#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219734.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_2219734_Fobs loop_ _publ_author_name 'Botting, Nigel P.' 'Slawin, Alexandra M. Z.' 'Zhang, Qingzhi' _publ_section_title ; 1-(5-Chloro-2,4-dihydroxyphenyl)-2-(4-ethoxyphenyl)ethanone ; _journal_coeditor_code WN2279 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2030 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.519 _cell_angle_gamma 90.000 _cell_length_a 19.2550 _cell_length_b 4.6454 _cell_length_c 31.1091 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8280 _[local]_cod_data_source_file wn2279Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' QZNB3 in I2/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 295.63 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 0 563.54 547.68 170.94 o 4 0 0 1132.47 1060.16 66.43 o 6 0 0 15810.65 15389.76 191.12 o 8 0 0 1590.84 1818.53 71.52 o 10 0 0 28995.46 28062.57 337.60 o 12 0 0 2656.67 2815.69 168.04 o 14 0 0 5361.56 5023.24 195.32 o 16 0 0 13.80 -64.91 203.51 o 18 0 0 288.55 30.14 221.52 o 20 0 0 1517.48 1895.84 299.97 o 22 0 0 30.26 -108.75 256.69 o 1 1 0 317.33 368.55 34.86 o 3 1 0 79.52 72.19 50.64 o 5 1 0 2083.91 2049.03 58.61 o 7 1 0 81.26 -17.47 48.36 o 9 1 0 4638.56 4625.53 107.24 o 11 1 0 1572.86 1817.25 83.75 o 13 1 0 2385.83 2426.98 104.22 o 15 1 0 8500.92 8106.22 216.92 o 17 1 0 88.23 -13.01 144.28 o 19 1 0 347.15 202.70 160.69 o 21 1 0 10.20 112.08 235.54 o 0 2 0 264.00 132.67 116.33 o 2 2 0 3716.58 3701.87 149.77 o 4 2 0 290.83 343.14 79.94 o 6 2 0 488.12 462.13 118.33 o 8 2 0 5049.72 4632.94 112.24 o 10 2 0 185.15 270.51 84.18 o 12 2 0 1943.53 1983.92 112.75 o 14 2 0 326.13 245.74 103.70 o 16 2 0 1856.14 1643.14 162.17 o 18 2 0 5333.43 4977.30 221.84 o 20 2 0 144.63 113.76 303.32 o 1 3 0 21.40 67.01 74.50 o 3 3 0 1815.32 1887.03 101.97 o 5 3 0 2603.12 2623.76 122.43 o 7 3 0 2696.70 2705.77 125.34 o 9 3 0 102.28 74.23 109.12 o 11 3 0 758.25 896.71 135.50 o 13 3 0 96.06 151.45 128.50 o 15 3 0 350.88 498.92 158.48 o 17 3 0 922.66 928.23 228.38 o 19 3 0 95.61 152.42 195.97 o 0 4 0 6063.52 6475.37 281.06 o 2 4 0 74.62 48.33 133.56 o 4 4 0 1042.72 1084.96 134.06 o 6 4 0 13.97 -111.85 133.26 o 8 4 0 1267.36 1228.44 163.88 o 10 4 0 3644.41 3577.75 249.43 o 12 4 0 734.21 512.72 147.67 o 14 4 0 46.17 153.05 155.06 o 16 4 