#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181254 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233246.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_2233246_Fobs loop_ _publ_author_name 'Xu, Le-Xing' 'Bai, Xiao-Guang' 'Wang, Ju-Xian' 'Wang, Yu-Cheng' _publ_section_title ; (Z)-Methyl 3-(2,4-dichlorophenyl)-3-hydroxyacrylate ; _journal_coeditor_code LR2037 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4 _journal_volume 68 _journal_year 2012 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.178 _cell_angle_gamma 90.000 _cell_length_a 15.8892 _cell_length_b 3.8242 _cell_length_c 18.2037 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file lr2037Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zh in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.36 _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 5 1 -23 92.98 68.32 17.37 o 7 1 -23 25.70 30.32 6.99 o 0 0 -22 36.88 33.96 9.45 o 2 0 -22 13.97 6.56 8.10 o 4 0 -22 36.15 49.59 11.00 o 6 0 -22 265.90 241.82 21.05 o 8 0 -22 201.68 216.84 21.05 o 10 0 -22 85.80 76.23 10.61 o 12 0 -22 147.37 139.18 14.09 o 1 1 -22 40.20 31.98 7.97 o 3 1 -22 4.03 -7.72 7.72 o 5 1 -22 241.14 243.73 16.70 o 7 1 -22 40.47 54.51 7.77 o 9 1 -22 228.51 255.48 23.95 o 11 1 -22 0.66 -3.47 6.17 o -1 1 -21 3.90 8.35 10.71 o 1 1 -21 12.97 9.83 5.21 o 3 1 -21 73.56 65.45 8.27 o 5 1 -21 44.23 47.38 7.43 o 7 1 -21 75.86 85.10 9.07 o 9 1 -21 12.72 23.23 5.85 o 11 1 -21 16.80 21.80 8.10 o 13 1 -21 6.50 3.47 7.91 o 2 2 -21 12.21 9.45 9.65 o 4 2 -21 36.72 29.66 6.66 o 6 2 -21 107.21 109.76 15.34 o 8 2 -21 8.81 10.22 6.96 o 10 2 -21 71.45 78.10 21.90 o -4 0 -20 38.06 51.32 12.16 o -2 0 -20 184.28 198.48 19.69 o 0 0 -20 75.06 79.89 11.77 o 2 0 -20 134.85 169.68 17.95 o 4 0 -20 532.31 510.21 32.11 o 6 0 -20 54.02 48.99 6.27 o 8 0 -20 417.43 392.60 20.20 o 10 0 -20 56.80 49.98 9.26 o 12 0 -20 219.29 216.86 17.77 o 14 0 -20 75.77 65.23 11.19 o -3 1 -20 62.93 52.83 8.53 o -1 1 -20 244.39 264.07 17.65 o 1 1 -20 26.77 29.45 6.58 o 3 1 -20 232.90 220.19 18.54 o 5 1 -20 22.50 47.78 16.81 o 7 1 -20 64.95 59.04 10.90 o 9 1 -20 158.29 153.30 8.54 o 11 1 -20 76.10 65.44 5.98 o 13 1 -20 265.08 268.46 25.88 o 15 1 -20 11.98 5.21 9.45 o 0 2 -20 37.94 28.94 13.70 o 2 