#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/63/2226309.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_2226309_Fobs loop_ _publ_author_name 'Liu, Yongjun' 'Yang, Kuiwei' 'Song, Weiling' 'Qi, Yan' _publ_section_title ; 1,4-Bis(4-chlorophenyl)-2-hydroxybutane-1,4-dione ; _journal_coeditor_code TK2670 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1426 _journal_volume 66 _journal_year 2010 _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 95.925 _cell_angle_gamma 90.000 _cell_length_a 34.8000 _cell_length_b 7.4221 _cell_length_c 5.6535 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8425 _[local]_cod_data_source_file tk2670Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' liu in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.85 _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 4 0 0 619.00 383.26 10.29 o 6 0 0 1288.64 1103.98 17.01 o 8 0 0 397.53 252.59 9.22 o 12 0 0 9633.11 9533.28 136.91 o 14 0 0 227.44 196.89 13.41 o 16 0 0 17587.23 19287.49 287.50 o 18 0 0 5183.94 5594.73 105.89 o 20 0 0 264.96 219.10 19.07 o 22 0 0 193.53 202.51 19.71 o 24 0 0 428.49 420.00 26.82 o 26 0 0 3040.35 3243.65 82.30 o 28 0 0 14.61 23.91 10.56 o 30 0 0 1640.06 1679.88 59.89 o 32 0 0 184.40 175.48 22.51 o 34 0 0 851.70 888.69 45.67 o 36 0 0 42.63 61.29 17.88 o 38 0 0 11.31 11.96 11.96 o 40 0 0 10.47 23.05 13.68 o 3 1 0 788.62 768.26 8.88 o 5 1 0 453.66 258.32 6.09 o 7 1 0 342.88 219.71 5.68 o 9 1 0 227.92 162.46 6.97 o 11 1 0 1439.38 1400.13 20.48 o 13 1 0 411.41 420.31 11.53 o 15 1 0 4452.64 4895.59 52.57 o 17 1 0 689.12 648.58 16.06 o 19 1 0 181.03 104.93 8.29 o 21 1 0 241.38 201.72 27.59 o 23 1 0 170.19 156.37 10.90 o 25 1 0 111.88 102.47 10.05 o 27 1 0 1035.63 1003.26 24.84 o 29 1 0 0.38 10.27 6.74 o 31 1 0 12.06 28.24 8.12 o 33 1 0 22.17 41.92 10.26 o 35 1 0 35.67 44.29 9.78 o 37 1 0 8.27 0.00 7.30 o 39 1 0 13.06 20.86 9.15 o 0 2 0 89314.13 105403.66 2320.01 o 2 2 0 1693.77 1786.83 37.38 o 4 2 0 1030.58 1024.21 18.53 o 6 2 0 1214.39 857.64 12.46 o 8 2 0 1100.52 775.95 12.30 o 10 2 0 423.83 345.86 9.03 o 12 2 0 1159.63 1139.84 16.61 o 14 2 0 677.11 498.84 11.31 o 16 2 0 5942.12 6637.08 58.28 o 18 2 0 4466.21 4664.74 45.93 o 20 2 0 6.00 0.90 3.43 o 22 2 0 368.41 353.13 11.78 