#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:28:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181241 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/19/2231983.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_2231983_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Loh, Wan-Sin' 'Sarojini, B. K.' 'Khaleel, V. Musthafa' 'Narayana, B.' _publ_section_title ; 2,3-Dibromo-3-(4-chlorophenyl)-1-(2-hydroxyphenyl)propan-1-one ; _journal_coeditor_code LH5331 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2651 _journal_page_last o2652 _journal_volume 67 _journal_year 2011 _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 103.290 _cell_angle_gamma 90.000 _cell_length_a 29.0749 _cell_length_b 9.2358 _cell_length_c 11.4374 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.6601 _cod_data_source_file lh5331Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bks1m in C2/c (RT)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.59 _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 4 0 0 721.10 857.66 30.45 o 6 0 0 16141.99 16729.39 495.19 o 10 0 0 1652.82 1975.29 74.34 o 12 0 0 73341.91 72715.53 1244.28 o 14 0 0 36086.13 37353.69 642.47 o 16 0 0 7297.29 8032.17 144.91 o 18 0 0 5494.04 5614.57 105.47 o 20 0 0 31226.54 32181.81 898.24 o 22 0 0 20850.49 21109.76 458.86 o 24 0 0 146.19 159.72 48.93 o 26 0 0 7292.10 7201.63 175.42 o 28 0 0 1974.69 2093.17 82.72 o 30 0 0 1513.36 1465.27 70.65 o 32 0 0 22.19 46.06 49.53 o 34 0 0 2951.95 3230.29 109.93 o 36 0 0 25.76 14.36 54.19 o 38 0 0 1.50 -27.12 57.19 o 40 0 0 11.42 27.51 87.30 o 42 0 0 294.46 417.43 96.95 o 5 1 0 4424.22 4247.60 134.58 o 7 1 0 25311.27 27887.74 818.44 o 9 1 0 48251.02 47940.08 1590.06 o 11 1 0 13794.28 14568.31 455.06 o 13 1 0 21959.18 22072.01 296.46 o 15 1 0 1872.46 2012.30 44.49 o 17 1 0 1445.68 1618.08 34.67 o 19 1 0 1800.91 1793.87 38.65 o 21 1 0 16104.11 16168.53 222.33 o 23 1 0 670.72 734.76 31.44 o 25 1 0 1426.67 1281.13 42.77 o 27 1 0 312.06 283.91 31.45 o 29 1 0 1201.40 1202.75 43.63 o 31 1 0 134.15 145.42 34.57 o 33 1 0 1465.24 1344.41 49.27 o 35 1 0 569.41 557.40 42.74 o 37 1 0 2.95 -38.51 38.51 o 39 1 0 2.57 -20.15 40.71 o 41 1 0 112.51 114.02 65.52 o 0 2 0 26.93 -2.94 2.94 o 4 2 0 165.99 304.89 24.67 o 6 2 0 28798.37 32860.90 965.21 o 8 2 0 17193.54 11503.21 338.88 o 10 2 0 97159.84 97147.95 1451.34 o 12 2 0 10693.17 11120.28 170.84 o 14 2 0 5225.79 5564.45 106.91 o 16 2 0 16052.54 15759.94 241.74 o 18 2 0 20397.83 20633.09 314.43 o 20 2 0 3368.79 3495.53 65.93 o 22 2 0 1456.25 1363.79 37.76 o 24 2 0 7691.10 7538.35 127.74 o 26 2 0 1410.22 1437.53 50.36 o 28 2 0 3.31 16.33 30.57 o 30 2 0 1043.48 1017.74 42.85 o 32 2 0 1683.70 1617.03 56.33 o 34 2 0 10.49 -14.24 37.46 o 36 2 0 412.60 454.27 43.46 o 38 2 0 109.30 