2 -20 14.02 22.19 9.26 o 4 2 -20 73.90 73.31 8.70 o 6 2 -20 21.71 23.86 5.84 o 8 2 -20 132.65 141.06 12.47 o 10 2 -20 9.77 13.90 6.12 o 12 2 -20 36.21 31.59 8.84 o -5 1 -19 26.93 36.55 9.16 o -3 1 -19 21.94 8.33 10.51 o -1 1 -19 76.76 82.85 8.30 o 1 1 -19 21.55 22.28 5.88 o 3 1 -19 1.57 -2.61 2.61 o 5 1 -19 8.65 21.96 3.38 o 7 1 -19 85.78 69.37 10.42 o 9 1 -19 32.67 31.61 5.90 o 11 1 -19 79.36 72.80 8.27 o 13 1 -19 45.19 49.01 9.84 o 15 1 -19 12.42 23.34 8.30 o -2 2 -19 62.28 66.32 9.00 o 0 2 -19 29.72 36.15 15.05 o 2 2 -19 69.65 24.19 28.17 o 4 2 -19 20.96 24.20 6.62 o 6 2 -19 62.45 73.27 8.98 o 8 2 -19 0.43 2.76 4.56 o 10 2 -19 86.20 105.08 10.96 o 12 2 -19 14.98 26.59 8.20 o -6 0 -18 138.03 164.27 20.85 o -4 0 -18 72.73 80.67 13.32 o -2 0 -18 75.15 69.09 12.93 o 0 0 -18 624.91 605.34 41.80 o 2 0 -18 110.50 116.97 11.58 o 4 0 -18 555.23 545.41 30.96 o 6 0 -18 345.25 343.37 14.80 o 8 0 -18 604.60 503.19 39.09 o 10 0 -18 49.35 53.64 8.10 o 12 0 -18 662.76 546.73 33.87 o 14 0 -18 82.69 87.23 11.00 o 16 0 -18 421.96 426.36 32.86 o -7 1 -18 28.28 31.06 6.99 o -5 1 -18 109.69 135.65 14.77 o -3 1 -18 53.86 66.14 7.77 o -1 1 -18 76.52 80.15 8.95 o 1 1 -18 55.79 59.39 8.39 o 3 1 -18 371.69 372.83 14.76 o 5 1 -18 132.87 141.92 11.28 o 7 1 -18 450.85 438.01 35.00 o 9 1 -18 89.87 74.13 5.74 o 11 1 -18 244.39 228.82 10.55 o 13 1 -18 92.31 82.49 7.35 o 15 1 -18 107.80 106.93 16.41 o -4 2 -18 63.61 52.00 8.51 o -2 2 -18 74.17 79.89 9.42 o 0 2 -18 91.84 90.38 8.79 o 2 2 -18 38.85 35.99 7.62 o 4 2 -18 26.02 32.57 6.53 o 6 2 -18 25.62 20.97 5.46 o 8 2 -18 65.48 69.28 8.36 o 10 2 -18 18.08 21.65 6.85 o 12 2 -18 89.29 89.90 11.48 o 14 2 -18 20.54 35.50 9.07 o 1 3 -18 8.26 21.61 8.30 o 3 3 -18 10.45 19.06 7.14 o 5 3 -18 6.53 2.21 5.42 o 7 3 -18 11.88 21.25 10.71 o 9 3 -18 5.22 27.80 15.14 o -7 1 -17 11.93 20.88 5.86 o -5 1 -17 12.41 19.61 5.18 o -3 1 -17 57.66 66.71 8.20 o -1 1 -17 246.02 234.69 14.03 o 1 1 -17 84.19 81.39 8.01 o 3 1 -17 99.66 96.75 6.39 o 5 1 -17 313.87 313.06 11.59 o 7 1 -17 127.96 115.36 5.01 o 9 1 -17 9.65 19.68 3.61 o 11 1 -17 42.43 37.98 4.13 o 13 1 -17 29.12 25.57 3.98 o 15 1 -17 117.12 126.04 17.18 o 17 1 -17 127.27 149.20 19.11 o -6 2 -17 30.87 31.09 6.74 o -4 2 -17 12.38 23.80 5.93 o -2 2 -17 11.28 