o 24 2 0 352.39 372.13 13.29 o 26 2 0 1489.93 1521.00 26.21 o 28 2 0 15.28 18.98 7.01 o 30 2 0 616.47 576.73 17.27 o 32 2 0 206.48 208.85 12.66 o 34 2 0 365.69 345.25 14.45 o 36 2 0 72.23 72.89 9.08 o 38 2 0 11.20 20.66 8.30 o 40 2 0 11.23 11.89 30.92 o 1 3 0 839.73 591.90 15.47 o 3 3 0 3326.56 3369.39 32.38 o 5 3 0 554.01 554.17 11.08 o 7 3 0 2485.39 2691.61 28.33 o 9 3 0 1180.52 1284.92 18.25 o 11 3 0 342.15 328.34 9.37 o 13 3 0 141.02 145.10 7.08 o 15 3 0 3158.38 3196.46 35.10 o 17 3 0 51.64 42.66 5.23 o 19 3 0 48.87 34.36 5.29 o 21 3 0 22.49 16.72 4.62 o 23 3 0 362.75 344.27 13.15 o 25 3 0 37.30 37.53 9.17 o 27 3 0 2004.67 2010.07 41.82 o 29 3 0 207.57 181.74 11.40 o 31 3 0 63.56 54.54 7.90 o 33 3 0 0.63 0.00 5.66 o 35 3 0 45.57 32.59 7.74 o 37 3 0 16.61 7.29 12.53 o 0 4 0 3097.66 3606.25 51.98 o 2 4 0 53.54 49.46 6.41 o 4 4 0 1197.17 1274.43 19.22 o 6 4 0 71.76 90.23 6.11 o 8 4 0 128.11 143.45 7.38 o 10 4 0 742.85 773.44 15.30 o 12 4 0 420.70 398.85 13.34 o 14 4 0 272.85 264.03 9.96 o 16 4 0 1595.06 1550.01 24.05 o 18 4 0 431.94 356.62 12.06 o 20 4 0 289.58 291.44 11.44 o 22 4 0 11.14 11.65 4.76 o 24 4 0 52.55 56.96 7.33 o 26 4 0 851.32 843.55 20.21 o 28 4 0 56.43 59.95 11.46 o 30 4 0 114.04 106.61 11.19 o 32 4 0 70.25 72.94 8.75 o 34 4 0 9.94 16.86 8.24 o 36 4 0 62.55 78.78 11.68 o 1 5 0 206.45 210.13 9.31 o 3 5 0 197.89 219.35 9.55 o 5 5 0 55.41 73.80 8.96 o 7 5 0 6.93 2.23 6.00 o 9 5 0 3.09 12.90 4.19 o 11 5 0 754.88 800.69 19.22 o 13 5 0 45.05 46.49 7.35 o 15 5 0 615.12 595.89 15.54 o 17 5 0 5.33 0.00 6.05 o 19 5 0 19.41 29.21 5.92 o 21 5 0 0.69 3.73 4.67 o 23 5 0 32.76 42.25 7.05 o 25 5 0 20.42 25.27 5.90 o 27 5 0 626.44 569.43 25.87 o 29 5 0 99.35 129.48 15.49 o 31 5 0 23.84 23.46 9.07 o 33 5 0 8.05 12.52 21.54 o 0 6 0 31.92 34.01 8.15 o 2 6 0 18.87 16.35 5.10 o 4 6 0 538.47 532.11 15.18 o 6 6 0 25.38 26.74 5.69 o 8 6 0 223.22 254.52 11.53 o 10 6 0 118.03 112.73 8.88 o 12 6 0 244.92 242.21 11.64 o 14 6 0 23.59 30.40 6.21 o 16 6 0 126.80 119.75 9.64 o 18 6 0 22.34 17.70 5.66 o 20 6 0 45.13 49.25 7.58 o 22 6 0 27.72 25.56 7.80 o 24 6 0 4.30 0.00 6.63 o 26 6 0 116.28 116.04 15.86 o 28 6 0 16.04 12.27 10.73 o 30 6 0 11.19 14.76 11.21 o 1 7 0 33.92 33.33 18.58 o 3 7 0 31.76 43.33 10.59 o 5 7 0 