78.55 41.21 o 40 2 0 121.42 105.27 64.91 o 42 2 0 4.33 -26.70 66.31 o 7 3 0 13.25 4.42 9.25 o 9 3 0 20629.95 20698.59 278.62 o 11 3 0 92516.58 92638.56 1229.50 o 13 3 0 1326.38 1508.81 31.27 o 15 3 0 9287.04 8479.59 135.71 o 17 3 0 538.56 695.85 73.92 o 19 3 0 11653.73 11956.52 279.33 o 21 3 0 725.49 702.34 29.92 o 23 3 0 11330.70 11229.59 179.85 o 25 3 0 2816.84 2802.12 77.29 o 27 3 0 152.03 144.97 32.18 o 29 3 0 53.77 48.93 33.31 o 31 3 0 2044.07 2240.17 65.80 o 33 3 0 345.55 389.99 40.81 o 35 3 0 95.41 16.46 54.04 o 37 3 0 294.16 271.40 43.03 o 39 3 0 89.92 123.60 168.82 o 41 3 0 1.24 -5.03 121.16 o 0 4 0 21059.64 22360.62 663.38 o 2 4 0 37850.04 38238.95 658.00 o 4 4 0 6251.75 6354.10 90.35 o 6 4 0 3538.36 4041.62 80.80 o 8 4 0 10834.53 11326.81 142.34 o 10 4 0 35844.42 36363.79 443.25 o 12 4 0 11125.82 10322.51 130.90 o 14 4 0 2149.34 2155.48 37.34 o 16 4 0 6.30 39.63 17.29 o 18 4 0 3998.46 4029.08 75.62 o 20 4 0 1844.10 1970.52 53.73 o 22 4 0 3788.04 3776.31 75.86 o 24 4 0 3312.65 3622.53 91.05 o 26 4 0 48.68 6.15 38.47 o 28 4 0 43.43 48.02 40.94 o 30 4 0 688.17 600.43 42.03 o 32 4 0 1050.45 1071.36 49.16 o 34 4 0 112.41 48.78 40.94 o 36 4 0 56.59 14.99 41.53 o 38 4 0 3.54 -48.62 64.71 o 40 4 0 29.80 123.80 72.00 o 1 5 0 7725.03 7725.45 109.85 o 3 5 0 2261.96 2330.50 38.61 o 5 5 0 10400.64 10563.20 147.91 o 7 5 0 8847.86 8458.54 109.75 o 9 5 0 4587.12 4552.22 64.36 o 11 5 0 424.04 435.51 17.81 o 13 5 0 15605.41 15715.17 196.72 o 15 5 0 94.89 94.90 14.67 o 17 5 0 2795.27 2703.05 53.84 o 19 5 0 150.91 195.51 27.96 o 21 5 0 5851.34 5964.22 127.34 o 23 5 0 682.64 736.26 45.47 o 25 5 0 28.76 41.14 46.65 o 27 5 0 9.59 18.35 43.13 o 29 5 0 1129.82 1097.35 57.25 o 31 5 0 157.99 177.15 49.04 o 33 5 0 251.42 288.79 52.22 o 35 5 0 184.68 199.43 69.43 o 37 5 0 49.00 -16.17 68.54 o 39 5 0 4.52 71.37 71.18 o 0 6 0 33020.21 32769.93 701.07 o 2 6 0 433.76 432.01 20.72 o 4 6 0 4422.57 4286.48 91.46 o 6 6 0 5102.68 4897.28 71.05 o 8 6 0 31428.77 30426.91 348.02 o 10 6 0 2451.79 2078.32 40.68 o 12 6 0 7994.53 7901.17 105.57 o 14 6 0 16257.86 16514.60 207.92 o 16 6 0 9526.84 9568.75 139.99 o 18 6 0 2171.96 2176.61 57.97 o 20 6 0 3001.47 3168.91 84.58 o 22 6 0 2743.95 3063.86 112.69 o 24 6 0 596.02 539.55 48.03 o 26 6 0 2487.08 2604.44 143.59 o 28 6 0 549.50 625.45 59.51 o 30 6 0 29.21 57.73 55.18 o 32 6 0 8.73 0.05 50.01 o 34 6 0 805.57 863.89 52.31 o 36 6 0 68.25 58.35 71.07 o 38 6 0 14.83 8.15 106.62 o 1 7 0 15032.94 14294.60 223.72 o 3 7 0 9803.53 9356.32 151.01 o 5 7 0 131.01 145.99 35.66 o 7 7 0 16047.15 15385.59 259.26 o 9 7 0 1046.29 1109.98 35.62 o 11 7 0 4505.53 4607.96 77.40 o 13 7 0 4227.49 4236.38 72.20 o 15 7 0 126.77 158.10 24.33 o 17 7 0 71.16 58.14 37.14 o 19 7 0 2383.30 2345.99 63.70 o 21 7 0 1483.85 1558.29 97.44 o 