#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181258 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/36/2233670.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_2233670_Fobs loop_ _publ_author_name 'Betz, Richard' 'Gerber, Thomas' 'Hosten, Eric' 'Praveen, Aletti S.' 'Yathirajan, Hemmige S.' 'Narayana, Badiadka' _publ_section_title ; (2E)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one ; _journal_coeditor_code WN2465 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o512 _journal_volume 68 _journal_year 2012 _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 108.935 _cell_angle_gamma 90.000 _cell_length_a 12.2311 _cell_length_b 10.3115 _cell_length_c 11.2468 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7489 _cod_data_source_file wn2465Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba503_s in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.35 _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+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 2 0 0 620.59 576.33 4.51 o 3 0 0 206.03 195.35 1.70 o 4 0 0 339.11 335.63 2.57 o 5 0 0 309.14 276.70 2.27 o 6 0 0 2500.39 2708.05 21.64 o 7 0 0 65.16 76.71 1.47 o 8 0 0 676.79 650.89 10.99 o 9 0 0 136.22 127.64 2.12 o 10 0 0 156.77 165.19 4.61 o 11 0 0 221.10 228.40 3.20 o 12 0 0 0.29 0.56 0.88 o 13 0 0 1.04 2.95 1.51 o 14 0 0 158.74 175.21 4.22 o 15 0 0 52.31 63.07 6.58 o 1 1 0 849.09 844.09 7.01 o 2 1 0 1656.11 1676.51 9.17 o 3 1 0 8247.26 8313.77 125.78 o 4 1 0 2310.75 2261.35 11.89 o 5 1 0 1323.58 1334.14 7.05 o 6 1 0 818.34 782.96 4.91 o 7 1 0 27.39 26.25 1.23 o 8 1 0 29.14 36.06 0.85 o 9 1 0 79.40 77.29 1.19 o 10 1 0 0.11 0.28 0.56 o 11 1 0 6.89 6.91 0.67 o 12 1 0 135.36 143.76 2.10 o 13 1 0 57.36 62.48 1.96 o 14 1 0 24.25 31.53 1.76 o 15 1 0 1.03 2.17 1.22 o 0 2 0 8.10 6.40 0.28 o 1 2 0 1070.67 1081.52 6.82 o 3 2 0 10125.01 9994.00 205.54 o 4 2 0 1152.55 1170.10 6.06 o 5 2 0 383.71 389.06 2.38 o 6 2 0 903.90 891.80 5.14 o 7 2 0 140.52 125.75 1.22 o 8 2 0 174.42 175.22 2.26 o 9 2 0 392.27 379.41 3.04 o 10 2 0 237.40 223.18 2.14 o 11 2 0 121.87 134.34 1.94 o 12 2 0 62.35 66.81 1.59 o 13 2 0 5.95 5.11 0.91 o 14 2 0 0.09 