2.22 3.99 6.67 o 7 7 0 33.58 39.94 8.59 o 9 7 0 53.78 50.29 11.05 o 11 7 0 170.51 160.39 13.33 o 13 7 0 38.79 45.20 11.25 o 15 7 0 39.16 31.25 8.67 o 17 7 0 1.08 0.00 6.69 o 19 7 0 108.16 118.14 12.76 o 21 7 0 0.32 0.00 18.31 o 23 7 0 38.94 32.35 18.04 o 0 8 0 45.02 31.67 18.10 o 2 8 0 9.08 21.22 11.30 o 4 8 0 68.23 54.07 13.37 o 6 8 0 8.04 0.00 8.67 o 8 8 0 68.36 60.48 13.48 o 10 8 0 8.11 7.30 10.94 o 12 8 0 34.87 26.31 19.39 o 14 8 0 3.86 2.06 9.06 o 16 8 0 4.95 0.00 9.78 o -39 1 1 536.29 533.88 33.72 o -37 1 1 255.97 284.39 21.92 o -35 1 1 39.09 48.66 10.97 o -33 1 1 52.08 50.75 10.31 o -31 1 1 78.28 86.06 21.01 o -29 1 1 360.94 388.64 19.56 o -27 1 1 1443.75 1353.76 35.25 o -25 1 1 1870.25 1820.74 40.15 o -23 1 1 387.21 354.17 14.05 o -21 1 1 2865.89 2882.50 40.01 o -19 1 1 1137.61 1441.41 25.37 o -17 1 1 5227.77 6030.80 62.95 o -15 1 1 13325.02 14871.26 129.88 o -13 1 1 3314.77 3461.64 45.53 o -11 1 1 2287.67 2188.27 27.14 o -9 1 1 11182.77 12565.08 96.83 o -7 1 1 176.03 175.72 5.81 o -5 1 1 9347.50 10571.32 159.38 o -3 1 1 204.79 158.14 5.79 o -1 1 1 25117.31 30138.97 208.71 o 1 1 1 13721.50 15831.61 183.91 o 3 1 1 26753.78 32454.88 217.70 o 5 1 1 3918.17 4185.78 32.14 o 7 1 1 10712.17 11924.24 93.23 o 9 1 1 5170.95 5687.69 47.92 o 11 1 1 951.25 1114.76 18.03 o 13 1 1 2413.03 2498.72 45.79 o 15 1 1 679.35 645.17 15.32 o 17 1 1 90.94 93.63 7.41 o 19 1 1 1524.03 1623.13 27.72 o 21 1 1 2221.01 2251.53 42.70 o 23 1 1 1917.82 1907.66 32.87 o 25 1 1 5775.50 5980.91 70.79 o 27 1 1 2594.31 2708.88 43.66 o 29 1 1 61.67 63.24 9.07 o 31 1 1 11.75 8.83 13.48 o 33 1 1 20.03 10.27 8.40 o 35 1 1 244.82 285.03 54.56 o 37 1 1 481.85 509.62 35.06 o 39 1 1 124.07 170.71 40.83 o -40 2 1 54.28 50.85 9.96 o -38 2 1 16.34 0.57 13.30 o -36 2 1 225.24 238.50 16.81 o -34 2 1 30.99 55.30 9.35 o -32 2 1 35.43 35.22 8.10 o -30 2 1 9.06 4.91 5.17 o -28 2 1 28.52 39.30 6.65 o -26 2 1 142.63 155.59 10.65 o -24 2 1 785.94 713.69 17.31 o -22 2 1 3.11 5.04 3.99 o -20 2 1 663.46 639.86 14.87 o -18 2 1 7.34 19.58 4.38 o -16 2 1 41.43 42.02 5.01 o -14 2 1 36.09 59.46 5.58 o -12 2 1 686.94 686.59 12.57 o -10 2 1 292.08 276.85 7.75 o -8 2 1 115.91 118.14 5.32 o -6 2 1 1697.80 1934.79 20.30 o -4 2 1 2873.96 3161.95 34.38 o -2 2 1 7055.78 