23 7 0 1424.21 1379.00 117.22 o 25 7 0 336.10 301.64 49.49 o 27 7 0 81.63 47.59 49.86 o 29 7 0 99.39 165.21 62.91 o 31 7 0 212.98 131.91 63.87 o 33 7 0 104.68 72.15 40.81 o 35 7 0 28.36 -79.63 102.10 o 37 7 0 0.24 -10.49 108.88 o 0 8 0 25973.49 25028.70 542.90 o 2 8 0 12820.63 12723.98 209.49 o 4 8 0 245.02 285.16 26.78 o 6 8 0 7878.61 7466.77 126.58 o 8 8 0 7564.28 7238.85 123.20 o 10 8 0 8075.90 7805.39 131.08 o 12 8 0 2.80 15.63 25.16 o 14 8 0 199.32 223.90 40.02 o 16 8 0 1287.68 1324.54 54.46 o 18 8 0 5596.35 5642.57 135.45 o 20 8 0 2.87 18.71 40.67 o 22 8 0 14.46 -58.11 58.11 o 24 8 0 760.73 620.97 65.30 o 26 8 0 784.12 647.32 69.27 o 28 8 0 3.33 -32.81 62.05 o 30 8 0 57.55 63.15 64.89 o 32 8 0 454.13 421.54 54.33 o 34 8 0 41.42 -79.82 109.27 o 1 9 0 151.85 178.45 28.25 o 3 9 0 3158.47 2920.45 66.53 o 5 9 0 507.84 511.91 37.43 o 7 9 0 86.93 69.00 29.17 o 9 9 0 4.48 29.01 28.85 o 11 9 0 1229.96 1126.14 50.36 o 13 9 0 247.17 273.20 34.05 o 15 9 0 188.56 222.17 42.16 o 17 9 0 104.76 141.68 43.26 o 19 9 0 586.65 674.24 93.90 o 21 9 0 369.62 304.01 47.36 o 23 9 0 429.87 406.54 89.44 o 25 9 0 16.97 47.90 62.73 o 27 9 0 92.61 52.63 66.73 o 29 9 0 38.88 -61.26 106.23 o 31 9 0 274.28 190.70 57.78 o 0 10 0 2809.81 2750.62 127.72 o 2 10 0 57.99 96.95 37.56 o 4 10 0 612.74 577.69 41.40 o 6 10 0 293.71 400.07 39.75 o 8 10 0 2536.84 2428.46 72.25 o 10 10 0 71.94 103.27 32.05 o 12 10 0 538.22 596.34 37.95 o 14 10 0 1220.26 1138.10 64.10 o 16 10 0 198.52 226.10 45.89 o 18 10 0 6.00 27.89 45.06 o 20 10 0 95.78 115.81 47.51 o 22 10 0 486.68 455.48 52.90 o 24 10 0 12.72 -24.96 64.13 o 26 10 0 80.66 159.24 116.09 o 28 10 0 19.48 28.23 113.91 o 1 11 0 514.08 492.82 49.61 o 3 11 0 477.41 431.56 77.22 o 5 11 0 523.98 597.68 48.99 o 7 11 0 755.99 726.29 52.37 o 9 11 0 922.46 834.94 53.06 o 11 11 0 374.40 331.04 38.20 o 13 11 0 292.93 285.32 49.64 o 15 11 0 516.52 561.38 53.44 o 17 11 0 305.00 271.36 50.28 o 19 11 0 65.45 71.94 64.59 o 21 11 0 280.10 238.15 63.35 o 23 11 0 67.04 90.41 63.66 o 25 11 0 0.21 -89.80 102.76 o 0 12 0 106.63 59.66 66.12 o 2 12 0 653.27 648.40 56.01 o 4 12 0 0.31 -16.00 46.21 o 6 12 0 138.71 209.37 49.06 o 8 12 0 38.46 71.31 45.89 o 10 12 0 381.94 487.40 46.73 o 12 12 0 51.73 79.72 69.49 o 14 12 0 0.65 -53.90 58.45 o 16 12 0 37.68 119.06 60.39 o 18 12 0 20.17 133.14 62.96 o 20 12 0 164.04 92.98 93.54 o 1 13 0 18.75 64.53 50.06 o 3 13 0 169.35 108.99 49.58 o 5 13 0 213.37 116.13 51.07 o 7 13 0 48.01 54.32 46.65 o 9 13 0 4.25 15.58 80.33 o 11 13 0 133.87 93.31 79.47 o 13 13 0 29.36 86.26 80.30 o 15 13 0 2.02 -17.27 81.10 o -43 1 1 49.42 106.99 64.45 o -41 1 1 41.40 80.86 61.09 o -39 1 1 80.30 80.77 40.05 o -37 1 1 455.19 452.49 42.05 o -35 1 1 439.24 444.30 40.71 o -33 1 1 283.50 233.22 36.50 o -31 1 1 775.14 792.75 