10.25 6.37 o 0 2 -17 11.12 13.65 5.02 o 2 2 -17 5.71 7.84 2.83 o 4 2 -17 47.12 52.78 6.68 o 6 2 -17 88.03 90.17 9.60 o 8 2 -17 4.15 13.45 8.10 o 10 2 -17 151.03 173.40 23.84 o 12 2 -17 11.75 13.25 4.96 o 14 2 -17 156.21 161.38 15.14 o -1 3 -17 54.41 25.86 11.77 o 1 3 -17 55.97 63.42 16.21 o 3 3 -17 4.50 0.31 7.14 o 5 3 -17 4.47 18.92 11.48 o 7 3 -17 5.84 11.64 10.90 o 9 3 -17 32.10 27.96 6.56 o 11 3 -17 7.09 28.63 7.59 o -10 0 -16 148.93 137.44 16.99 o -8 0 -16 213.38 212.02 23.56 o -6 0 -16 353.31 356.14 27.05 o -4 0 -16 257.21 278.16 23.57 o -2 0 -16 1012.96 957.75 54.11 o 0 0 -16 1580.89 1479.82 76.87 o 2 0 -16 487.37 492.92 28.44 o 4 0 -16 668.16 636.91 28.95 o 6 0 -16 213.45 191.86 16.32 o 8 0 -16 451.36 416.00 22.34 o 10 0 -16 208.17 248.10 11.22 o 12 0 -16 368.07 374.58 23.77 o 14 0 -16 179.82 193.47 16.41 o 16 0 -16 384.18 360.42 27.25 o 18 0 -16 177.38 194.22 16.99 o -9 1 -16 2.72 3.19 5.27 o -7 1 -16 187.49 190.24 17.96 o -5 1 -16 19.88 26.77 5.88 o -3 1 -16 506.98 467.05 23.40 o -1 1 -16 123.60 124.24 11.49 o 1 1 -16 178.21 184.66 10.72 o 3 1 -16 146.21 146.89 7.48 o 5 1 -16 217.95 223.46 12.73 o 7 1 -16 266.82 264.06 7.76 o 9 1 -16 177.47 163.66 10.99 o 11 1 -16 500.84 469.92 16.71 o 13 1 -16 35.63 33.93 4.05 o 15 1 -16 400.43 395.71 35.85 o 17 1 -16 27.96 29.52 10.03 o -6 2 -16 24.38 31.62 7.13 o -4 2 -16 12.99 14.90 7.23 o -2 2 -16 79.92 83.70 7.97 o 0 2 -16 136.00 123.03 11.20 o 2 2 -16 232.81 211.81 9.65 o 4 2 -16 6.89 15.76 2.74 o 6 2 -16 291.68 288.68 16.87 o 8 2 -16 141.92 145.12 11.60 o 10 2 -16 95.14 103.31 9.77 o 12 2 -16 11.87 19.87 5.30 o 14 2 -16 38.76 28.99 6.86 o 16 2 -16 29.05 24.12 11.19 o -3 3 -16 22.16 20.39 8.01 o -1 3 -16 19.14 14.27 5.25 o 1 3 -16 10.05 24.57 6.75 o 3 3 -16 10.26 6.62 5.11 o 5 3 -16 15.02 12.64 5.08 o 7 3 -16 1.88 1.97 5.98 o 9 3 -16 18.90 19.27 6.58 o 11 3 -16 7.57 17.18 5.73 o -9 1 -15 114.87 109.60 16.50 o -7 1 -15 47.85 46.32 6.62 o -5 1 -15 170.33 162.42 11.41 o -3 1 -15 141.70 127.83 9.42 o -1 1 -15 487.36 482.22 21.53 o 1 1 -15 1109.84 1053.44 31.34 o 3 1 -15 366.93 366.49 13.28 o 5 1 -15 44.93 38.28 8.72 o 7 1 -15 0.42 -0.50 2.34 o 9 1 -15 223.95 201.88 8.92 o 11 1 -15 16.75 11.47 3.03 o 13 1 -15 83.49 84.11 5.71 o 15 1 -15 28.33 28.44 4.50 o 17 1 -15 26.05 27.01 7.33 o -8 2 -15 56.44 61.43 8.73 o -6 2 -15 38.94 47.28 6.86 o -4 2 -15 53.97 42.99 7.72 o -2 2 -15 187.79 168.01 23.46 o 0 2 -15 336.42 307.18 16.69 o 2 2 -15 152.03 147.55 7.67 o 4 2 -15 296.99 310.37 11.71 o 6 2 -15 11.57 11.13 4.32 o 8 2 -15 227.53 228.60 15.54 o 10 2 -15 28.75 26.73 5.33 o 12 2 -15 65.73 68.35 7.14 o 14 2 -15 61.94 65.89 7.86 o 16 2 -15 39.52 37.24 11.19 o -5 3 -15 42.71 39.82 7.33 o -3 3 -15 31.13 31.69 5.73 o -1 3 -15 135.39 102.17 9.76 o 1 3 -15 19.45 14.52 3.42 o 3 3 -15 123.34 123.72 10.13 o 5 3 -15 33.82 37.55 7.43 o 7 3 -15 228.14 210.34 15.99 o 9 3 -15 62.82 78.07 9.18 o 11 3 -15 0.34 3.32 4.21 o 13 3 -15 45.86 52.23 8.81 o -10 0 -14 91.23 88.58 12.16 o -8 0 -14 257.05 223.67 21.63 o -6 0 -14 169.24 142.30 14.10 o -4 0 -14 1139.65 1092.02 58.05 o -2 0 -14 350.95 312.21 21.26 o 0 0 -14 177.19 168.41 12.94 o 2 0 -14 4819.75 4879.35 203.26 o 4 0 -14 1185.82 1183.13 41.70 o 6 0 -14 1184.35 1238.94 37.39 o 8 0 -14 233.82 237.82 14.30 o 10 0 -14 2208.81 2016.72 56.52 o 12 0 -14 190.78 179.02 13.33 o 14 0 -14 396.56 418.70 24.16 o 16 0 -14 283.02 258.27 20.67 o 18 0 -14 269.11 282.38 21.83 o -11 1 -14 73.68 75.25 8.48 o -9 1 -14 81.51 83.50 10.14 o -7 1 -14 271.44 281.15 31.78 o -5 1 -14 30.27 29.80 5.69 o -3 1 -14 550.64 537.48 23.20 o -1 1 -14 16.14 14.97 4.53 o 1 1 -14 2716.13 2582.85 67.91 o 3 1 -14 42.32 44.77 6.32 o 5 1 -14 1763.57 1710.82 35.31 o 7 1 -14 225.39 209.47 7.84 o 9 1 -14 314.34 296.87 10.55 o 11 1 -14 258.68 284.41 11.28 o 13 1 -14 237.54 202.72 9.87 o 15 1 -14 244.62 233.72 9.98 o 17 1 -14 1.07 1.35 5.79 o 19 1 -14 229.27 199.09 24.33 o -8 2 -14 106.27 107.72 13.70 o -6 2 -14 97.97 90.70 8.78 o -4 2 -14 87.63 81.70 7.69 o -2 2 -14 483.11 487.60 21.57 o 0 2 -14 600.69 566.39 19.22 o 2 2 -14 44.69 50.50 4.39 o 4 2 -14 132.91 127.55 6.12 o 6 2 -14 552.32 577.44 26.25 o 8 2 -14 270.18 279.30 15.62 o 10 2 -14 199.32 202.43 19.70 o 12 2 -14 6.03 8.33 5.31 o 14 2 -14 174.04 168.12 13.31 o 16 2 -14 1.07 2.31 3.75 o -5 3 -14 1.84 2.86 3.94 o -3 3 -14 5.30 8.34 5.31 o -1 3 -14 2.14 5.15 4.95 o 1 3 -14 9.50 12.91 3.77 o 3 3 -14 40.67 45.53 7.28 o 5 3 -14 8.76 13.65 7.72 o 7 3 -14 103.82 93.17 9.55 o 9 3 -14 117.38 107.58 9.62 o 11 3 -14 22.36 19.93 6.02 o 13 3 -14 15.93 16.12 6.27 o 4 4 -14 25.74 38.59 12.93 o -11 1 -13 3.56 7.09 10.71 o -9 1 -13 7.68 7.56 4.63 o -7 1 -13 99.01 102.81 9.14 o -5 1 -13 233.24 233.65 18.25 o -3 1 -13 67.01 70.18 6.52 o -1 1 -13 358.95 349.21 15.05 o 1 1 -13 305.62 289.85 10.67 o 3 1 -13 1271.52 1282.27 32.50 o 5 1 -13 68.27 67.40 3.28 o 7 1 -13 28.89 34.34 2.06 o 9 1 -13 232.42 230.48 8.21 o 11 1 -13 592.16 543.92 32.12 o 13 1 -13 85.48 84.29 5.70 o 15 1 -13 8.25 15.95 3.03 o 17 1 -13 54.15 62.91 12.74 o 19 1 -13 20.81 28.36 10.80 o -10 2 -13 10.97 12.71 6.08 o -8 2 -13 36.72 44.20 7.64 o -6 2 -13 244.52 250.41 15.55 o -4 2 -13 72.95 80.87 7.91 o -2 2 -13 115.97 108.34 7.72 o 0 2 -13 40.92 41.57 4.71 o 2 2 -13 794.45 794.98 24.52 o 4 2 -13 78.66 83.11 6.61 o 6 2 -13 330.82 348.72 16.72 o 8 2 -13 217.54 207.94 19.70 o 10 2 -13 186.41 204.30 12.86 o 12 2 -13 193.94 197.45 12.70 o 14 2 -13 24.29 26.52 5.46 o 16 2 -13 87.76 87.06 8.76 o -7 3 -13 9.17 13.77 5.42 o -5 3 -13 19.89 24.98 5.60 o -3 3 -13 1.38 -0.20 4.53 o -1 3 -13 309.81 346.45 18.66 o 1 3 -13 28.63 22.27 5.89 o 3 3 -13 60.36 65.16 8.38 o 5 3 -13 157.91 198.45 13.35 o 7 3 -13 199.42 191.94 14.00 o 9 3 -13 4.49 3.67 4.75 o 11 3 -13 54.11 61.33 8.78 o 13 3 -13 57.96 56.04 8.82 o 0 4 -13 21.49 21.22 11.77 o 2 4 -13 20.20 28.32 7.62 o 4 4 -13 36.36 41.24 7.91 o 6 4 -13 15.26 16.19 5.98 o -12 0 -12 161.92 165.83 19.69 o -10 0 -12 77.50 86.26 13.70 o -8 0 -12 1000.72 1010.34 57.40 o -6 0 -12 443.67 433.42 26.50 o -4 0 -12 764.20 749.55 39.54 o -2 0 -12 67.37 64.46 7.53 o 0 0 -12 3007.91 2935.92 118.45 o 2 0 -12 1058.54 980.96 28.42 o 4 0 -12 4157.53 4257.40 107.59 o 6 0 -12 1757.72 1685.90 42.87 o 8 0 -12 74.58 67.22 4.91 o 10 0 -12 1094.18 1072.38 68.77 o 12 0 -12 958.13 903.47 26.47 o 14 0 -12 720.35 714.40 37.76 o 16 0 -12 22.62 24.12 7.33 o 18 0 -12 163.03 182.83 17.76 o 20 0 -12 112.40 116.96 13.90 o -13 1 -12 129.04 155.78 12.17 o -11 1 -12 12.19 7.13 4.61 o -9 1 -12 213.12 230.67 13.19 o -7 1 -12 327.87 318.11 18.55 o -5 1 -12 536.56 544.47 24.38 o -3 1 -12 707.71 674.97 25.83 o -1 1 -12 199.42 192.42 10.20 o 1 1 -12 606.09 606.40 16.75 o 3 1 -12 380.24 381.01 11.02 o 5 1 -12 1193.25 1165.81 22.69 o 7 1 -12 11.60 8.75 1.26 o 9 1 -12 2090.04 1979.93 48.64 o 11 1 -12 570.35 