8498.51 65.20 o 0 2 1 23639.08 28790.57 211.64 o 2 2 1 1122.48 1241.58 14.48 o 4 2 1 2958.29 3299.16 26.40 o 6 2 1 578.79 551.66 8.83 o 8 2 1 162.27 166.67 5.61 o 10 2 1 6819.89 7782.06 56.30 o 12 2 1 1907.74 2156.70 22.13 o 14 2 1 335.56 270.54 9.02 o 16 2 1 352.00 333.17 9.84 o 18 2 1 669.31 687.21 14.42 o 20 2 1 35.43 32.48 4.95 o 22 2 1 232.15 239.82 10.43 o 24 2 1 6.58 8.32 4.41 o 26 2 1 148.05 155.33 9.50 o 28 2 1 20.43 18.96 5.38 o 30 2 1 199.18 200.10 14.45 o 32 2 1 3.39 8.34 6.90 o 34 2 1 69.96 73.59 10.70 o 36 2 1 41.21 48.38 10.13 o 38 2 1 0.29 4.41 7.94 o -37 3 1 64.31 69.29 9.48 o -35 3 1 23.25 31.51 7.95 o -33 3 1 12.01 14.33 6.53 o -31 3 1 25.18 17.43 6.32 o -29 3 1 412.67 387.75 14.61 o -27 3 1 62.85 77.00 8.32 o -25 3 1 406.26 402.16 13.67 o -23 3 1 1327.18 1314.79 23.57 o -21 3 1 292.94 274.38 10.84 o -19 3 1 424.25 470.47 13.03 o -17 3 1 50.57 67.34 6.16 o -15 3 1 1413.96 1404.48 23.73 o -13 3 1 1138.33 1017.36 17.54 o -11 3 1 1189.67 1096.33 17.01 o -9 3 1 693.77 569.74 11.63 o -7 3 1 1618.06 1643.23 20.26 o -5 3 1 703.26 695.89 12.11 o -3 3 1 270.90 306.35 12.75 o -1 3 1 3828.29 4576.26 86.68 o 1 3 1 3560.71 4192.56 37.85 o 3 3 1 4759.50 5252.14 53.24 o 5 3 1 1076.53 1104.59 14.04 o 7 3 1 1913.57 2056.63 21.00 o 9 3 1 938.72 959.44 13.65 o 11 3 1 245.55 340.27 8.70 o 13 3 1 81.75 100.07 5.80 o 15 3 1 501.22 516.01 11.46 o 17 3 1 143.82 156.01 8.69 o 19 3 1 1072.02 1130.80 20.09 o 21 3 1 614.16 581.95 14.79 o 23 3 1 591.13 594.02 15.30 o 25 3 1 935.92 947.59 33.21 o 27 3 1 195.12 197.50 14.25 o 29 3 1 56.64 52.90 9.02 o 31 3 1 27.51 32.38 8.28 o 33 3 1 52.21 43.21 9.42 o 35 3 1 63.44 55.51 10.06 o 37 3 1 32.07 23.71 9.26 o -36 4 1 114.25 106.92 13.35 o -34 4 1 0.69 1.82 9.75 o -32 4 1 18.60 21.30 7.97 o -30 4 1 52.07 53.04 7.96 o -28 4 1 75.51 68.16 8.13 o -26 4 1 229.69 212.77 17.82 o -24 4 1 385.14 372.23 13.43 o -22 4 1 32.46 26.35 5.56 o -20 4 1 659.55 581.82 15.29 o -18 4 1 32.78 37.28 5.73 o -16 4 1 42.15 36.15 5.91 o -14 4 1 65.93 66.28 6.16 o -12 4 1 422.14 431.30 15.16 o -10 4 1 95.31 91.78 6.19 o -8 4 1 181.16 194.70 7.83 o -6 4 1 13.22 11.17 3.57 o -4 4 1 3731.27 4161.51 40.73 o -2 4 1 1137.33 1160.80 18.53 o 0 4 1 5588.35 6422.92 56.29 o 2 4 1 938.83 941.11 16.29 o 4 4 1 