39.46 o -29 1 1 2113.02 2165.02 58.46 o -27 1 1 2423.05 2289.84 59.06 o -25 1 1 932.33 951.29 35.40 o -23 1 1 1015.74 993.74 41.42 o -21 1 1 3149.59 3050.46 70.86 o -19 1 1 19198.29 19354.51 339.78 o -17 1 1 837.18 936.72 37.17 o -15 1 1 606.32 471.89 21.40 o -13 1 1 1538.76 1349.57 42.10 o -7 1 1 2731.73 2631.82 87.06 o -5 1 1 6872.07 6629.31 202.59 o -3 1 1 234.52 498.58 23.06 o -1 1 1 10012.37 10962.05 322.75 o 1 1 1 156.62 215.69 17.26 o 3 1 1 37805.00 38313.46 1119.49 o 5 1 1 10094.14 11481.27 340.18 o 7 1 1 14383.63 13979.17 414.83 o 9 1 1 3678.33 4076.23 92.20 o 11 1 1 364.47 405.22 15.83 o 13 1 1 3982.91 4025.04 64.41 o 15 1 1 26411.54 26421.88 355.82 o 17 1 1 761.06 868.07 24.58 o 19 1 1 962.20 1043.46 27.79 o 21 1 1 7164.02 7068.49 94.48 o 23 1 1 6816.21 6804.98 92.04 o 25 1 1 521.06 548.80 26.65 o 27 1 1 508.81 539.66 27.09 o 29 1 1 1202.11 1073.47 52.28 o 31 1 1 733.02 723.74 41.68 o 33 1 1 596.94 631.69 42.40 o 35 1 1 48.81 93.72 38.87 o 37 1 1 113.59 152.40 42.65 o 39 1 1 119.49 96.90 65.89 o 41 1 1 86.34 25.16 68.32 o -42 2 1 73.86 74.42 70.32 o -40 2 1 272.98 292.24 64.16 o -38 2 1 81.27 19.99 40.01 o -36 2 1 115.53 27.74 38.24 o -34 2 1 1061.17 1124.11 47.34 o -32 2 1 1237.05 1197.66 45.93 o -30 2 1 165.27 211.22 33.06 o -28 2 1 255.71 198.16 30.93 o -26 2 1 2194.39 2136.41 56.58 o -24 2 1 1107.16 1080.42 36.55 o -22 2 1 4907.73 4802.72 99.39 o -20 2 1 94.59 83.42 45.05 o -18 2 1 2999.74 2736.72 78.78 o -16 2 1 5202.61 5407.67 128.22 o -14 2 1 31828.73 31834.76 557.97 o -12 2 1 129.90 185.39 29.96 o -10 2 1 3942.45 2429.29 82.99 o -8 2 1 41812.65 21176.57 625.87 o -6 2 1 51992.97 53992.77 1578.57 o -4 2 1 2460.23 2694.55 91.10 o -2 2 1 531.69 386.11 26.96 o 0 2 1 54440.89 56004.95 1156.40 o 2 2 1 31295.75 31727.50 931.61 o 4 2 1 25876.93 26100.80 767.48 o 6 2 1 15466.74 15732.86 329.81 o 8 2 1 528.13 459.83 32.28 o 10 2 1 8163.53 8269.45 129.47 o 12 2 1 45924.56 47940.13 639.01 o 14 2 1 13341.87 13975.69 191.23 o 16 2 1 626.84 602.87 20.10 o 18 2 1 7326.75 7778.06 111.80 o 20 2 1 8823.86 8465.48 136.94 o 22 2 1 1060.21 1089.16 37.34 o 24 2 1 197.55 194.63 23.99 o 26 2 1 1731.39 1763.54 46.74 o 28 2 1 979.98 933.31 33.15 o 30 2 1 167.58 229.78 35.84 o 32 2 1 53.02 72.23 36.71 o 34 2 1 378.52 311.87 41.74 o 36 2 1 552.94 609.34 45.90 o 38 2 1 36.11 80.57 55.95 o 40 2 1 2.12 28.60 67.44 o -41 3 1 0.81 -16.93 64.91 o -39 3 1 39.14 99.52 63.10 o -37 3 1 129.35 85.29 40.40 o -35 3 1 8.01 3.84 38.09 o -33 3 1 295.54 310.41 38.18 o -31 3 1 67.78 35.97 34.78 o -29 3 1 55.50 103.80 32.93 o -27 3 1 120.65 110.52 30.81 o -25 3 1 1631.41 1552.48 115.11 o -23 3 1 3311.71 3229.16 93.40 o -21 3 1 229.11 296.56 36.69 o -19 3 1 248.54 296.19 38.82 o -17 3 1 142.20 87.32 28.91 o -15 3 1 14521.97 15158.29 331.50 o -13 3 1 2642.08 