20.96 27.50 o 11 17 0 63.50 63.18 33.27 o 12 17 0 80.74 40.95 48.57 o 13 17 0 109.73 181.68 58.53 o 14 17 0 99.19 105.80 39.71 o 15 17 0 2.26 20.65 58.13 o 16 17 0 9.12 42.88 42.12 o 17 17 0 11.93 90.36 40.06 o 0 18 0 365.70 305.24 53.52 o 1 18 0 566.16 742.36 50.59 o 2 18 0 507.55 568.54 66.23 o 3 18 0 121.27 162.31 27.67 o 4 18 0 35.92 41.22 22.71 o 5 18 0 149.18 229.43 44.41 o 6 18 0 139.22 137.90 30.42 o 7 18 0 262.39 317.34 52.23 o 8 18 0 67.58 42.59 30.82 o 9 18 0 73.46 69.15 32.44 o 10 18 0 152.17 93.65 34.47 o 11 18 0 6.78 21.45 29.97 o 12 18 0 45.65 36.25 32.31 o 13 18 0 9.87 -26.82 29.76 o 14 18 0 46.42 -27.16 33.72 o 15 18 0 67.49 63.80 39.00 o 16 18 0 7.23 -34.18 34.18 o 1 19 0 6.65 16.17 24.51 o 2 19 0 187.54 183.00 35.23 o 3 19 0 64.36 88.67 27.21 o 4 19 0 64.96 53.21 26.17 o 5 19 0 69.92 61.96 25.35 o 6 19 0 68.34 49.90 32.10 o 7 19 0 36.29 51.83 31.42 o 8 19 0 176.68 168.64 40.02 o 9 19 0 333.01 432.55 53.44 o 10 19 0 522.35 533.50 68.76 o 11 19 0 75.97 49.68 35.69 o 12 19 0 176.47 162.74 64.06 o 13 19 0 137.60 35.43 36.09 o 14 19 0 85.76 67.14 40.28 o 0 20 0 3.84 -34.49 34.49 o 1 20 0 66.51 83.76 32.48 o 2 20 0 8.40 -6.23 27.10 o 3 20 0 932.21 1085.45 76.65 o 4 20 0 208.60 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