0 0.46 33.54 193.66 o 1 5 0 150.02 261.46 170.51 o 3 5 0 359.14 398.75 172.70 o 5 5 0 1471.32 1645.56 227.60 o 7 5 0 4785.40 4682.02 255.57 o 9 5 0 21.28 -280.10 280.10 o -22 1 1 168.97 196.63 204.05 o -20 1 1 135.48 70.92 196.15 o -18 1 1 0.50 101.56 140.65 o -16 1 1 12360.39 12422.91 243.21 o -14 1 1 8.50 -63.15 93.48 o -12 1 1 509.91 578.10 80.84 o -10 1 1 149.46 146.73 62.31 o -8 1 1 2194.24 2430.91 63.97 o -6 1 1 6751.08 6168.84 69.47 o -4 1 1 1325.53 1342.93 75.14 o -2 1 1 14792.72 14430.99 155.19 o 0 1 1 1199.51 1203.80 47.80 o 2 1 1 1133.77 1267.30 68.26 o 4 1 1 14505.79 13957.08 86.46 o 6 1 1 4638.25 5034.66 65.76 o 8 1 1 1944.54 2003.02 60.08 o 10 1 1 3425.55 3897.39 128.64 o 12 1 1 1271.25 1271.71 86.31 o 14 1 1 1216.48 1324.34 115.79 o 16 1 1 951.64 855.93 145.12 o 18 1 1 949.42 897.86 158.61 o 20 1 1 392.57 302.51 193.42 o 22 1 1 3.64 291.44 233.93 o -21 2 1 127.43 208.59 218.31 o -19 2 1 503.13 435.69 194.09 o -17 2 1 0.31 -122.25 146.56 o -15 2 1 425.26 308.48 145.21 o -13 2 1 954.13 847.04 102.07 o -11 2 1 127.20 -69.58 95.96 o -9 2 1 577.91 733.44 87.80 o -7 2 1 871.06 768.66 82.20 o -5 2 1 1605.95 1604.56 86.32 o -3 2 1 325.18 296.74 52.13 o -1 2 1 292.48 222.04 46.52 o 1 2 1 5.91 23.74 51.18 o 3 2 1 842.92 1019.85 57.97 o 5 2 1 266.59 328.40 74.41 o 7 2 1 1306.04 1510.65 111.47 o 9 2 1 3693.70 4151.67 124.98 o 11 2 1 10.87 -8.77 83.58 o 13 2 1 19.56 -37.65 93.34 o 15 2 1 769.67 713.63 138.63 o 17 2 1 76.18 71.53 154.41 o 19 2 1 211.58 112.30 165.06 o 21 2 1 1.71 334.99 227.64 o -18 3 1 286.41 231.67 202.91 o -16 3 1 7.13 172.23 173.69 o -14 3 1 51.39 -85.03 157.21 o -12 3 1 190.82 256.50 154.59 o -10 3 1 1409.81 1487.11 124.35 o -8 3 1 164.13 224.59 120.49 o -6 3 1 412.39 455.89 116.38 o -4 3 1 67.73 50.91 86.26 o -2 3 1 81.06 79.69 75.11 o 0 3 1 1626.59 1450.41 77.95 o 2 3 1 8098.63 8463.36 129.24 o 4 3 1 188.21 272.60 87.53 o 6 3 1 269.73 276.95 103.11 o 8 3 1 816.60 691.21 119.61 o 10 3 1 1497.60 1534.79 123.41 o 12 3 1 512.19 272.02 126.05 o 14 3 1 75.92 103.57 128.24 o 18 3 1 334.42 156.80 313.66 o -15 4 1 106.76 -79.62 175.71 o -13 4 1 714.30 859.51 173.24 o -11 4 1 18.00 -132.33 216.47 o -9 4 1 4376.09 4237.46 184.49 o -7 4 1 13.02 -36.94 135.13 o -5 4 1 784.43 619.67 169.78 o -3 4 1 778.73 692.80 125.79 o -1 4 1 197.29 138.41 136.12 o 1 4 1 600.35 624.86 144.43 o 3 4 1 743.39 732.50 