2351.99 161.95 o -7 3 1 2011.44 1239.57 87.87 o -5 3 1 575.64 662.88 28.41 o -1 3 1 206.14 234.97 16.68 o 1 3 1 12875.58 13541.36 286.67 o 3 3 1 322.79 369.28 49.24 o 5 3 1 3070.39 3078.16 144.63 o 7 3 1 13888.45 16017.82 215.36 o 9 3 1 3376.59 3325.33 58.17 o 11 3 1 8130.18 8329.98 106.51 o 13 3 1 4215.66 5027.47 68.58 o 15 3 1 316.67 296.46 15.76 o 17 3 1 278.88 267.82 16.43 o 19 3 1 239.71 215.60 18.31 o 21 3 1 2506.21 2478.79 48.22 o 23 3 1 413.26 372.87 30.02 o 25 3 1 154.94 180.92 26.55 o 27 3 1 12.12 -15.72 26.67 o 29 3 1 179.76 220.58 36.77 o 31 3 1 388.09 415.87 40.16 o 33 3 1 95.33 48.86 48.60 o 35 3 1 10.59 -20.37 40.32 o 37 3 1 113.81 95.62 42.97 o 39 3 1 60.26 20.28 69.07 o 41 3 1 20.12 -36.17 70.29 o -40 4 1 77.13 6.94 63.24 o -38 4 1 124.16 51.27 81.18 o -36 4 1 28.10 16.34 40.70 o -34 4 1 285.35 260.36 41.11 o -32 4 1 1434.94 1376.55 51.10 o -30 4 1 2899.94 2725.82 70.54 o -28 4 1 274.27 289.70 42.36 o -26 4 1 1060.47 1108.20 62.39 o -24 4 1 10694.14 10134.45 194.11 o -22 4 1 12637.38 12831.61 238.17 o -20 4 1 1064.75 994.83 49.67 o -18 4 1 1154.44 535.42 47.54 o -16 4 1 18829.64 17822.24 386.75 o -14 4 1 11359.35 11660.22 223.87 o -12 4 1 4699.70 4431.75 110.69 o -10 4 1 205.72 254.63 41.27 o -8 4 1 22711.72 22547.01 375.85 o -6 4 1 1851.66 1850.60 41.34 o -4 4 1 43163.06 42719.35 634.10 o -2 4 1 227.92 325.47 30.99 o 0 4 1 1607.13 1434.16 36.45 o 2 4 1 17024.82 17474.11 237.63 o 4 4 1 81737.34 82096.51 1082.64 o 6 4 1 13088.04 14133.14 191.89 o 8 4 1 55.76 76.74 12.85 o 10 4 1 40748.38 38698.24 495.74 o 12 4 1 22726.77 22224.70 274.16 o 14 4 1 3530.56 3756.56 55.97 o 16 4 1 639.71 648.96 25.42 o 18 4 1 15680.36 15538.67 195.30 o 20 4 1 4326.08 4577.25 73.84 o 22 4 1 6560.64 6657.36 192.28 o 24 4 1 5.18 -14.48 30.07 o 26 4 1 5970.99 5900.15 108.78 o 28 4 1 1285.36 1205.10 102.77 o 30 4 1 3390.40 3711.85 145.81 o 32 4 1 163.92 198.70 41.01 o 34 4 1 579.02 564.02 56.61 o 36 4 1 156.35 66.35 43.30 o 38 4 1 268.91 283.29 71.60 o 40 4 1 0.91 -57.60 71.01 o -39 5 1 17.85 7.06 67.54 o -37 5 1 205.35 182.61 68.96 o -35 5 1 3.80 -1.45 41.64 o -33 5 1 135.99 178.17 41.28 o -31 5 1 5.56 -28.57 46.05 o -29 5 1 992.34 1114.44 89.90 o -27 5 1 0.04 28.86 41.14 o -25 5 1 2195.84 2321.76 110.76 o -23 5 1 2130.41 2169.50 114.52 o -21 5 1 2015.07 1918.29 64.31 o -19 5 1 25.62 26.49 30.51 o -17 5 1 2057.67 1914.78 59.91 o -15 5 1 9045.49 8682.17 163.59 o -13 5 1 42.48 20.22 12.86 o -11 5 1 6827.07 6482.75 125.17 o -9 5 1 2230.37 2365.03 58.68 o -7 5 1 6526.81 6123.89 155.74 o -5 5 1 697.41 850.21 40.23 o -3 5 1 20294.79 19038.19 334.64 o -1 5 1 2641.61 2557.26 49.90 o 1 5 1 3904.17 3484.22 72.31 o 3 5 1 53.69 124.20 15.19 o 5 5 1 22364.92 22075.05 272.72 o 7 5 1 2148.05 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