1.66 1.13 o 15 2 0 0.44 0.13 1.18 o 1 3 0 338.31 323.88 1.68 o 2 3 0 177.94 194.95 1.16 o 3 3 0 51.38 54.03 0.67 o 4 3 0 334.42 292.96 3.00 o 5 3 0 637.70 612.78 3.58 o 6 3 0 131.93 147.10 1.32 o 7 3 0 34.50 35.74 0.74 o 8 3 0 34.42 28.97 1.64 o 9 3 0 52.92 46.80 1.63 o 10 3 0 71.99 70.71 1.84 o 11 3 0 12.25 13.05 0.98 o 12 3 0 0.38 -0.08 0.79 o 13 3 0 27.84 23.59 1.31 o 14 3 0 5.19 3.99 1.16 o 15 3 0 3.75 4.61 1.21 o 0 4 0 267.68 251.48 1.97 o 1 4 0 669.75 682.74 3.28 o 2 4 0 505.34 498.48 2.69 o 3 4 0 1408.86 1371.69 8.10 o 4 4 0 544.91 604.10 4.31 o 5 4 0 709.79 711.85 4.90 o 6 4 0 1248.63 1248.73 9.66 o 7 4 0 3.91 4.25 0.51 o 8 4 0 887.42 887.68 6.54 o 9 4 0 193.63 189.30 2.33 o 10 4 0 9.18 6.90 1.12 o 11 4 0 13.85 12.22 0.90 o 12 4 0 9.91 10.54 0.94 o 13 4 0 24.63 25.40 1.41 o 14 4 0 2.32 1.93 1.10 o 1 5 0 331.86 372.74 2.23 o 2 5 0 532.37 519.31 3.01 o 3 5 0 463.83 476.24 3.25 o 4 5 0 153.44 133.34 1.25 o 5 5 0 148.97 147.36 1.41 o 6 5 0 1102.59 1064.36 7.20 o 7 5 0 249.28 249.98 2.22 o 8 5 0 58.15 48.13 1.10 o 9 5 0 24.94 24.17 1.58 o 10 5 0 8.27 5.96 1.21 o 11 5 0 20.97 17.68 1.37 o 12 5 0 8.15 4.12 0.93 o 13 5 0 1.77 2.39 0.90 o 14 5 0 0.47 1.26 1.29 o 0 6 0 10513.44 11012.01 76.63 o 1 6 0 173.09 182.42 1.42 o 2 6 0 332.63 356.59 2.35 o 3 6 0 344.72 323.07 5.59 o 4 6 0 0.87 0.29 0.39 o 5 6 0 1207.51 1263.82 8.45 o 6 6 0 221.84 213.13 2.19 o 7 6 0 3.69 4.76 0.53 o 8 6 0 40.89 44.39 1.99 o 9 6 0 0.43 -0.38 0.67 o 10 6 0 99.88 108.03 1.78 o 11 6 0 282.49 292.88 4.70 o 12 6 0 15.89 13.17 1.10 o 13 6 0 4.55 4.53 1.11 o 1 7 0 1.87 3.13 0.36 o 2 7 0 151.08 175.69 1.54 o 3 7 0 123.79 124.41 1.20 o 4 7 0 824.21 807.34 6.08 o 5 7 0 101.85 104.54 1.43 o 6 7 0 1.02 0.05 0.52 o 7 7 0 25.73 26.38 0.97 o 8 7 0 18.34 13.49 1.42 o 9 7 0 33.58 31.16 1.38 o 10 7 0 39.61 41.55 1.65 o 11 7 0 17.29 21.88 1.34 o 12 7 0 26.90 35.86 1.71 o 13 7 0 24.85 26.18 2.04 o 0 8 0 166.96 173.46 4.42 o 1 8 0 65.15 63.27 1.05 o 2 8 0 1106.25 1150.88 6.98 o 3 8 0 376.10 383.36 3.25 o 4 8 0 5.28 4.52 0.58 o 5 8 0 230.11 210.14 2.48 o 6 8 0 84.34 77.83 1.54 o 7 8 0 74.65 77.01 1.82 o 8 8 0 0.76 0.83 0.79 o 9 8 0 101.84 116.34 2.13 o 10 8 0 28.48 