117.86 o 5 4 1 2319.17 2383.59 147.89 o 7 4 1 2031.08 2066.99 159.68 o 9 4 1 241.38 189.01 152.19 o 11 4 1 53.09 2.10 144.87 o 13 4 1 400.16 375.45 148.55 o 15 4 1 146.36 375.48 186.91 o -10 5 1 210.29 282.95 240.63 o -8 5 1 2066.46 1993.89 217.54 o -6 5 1 1657.68 2013.13 243.00 o -4 5 1 11.89 246.23 185.33 o -2 5 1 2.17 148.42 174.33 o 0 5 1 264.35 522.51 167.65 o 2 5 1 846.04 922.60 184.06 o 4 5 1 1738.84 1621.68 197.07 o 6 5 1 5.89 148.73 485.52 o 8 5 1 332.33 294.72 215.55 o 10 5 1 39.89 242.50 230.65 o -22 0 2 44.06 -298.27 298.27 o -20 0 2 191.80 442.22 279.89 o -18 0 2 606.95 744.64 182.95 o -16 0 2 41.50 66.53 181.95 o -14 0 2 853.92 772.65 148.73 o -12 0 2 12798.78 13429.48 171.61 o -10 0 2 2599.51 2805.47 98.13 o -8 0 2 24715.77 23649.70 244.97 o -6 0 2 3970.76 3519.88 136.33 o -4 0 2 87399.66 82772.45 600.21 o 2 0 2 85.90 89.52 39.84 o 4 0 2 9063.80 9329.59 400.83 o 6 0 2 3733.82 3417.23 79.59 o 8 0 2 132.07 99.28 57.90 o 10 0 2 463.24 465.21 79.36 o 12 0 2 1828.63 1863.22 133.87 o 14 0 2 363.35 526.18 139.65 o 16 0 2 3537.58 3473.01 197.24 o 18 0 2 41.79 156.30 168.66 o 20 0 2 22.52 -210.96 210.96 o 22 0 2 1038.80 1429.29 383.92 o -21 1 2 838.51 1137.41 224.67 o -19 1 2 3255.16 3541.55 200.63 o -17 1 2 2003.15 1807.06 233.58 o -15 1 2 115.23 55.55 111.36 o -13 1 2 2867.28 2961.53 96.31 o -11 1 2 1134.29 973.06 73.82 o -7 1 2 1327.52 1231.19 70.92 o -5 1 2 5621.73 5744.19 89.41 o -3 1 2 4721.35 4510.44 115.84 o -1 1 2 10897.36 11005.17 90.82 o 1 1 2 4982.10 5842.92 201.05 o 3 1 2 28493.65 26927.71 132.25 o 7 1 2 29676.39 29143.75 170.05 o 9 1 2 19073.38 17995.88 154.21 o 13 1 2 992.35 1081.53 102.06 o 15 1 2 1764.70 2013.38 170.43 o 17 1 2 757.70 934.50 210.46 o 19 1 2 557.03 618.35 212.44 o 21 1 2 582.01 657.36 192.24 o -20 2 2 106.83 132.86 291.98 o -18 2 2 1190.86 1265.74 184.37 o -16 2 2 6980.29 6429.36 284.24 o -14 2 2 616.26 648.67 119.47 o -12 2 2 1.71 3.18 103.24 o -10 2 2 287.74 181.15 86.98 o -8 2 2 1460.04 1518.21 91.04 o -6 2 2 27154.67 24978.41 213.63 o -4 2 2 3238.07 3145.63 103.10 o -2 2 2 204.93 194.92 47.12 o 0 2 2 4774.25 4510.98 80.15 o 2 2 2 3722.70 3591.90 74.04 o 4 2 2 6479.81 6175.02 93.03 o 6 2 2 4.80 19.51 56.55 o 8 2 2 15057.95 14875.15 271.79 o 10 2 2 7.36 71.96 78.43 o 12 2 2 817.97 873.38 97.70 o 14 2 2 4147.70 4004.06 130.84 o 16 2 2 327.70 246.62 130.83 o 18 2 2 