540.50 15.28 o 13 1 -12 434.33 445.34 14.09 o 15 1 -12 291.83 287.61 14.18 o 17 1 -12 121.87 119.96 16.31 o 19 1 -12 105.17 98.24 14.86 o -10 2 -12 14.44 15.88 4.72 o -8 2 -12 54.56 74.37 7.32 o -6 2 -12 8.36 2.43 4.40 o -4 2 -12 77.75 87.79 7.58 o -2 2 -12 69.84 76.46 13.12 o 0 2 -12 245.23 237.33 8.80 o 2 2 -12 158.37 175.58 7.56 o 4 2 -12 245.28 222.91 8.14 o 6 2 -12 470.48 509.23 21.58 o 8 2 -12 22.71 25.46 5.13 o 10 2 -12 137.38 138.13 9.74 o 12 2 -12 2.38 2.92 3.89 o 14 2 -12 189.66 172.50 11.74 o 16 2 -12 32.34 40.30 12.54 o 18 2 -12 119.26 128.55 16.79 o -7 3 -12 20.21 29.58 5.61 o -5 3 -12 66.03 68.00 8.11 o -3 3 -12 85.42 86.25 8.76 o -1 3 -12 65.06 68.53 5.50 o 1 3 -12 148.07 159.70 8.66 o 3 3 -12 114.68 100.04 13.50 o 5 3 -12 50.60 58.04 6.53 o 7 3 -12 57.45 61.75 8.97 o 9 3 -12 122.65 132.35 11.68 o 11 3 -12 10.35 17.95 7.52 o 13 3 -12 6.56 6.17 4.43 o 15 3 -12 4.82 4.81 4.42 o -2 4 -12 1.07 21.80 10.22 o 0 4 -12 7.91 35.11 11.58 o 2 4 -12 5.09 3.72 3.87 o 4 4 -12 4.75 4.06 4.45 o 6 4 -12 0.26 -2.95 4.35 o 8 4 -12 1.53 7.61 4.58 o -13 1 -11 4.17 3.37 4.21 o -11 1 -11 45.24 50.50 6.81 o -9 1 -11 60.79 54.55 7.67 o -7 1 -11 356.50 339.46 15.91 o -5 1 -11 30.34 37.99 5.17 o -3 1 -11 32.29 31.50 4.21 o -1 1 -11 59.57 60.56 5.19 o 1 1 -11 81.61 76.24 5.05 o 3 1 -11 271.04 252.55 10.31 o 5 1 -11 596.32 587.63 28.78 o 7 1 -11 343.84 337.54 11.11 o 9 1 -11 83.38 79.61 4.02 o 11 1 -11 122.66 124.53 6.05 o 13 1 -11 114.26 106.89 6.04 o 15 1 -11 31.57 30.83 3.29 o 17 1 -11 93.27 89.52 7.80 o 19 1 -11 33.47 24.50 7.91 o -12 2 -11 55.90 56.84 8.88 o -10 2 -11 29.28 22.19 5.80 o -8 2 -11 115.12 112.16 9.09 o -6 2 -11 29.66 41.08 5.57 o -4 2 -11 24.63 17.67 5.42 o -2 2 -11 243.74 233.99 13.52 o 0 2 -11 67.35 73.58 4.74 o 2 2 -11 1250.46 1211.51 42.59 o 4 2 -11 396.38 375.77 22.84 o 6 2 -11 139.56 127.06 8.44 o 8 2 -11 89.93 87.76 8.24 o 10 2 -11 366.44 397.75 18.93 o 12 2 -11 215.43 224.10 19.12 o 14 2 -11 56.15 55.88 6.67 o 16 2 -11 64.90 61.49 8.43 o 18 2 -11 17.48 26.24 9.45 o -9 3 -11 3.06 6.30 5.24 o -7 3 -11 49.97 51.63 8.43 o -5 3 -11 79.90 88.20 8.78 o -3 3 -11 121.00 107.75 10.36 o -1 3 -11 44.04 46.47 4.67 o 1 3 -11 27.24 29.84 6.70 o 3 3 -11 134.25 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