25.11 1.54 o 11 8 0 2.80 2.61 1.02 o 12 8 0 1.96 2.44 0.99 o 1 9 0 3.97 3.17 0.51 o 2 9 0 31.01 29.21 1.03 o 3 9 0 37.13 32.10 1.55 o 4 9 0 14.31 12.22 0.75 o 5 9 0 32.76 37.96 1.30 o 6 9 0 51.41 48.38 1.40 o 7 9 0 6.83 7.09 0.88 o 8 9 0 19.32 15.40 1.08 o 9 9 0 4.44 3.49 0.96 o 10 9 0 2.63 2.24 0.88 o 11 9 0 9.24 8.93 1.06 o 0 10 0 161.75 167.75 4.42 o 1 10 0 0.10 -0.87 0.87 o 2 10 0 19.96 16.26 1.16 o 3 10 0 113.34 108.55 1.62 o 4 10 0 7.20 2.69 0.71 o 5 10 0 126.46 122.69 2.15 o 6 10 0 24.57 25.17 1.36 o 7 10 0 2.90 0.72 0.78 o 8 10 0 69.31 75.55 1.69 o 9 10 0 4.19 2.76 0.90 o 10 10 0 1.61 1.28 0.94 o 1 11 0 8.30 6.81 1.24 o 2 11 0 85.38 78.73 2.32 o 3 11 0 27.69 24.05 1.76 o 4 11 0 15.61 11.26 0.96 o 5 11 0 14.52 12.53 0.99 o 6 11 0 43.79 48.34 1.46 o 7 11 0 0.12 0.11 0.84 o 8 11 0 17.88 15.84 1.03 o 9 11 0 0.07 -0.93 0.93 o 0 12 0 173.67 173.08 4.88 o 1 12 0 15.71 19.21 1.56 o 2 12 0 7.95 5.01 1.28 o 3 12 0 8.46 7.83 1.32 o 4 12 0 17.81 15.49 1.52 o 5 12 0 58.65 62.90 2.39 o 6 12 0 0.34 0.76 1.31 o 7 12 0 0.51 0.16 1.16 o 1 13 0 1.03 0.81 1.28 o 2 13 0 18.88 15.41 1.56 o 3 13 0 0.01 -0.93 1.32 o 4 13 0 1.18 0.34 1.87 o 5 13 0 2.88 3.12 1.44 o -15 1 1 40.44 50.44 2.75 o -14 1 1 17.33 12.55 1.23 o -13 1 1 18.51 20.61 1.37 o -12 1 1 47.34 42.87 1.32 o -11 1 1 0.66 -0.57 0.57 o -10 1 1 429.76 441.19 4.45 o -9 1 1 9.57 9.96 0.54 o -8 1 1 77.43 74.82 0.96 o -7 1 1 1139.05 1183.23 7.23 o -6 1 1 471.16 470.30 2.65 o -5 1 1 2002.68 1991.25 9.94 o -4 1 1 1145.35 1093.46 5.43 o -3 1 1 4026.89 4125.53 19.92 o -2 1 1 765.28 715.54 3.95 o -1 1 1 1802.43 1847.73 13.18 o 0 1 1 642.31 663.82 3.68 o 1 1 1 1261.37 1257.33 6.99 o 2 1 1 40.65 47.21 0.54 o 3 1 1 681.81 718.24 3.95 o 4 1 1 802.98 782.58 4.34 o 5 1 1 552.79 552.42 4.04 o 6 1 1 2457.36 2520.03 17.27 o 7 1 1 16.15 21.00 0.82 o 8 1 1 8.69 6.50 0.55 o 9 1 1 260.05 258.69 2.49 o 10 1 1 79.56 71.49 1.30 o 11 1 1 3.22 0.07 0.66 o 12 1 1 11.72 8.87 0.93 o 13 1 1 15.19 15.42 1.26 o 14 1 1 10.87 11.52 1.30 o 15 1 1 9.72 7.43 2.36 o -15 2 1 12.26 12.37 1.32 o -14 2 1 43.87 48.73 2.32 o -13 2 1 12.59 11.72 1.10 o -12 2 1 98.62 105.78 1.82 o -11 2 1 11.03 8.92 0.79 o -10 2 1 3.17 2.56 