521.70 436.81 11.15 o 6 4 1 93.73 87.90 5.27 o 8 4 1 716.06 726.94 12.75 o 10 4 1 1167.02 1200.27 16.86 o 12 4 1 86.09 110.70 10.75 o 14 4 1 15.46 33.19 5.06 o 16 4 1 73.48 82.01 10.32 o 18 4 1 811.68 779.19 17.17 o 20 4 1 3.51 8.05 4.18 o 22 4 1 93.64 98.96 15.12 o 24 4 1 38.00 46.41 9.82 o 26 4 1 102.95 92.24 17.96 o 28 4 1 44.68 53.66 10.20 o 30 4 1 170.52 170.74 15.16 o 32 4 1 2.18 0.00 7.51 o 34 4 1 56.46 48.10 11.16 o -33 5 1 19.84 27.40 8.96 o -31 5 1 32.96 39.40 8.72 o -29 5 1 190.75 154.15 13.95 o -27 5 1 319.62 287.71 17.24 o -25 5 1 69.31 72.38 11.58 o -23 5 1 631.87 544.77 19.63 o -21 5 1 170.99 162.60 12.39 o -19 5 1 253.22 251.36 13.94 o -17 5 1 30.42 19.21 7.40 o -15 5 1 188.89 238.46 13.24 o -13 5 1 40.89 37.49 6.87 o -11 5 1 99.60 102.24 9.60 o -9 5 1 167.69 155.69 10.57 o -7 5 1 537.67 470.84 16.05 o -5 5 1 442.44 427.02 12.53 o -3 5 1 359.37 353.02 11.61 o -1 5 1 931.41 994.02 18.73 o 1 5 1 1461.16 1553.51 23.67 o 3 5 1 17.20 40.72 7.07 o 5 5 1 608.20 652.87 15.09 o 7 5 1 114.85 87.73 7.10 o 9 5 1 553.28 471.28 13.28 o 11 5 1 412.43 345.62 12.07 o 13 5 1 180.98 186.02 10.09 o 15 5 1 593.99 661.23 16.48 o 17 5 1 60.56 77.60 7.70 o 19 5 1 179.66 185.11 23.85 o 21 5 1 210.85 236.23 14.88 o 23 5 1 29.12 39.52 8.41 o 25 5 1 109.04 114.34 12.31 o 27 5 1 0.48 1.76 6.59 o 29 5 1 64.72 60.63 13.05 o 31 5 1 37.54 33.86 9.80 o -30 6 1 13.62 6.83 14.53 o -28 6 1 111.95 89.95 11.98 o -26 6 1 243.61 258.58 17.39 o -24 6 1 28.65 44.06 9.13 o -22 6 1 88.37 80.42 11.23 o -20 6 1 421.91 332.10 16.24 o -18 6 1 129.51 132.36 14.72 o -16 6 1 45.99 45.84 8.71 o -14 6 1 249.05 283.03 15.01 o -12 6 1 150.69 194.02 21.91 o -10 6 1 371.11 372.46 15.92 o -8 6 1 68.24 69.10 9.33 o -6 6 1 114.83 88.00 9.66 o -4 6 1 211.22 216.30 16.25 o -2 6 1 89.37 101.86 10.19 o 0 6 1 418.99 407.13 16.59 o 2 6 1 10.64 29.49 7.00 o 4 6 1 7.05 12.78 6.36 o 6 6 1 107.97 105.77 10.18 o 8 6 1 14.95 21.92 6.96 o 10 6 1 262.88 245.65 13.93 o 12 6 1 87.12 78.69 9.73 o 14 6 1 233.50 287.84 15.56 o 16 6 1 263.47 270.59 18.20 o 18 6 1 6.85 13.89 6.52 o 20 6 1 64.36 98.17 11.46 o 22 6 1 21.40 10.96 7.25 o 24 6 1 23.57 24.78 10.69 o 26 6 1 41.53 48.35 23.74 o 28 6 1 0.37 3.51 15.86 o -23 7 1 367.52 313.38 18.85 o -21 7 1 15.74 21.03 8.83 o -19 7 1 174.56 179.54 15.39 o -17 7 1 25.05 7.25 11.15 o -15 7 1 9.84 19.72 7.76 o -13 7 1 84.18 79.28 10.99 o -11 7 1 62.31 73.20 10.48 o -9 7 1 61.71 45.22 11.23 o -7 7 1 90.58 73.40 10.22 o -5 7 1 96.58 103.99 11.52 o -3 7 1 24.96 31.63 7.97 o -1 7 1 15.55 15.04 7.08 o 1 7 1 3.41 16.68 7.11 o 3 7 1 71.60 105.01 19.33 o 5 7 1 26.24 34.20 8.06 o 7 7 1 4.28 8.56 8.06 o 9 7 1 8.14 0.00 5.79 o 11 7 1 20.93 16.99 10.56 o 13 7 1 0.07 0.85 9.90 o 15 7 1 58.36 46.73 13.74 o 17 7 1 10.09 13.82 14.65 o 19 7 1 86.44 143.88 18.85 o 21 7 1 3.23 29.20 13.24 o 23 7 1 16.05 20.24 13.62 o -16 8 1 9.50 0.00 9.32 o -14 8 1 9.31 8.44 11.79 o -12 8 1 25.33 3.30 7.69 o -10 8 1 10.05 12.91 8.15 o -8 8 1 23.66 28.73 9.26 o -6 8 1 5.19 7.95 8.48 o -4 8 1 15.95 11.45 8.48 o -2 8 1 21.61 16.75 8.69 o 0 8 1 9.06 13.38 8.18 o 2 8 1 60.85 64.61 10.60 o 4 8 1 149.29 141.43 16.40 o 6 8 1 49.00 45.57 20.68 o 8 8 1 85.23 83.59 23.38 o 10 8 1 1.12 0.00 15.30 o 12 8 1 4.14 0.00 14.54 o 14 8 1 21.45 10.99 16.59 o -40 0 2 61.94 92.75 21.87 o -38 0 2 47.05 5.82 12.71 o -36 0 2 936.82 958.06 49.55 o -34 0 2 264.47 305.82 27.79 o -32 0 2 98.09 147.36 22.84 o -30 0 2 1677.92 1482.87 54.94 o -28 0 2 277.54 285.35 24.02 o -26 0 2 277.86 276.41 23.05 o -24 0 2 931.67 943.51 40.07 o -22 0 2 95.41 97.70 15.51 o -20 0 2 3580.36 3524.58 78.10 o -18 0 2 1592.09 1466.17 43.20 o -16 0 2 7060.94 7748.15 131.53 o -14 0 2 1539.52 1669.11 43.09 o -12 0 2 119.26 92.75 11.10 o -10 0 2 781.79 587.07 22.08 o -8 0 2 268.92 154.25 11.74 o -6 0 2 1963.91 1943.04 40.83 o -4 0 2 14351.27 16463.98 165.13 o -2 0 2 10392.27 11585.73 99.52 o 0 0 2 3227.30 3757.07 41.47 o 2 0 2 373.54 420.43 9.63 o 4 0 2 8073.78 9547.25 83.97 o 6 0 2 1352.21 1531.46 20.32 o 8 0 2 20.20 28.74 5.95 o 10 0 2 27176.51 32139.20 265.33 o 12 0 2 76.70 81.83 6.60 o 14 0 2 564.01 415.18 13.64 o 16 0 2 2564.09 2599.59 41.13 o 18 0 2 98.13 92.90 9.86 o 20 0 2 757.88 755.02 22.31 o 22 0 2 386.84 337.70 16.50 o 24 0 2 15.18 15.40 12.17 o 26 0 2 4572.43 4425.76 104.38 o 28 0 2 737.84 667.65 36.84 o 30 0 2 45.49 34.79 13.03 o 32 0 2 42.31 41.58 16.37 o 34 0 2 47.52 50.41 19.07 o 36 0 2 59.87 28.98 16.80 o -39 1 2 1.16 40.02 10.99 o -37 1 2 0.86 19.24 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