0.47 o -9 2 1 157.87 162.86 2.27 o -8 2 1 209.75 218.80 1.75 o -7 2 1 1200.63 1266.00 7.16 o -6 2 1 53.22 56.09 0.72 o -5 2 1 0.22 0.85 0.27 o -4 2 1 1388.87 1450.76 8.17 o -2 2 1 79.23 70.12 0.61 o -1 2 1 2714.69 2697.06 14.26 o 0 2 1 0.39 2.28 0.20 o 1 2 1 61.07 66.68 0.65 o 2 2 1 6.89 5.48 0.25 o 3 2 1 1431.50 1452.09 7.88 o 4 2 1 348.41 416.86 2.61 o 5 2 1 563.79 503.08 3.74 o 6 2 1 594.59 574.38 4.27 o 7 2 1 476.43 496.67 3.95 o 8 2 1 247.04 255.45 2.27 o 9 2 1 11.49 9.97 0.65 o 10 2 1 0.23 -0.14 0.59 o 11 2 1 6.26 2.91 0.81 o 12 2 1 57.45 64.86 2.04 o 13 2 1 1.13 -0.91 0.91 o 14 2 1 14.54 14.38 1.31 o -15 3 1 1.56 1.01 1.14 o -14 3 1 2.69 3.52 1.53 o -13 3 1 46.86 55.58 1.42 o -12 3 1 96.46 97.69 1.74 o -11 3 1 73.75 72.77 1.52 o -10 3 1 65.47 63.74 1.39 o -9 3 1 700.65 696.49 6.01 o -8 3 1 2230.06 2331.90 15.27 o -7 3 1 5.93 6.43 0.44 o -6 3 1 1831.03 1947.29 12.76 o -5 3 1 586.13 642.97 4.39 o -4 3 1 920.85 985.70 5.97 o -3 3 1 269.41 343.03 2.06 o -2 3 1 6625.96 6677.03 37.18 o -1 3 1 394.86 366.92 2.01 o 0 3 1 4147.29 4127.39 20.24 o 1 3 1 446.83 451.19 2.56 o 2 3 1 1941.54 1965.69 10.76 o 3 3 1 5444.46 5477.20 29.62 o 4 3 1 366.90 339.20 2.36 o 5 3 1 1399.78 1425.77 9.18 o 6 3 1 90.33 99.22 1.14 o 7 3 1 214.78 192.02 2.26 o 8 3 1 34.07 24.94 1.34 o 9 3 1 242.94 249.67 2.31 o 10 3 1 13.19 13.29 0.74 o 11 3 1 63.48 75.00 3.11 o 12 3 1 0.01 0.71 0.83 o 13 3 1 10.85 9.86 1.02 o 14 3 1 5.39 3.32 1.19 o -15 4 1 0.39 0.60 1.11 o -14 4 1 6.45 6.64 1.62 o -13 4 1 60.48 66.94 1.52 o -12 4 1 37.41 41.23 1.37 o -11 4 1 0.72 -0.40 0.95 o -10 4 1 28.27 28.02 1.15 o -9 4 1 316.61 320.35 2.73 o -8 4 1 250.48 246.87 2.55 o -7 4 1 243.71 240.42 2.08 o -6 4 1 719.15 751.78 5.17 o -5 4 1 3618.76 3591.95 35.96 o -4 4 1 12.05 8.94 0.80 o -3 4 1 5148.88 5526.25 35.30 o -2 4 1 483.86 502.79 2.79 o -1 4 1 1.79 0.09 0.16 o 0 4 1 37.83 38.41 0.65 o 1 4 1 852.82 859.46 4.10 o 2 4 1 691.45 725.06 4.11 o 3 4 1 1400.70 1381.04 8.13 o 4 4 1 245.83 237.44 1.72 o 5 4 1 1221.67 1268.69 8.24 o 6 4 1 379.21 354.78 2.69 o 7 4 1 304.72 317.15 2.54 o 8 4 1 13.67 12.80 1.17 o 9 4 1 24.23 29.57 1.36 o 10 4 1 168.95 178.97 2.49 o 11 4 1 93.64 91.36 1.83 o 12 4 1 54.14 55.98 1.59 o 13 4 1 15.18 14.95 1.10 o 14 4 1 2.57 2.05 1.17 o -14 5 1 1.50 0.97 1.21 o -13 5 1 1.89 2.55 0.78 o -12 5 1 0.69 -0.20 0.74 o -11 5 1 0.29 -0.47 0.74 o -10 5 1 89.34 89.41 1.96 o -9 5 1 69.72 67.00 1.33 o -8 5 1 236.07 234.00 2.14 o -7 5 1 841.95 821.42 6.28 o -6 5 1 103.40 104.85 1.50 o -5 5 1 1554.44 1594.47 10.44 o -4 5 1 3.84 4.95 0.67 o -3 5 1 209.48 250.00 2.04 o -2 5 1 818.53 776.09 5.11 o -1 5 1 389.99 464.46 2.47 o 0 5 1 118.18 123.20 0.89 o 1 5 1 2909.67 2758.01 18.18 o 2 5 1 569.13 572.03 3.17 o 3 5 1 564.55 541.03 3.17 o 4 5 1 59.16 63.91 1.25 o 5 5 1 116.26 107.27 1.45 o 6 5 1 383.42 367.14 2.80 o 7 5 1 451.64 443.87 3.66 o 8 5 1 0.34 0.14 0.60 o 9 5 1 360.28 363.45 3.49 o 10 5 1 120.66 116.71 1.89 o 11 5 1 2.31 -0.13 1.00 o 12 5 1 5.08 5.45 0.95 o 13 5 1 1.73 -0.47 0.92 o 14 5 1 3.86 5.33 2.95 o -14 6 1 1.67 2.66 0.97 o -13 6 1 16.86 16.58 1.06 o -12 6 1 0.34 -0.83 0.83 o -11 6 1 35.55 29.71 1.33 o -10 6 1 7.39 4.60 0.74 o -9 6 1 59.67 56.76 1.90 o -8 6 1 34.50 28.84 1.71 o -7 6 1 357.22 338.28 3.63 o -6 6 1 109.72 100.31 2.40 o -5 6 1 270.16 265.78 2.36 o -4 6 1 34.96 29.87 0.72 o -3 6 1 460.16 472.50 3.85 o -2 6 1 1.27 2.18 0.33 o -1 6 1 1263.89 1395.24 7.43 o 0 6 1 283.17 296.05 3.30 o 1 6 1 782.00 816.51 5.54 o 2 6 1 0.73 0.10 0.33 o 3 6 1 9.15 10.77 0.44 o 4 6 1 0.05 -0.11 0.36 o 5 6 1 428.41 437.25 6.85 o 6 6 1 102.81 95.09 1.50 o 7 6 1 438.05 444.90 3.90 o 8 6 1 13.09 12.11 0.81 o 9 6 1 0.10 0.27 0.72 o 10 6 1 34.06 34.48 1.38 o 11 6 1 1.44 2.13 0.91 o 12 6 1 28.79 26.80 1.63 o 13 6 1 12.08 12.76 1.26 o -13 7 1 19.60 26.03 1.49 o -12 7 1 32.58 31.18 1.44 o -11 7 1 0.98 0.56 0.88 o -10 7 1 53.57 59.93 1.52 o -9 7 1 6.32 3.61 0.73 o -8 7 1 0.63 -0.53 1.05 o -7 7 1 45.61 51.05 1.82 o -6 7 1 3.14 1.57 0.46 o -5 7 1 628.04 627.17 4.46 o -4 7 1 4.55 1.93 0.44 o -3 7 1 131.96 134.01 1.38 o -2 7 1 145.30 142.33 1.28 o -1 7 1 5.51 7.85 0.44 o 0 7 1 364.63 367.37 2.52 o 1 7 1 157.66 139.80 1.34 o 2 7 1 327.20 340.43 2.39 o 3 7 1 6.13 5.09 0.43 o 4 7 1 216.18 211.32 2.05 o 5 7 1 644.67 627.64 4.73 o 6 7 1 37.98 31.95 1.56 o 7 7 1 0.22 -0.22 0.62 o 8 7 1 42.03 45.59 1.27 o 9 7 1 76.64 80.69 1.83 o 10 7 1 8.77 7.20 1.13 o 11 7 1 121.97 135.38 2.44 o 12 7 1 1.36 1.99 1.13 o -12 8 1 0.22 2.77 0.96 o -11 8 1 0.18 -0.64 0.84 o -10 8 1 21.25 17.51 1.05 o -9 8 1 0.38 -0.61 0.76 o -8 8 1 1.62 0.77 0.69 o -7 8 1 0.38 -0.97 0.97 o -6 8 1 6.30 6.09 0.67 o -5 8 1 5.50 2.94 0.62 o -4 8 1 152.80 157.69 1.64 o -3 8 1 56.04 51.82 1.04 o -2 8 1 3.81 2.01 0.52 o -1 8 1 146.55 156.71 1.38 o 0 8 1 174.56 187.17 1.80 o 1 8 1 46.37 40.49 0.91 o 2 8 1 11.75 10.73 0.58 o 3 8 1 42.35 30.36 1.04 o 4 8 1 0.80 -0.02 0.66 o 5 8 1 50.15 50.96 1.38 o 6 8 1 85.60 85.29 1.90 o 7 8 1 6.03 3.89 0.79 o 8 8 1 4.00 0.54 0.82 o 9 8 1 21.60 16.11 1.12 o 10 8 1 2.21 1.50 0.97 o 11 8 1 1.75 1.59 1.04 o 12 8 1 0.39 -1.09 1.09 o -11 9 1 38.61 48.46 1.63 o -10 9 1 3.16 3.03 0.85 o -9 9 1 20.71 20.84 1.83 o -8 9 1 82.43 90.74 1.68 o -7 9 1 15.91 15.86 0.92 o -6 9 1 0.09 -0.65 0.65 o -5 9 1 88.69 66.40 1.33 o -4 9 1 1.53 0.98 0.61 o -3 9 1 237.44 235.51 3.37 o -2 9 1 207.90 212.66 2.45 o -1 9 1 81.41 78.46 2.19 o 0 9 1 174.25 168.03 1.59 o 1 9 1 26.00 21.68 0.91 o 2 9 1 46.26 38.27 1.23 o 3 9 1 464.61 471.87 4.46 o 4 9 1 65.11 68.98 1.53 o 5 9 1 13.60 12.91 0.87 o 6 9 1 0.32 1.21 0.79 o 7 9 1 28.66 22.46 1.30 o 8 9 1 58.62 67.34 1.81 o 9 9 1 0.06 -0.93 0.93 o 10 9 1 0.01 -0.04 1.01 o 11 9 1 73.59 85.16 2.19 o -10 10 1 7.74 8.66 1.01 o -9 10 1 22.25 22.82 2.27 o -8 10 1 51.37 47.62 1.46 o -7 10 1 3.48 2.96 0.94 o -6 10 1 6.58 5.61 1.21 o -5 10 1 87.79 85.34 1.74 o -4 10 1 17.94 16.73 1.18 o -3 10 1 34.33 32.11 1.54 o -2 10 1 2.27 0.00 0.71 o -1 10 1 18.54 16.69 1.29 o 0 10 1 16.66 16.55 1.09 o 1 10 1 73.34 69.06 1.46 o 2 10 1 82.00 84.09 1.56 o 3 10 1 137.21 131.13 2.04 o 4 10 1 68.61 75.31 1.63 o 5 10 1 78.98 85.03 2.22 o 6 10 1 0.32 0.86 0.82 o 7 10 1 22.89 18.58 2.19 o 8 10 1 30.43 32.08 1.54 o 9 10 1 1.56 0.46 0.98 o 10 10 1 0.04 0.55 1.82 o -9 11 1 16.85 15.21 1.17 o -8 11 1 8.94 5.55 1.01 o -7 11 1 19.50 22.44 1.31 o -6 11 1 1.20 0.91 0.85 o -5 11 1 93.77 99.45 2.32 o -4 11 1 20.47 18.95 1.15 o -3 11 1 0.12 -0.54 0.91 o -2 11 1 29.13 35.32 1.88 o -1 11 1 131.01 128.40 3.86 o 0 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