4403.61 4210.78 248.16 o 20 2 2 1268.17 1467.15 252.60 o -19 3 2 72.85 207.80 192.77 o -17 3 2 145.62 211.49 207.65 o -15 3 2 2.60 73.94 138.57 o -13 3 2 575.81 393.19 149.13 o -11 3 2 3933.95 4224.64 212.58 o -9 3 2 56.48 89.62 109.20 o -7 3 2 76.56 274.58 108.43 o -5 3 2 3.32 16.79 107.90 o -3 3 2 497.72 490.87 118.27 o -1 3 2 8260.17 7894.21 217.24 o 1 3 2 326.99 332.01 73.14 o 3 3 2 442.67 418.52 88.73 o 5 3 2 87.39 72.64 97.72 o 7 3 2 243.09 240.96 109.16 o 9 3 2 618.06 457.50 124.13 o 11 3 2 1094.40 1140.03 137.02 o 13 3 2 22.90 7.53 130.79 o 15 3 2 723.57 613.54 138.49 o 17 3 2 12.94 187.05 171.01 o 19 3 2 28.96 120.38 198.50 o -16 4 2 249.61 234.86 189.19 o -14 4 2 69.43 -201.06 201.06 o -12 4 2 98.67 272.56 253.54 o -10 4 2 1078.31 1013.13 190.84 o -8 4 2 350.44 328.03 145.65 o -6 4 2 254.85 262.94 140.96 o -4 4 2 1722.37 1805.70 134.51 o -2 4 2 717.05 874.34 131.66 o 0 4 2 0.14 -87.93 131.56 o 2 4 2 0.60 196.21 131.17 o 4 4 2 1009.54 963.77 113.57 o 6 4 2 31.85 -46.98 132.94 o 8 4 2 5355.02 5638.89 206.04 o 10 4 2 462.47 367.95 150.73 o 12 4 2 382.20 166.23 149.09 o 14 4 2 249.17 768.75 296.99 o 16 4 2 27.99 -3.53 205.07 o -9 5 2 212.93 306.02 220.90 o -7 5 2 552.29 389.67 217.45 o -5 5 2 1061.07 1247.36 244.49 o -3 5 2 488.00 759.86 203.33 o -1 5 2 75.24 213.89 170.18 o 1 5 2 601.42 471.34 176.88 o 3 5 2 47.72 104.05 245.15 o 5 5 2 9.76 167.29 200.87 o 7 5 2 4655.93 4460.75 351.74 o 9 5 2 181.38 366.38 242.29 o -22 1 3 134.65 -52.32 273.77 o -20 1 3 1628.63 1559.22 211.64 o -18 1 3 172.93 311.20 150.21 o -16 1 3 14.73 87.76 130.84 o -14 1 3 306.90 230.94 91.04 o -12 1 3 1623.33 1721.03 91.26 o -10 1 3 3263.95 3256.71 157.82 o -8 1 3 5446.09 5692.33 263.77 o -4 1 3 127.34 144.57 38.13 o -2 1 3 53398.79 57560.36 233.20 o 0 1 3 1857.08 2020.23 55.16 o 2 1 3 7465.49 7543.41 67.87 o 4 1 3 1209.55 1262.67 68.18 o 6 1 3 2250.52 2260.52 54.17 o 8 1 3 50.91 74.43 49.16 o 10 1 3 4071.08 4210.38 146.94 o 12 1 3 1635.54 1727.92 89.64 o 14 1 3 2762.54 3000.61 136.21 o 16 1 3 40.79 114.46 148.67 o 18 1 3 1525.77 1727.71 186.70 o 20 1 3 25.88 72.24 206.32 o 22 1 3 64.56 117.42 185.71 o -21 2 3 117.62 387.65 225.74 o -19 2 3 1615.04 1759.85 212.82 o -17 2 3 0.68 58.22 160.12 o -15 2 3 18.35 -45.47 114.26 o -13 2 3 22.07 -129.82 129.82 o -11 2 3 0.27 108.96 93.13 o -9 2 3 8590.01 8428.42 141.69 o -7 2 3 4201.22 4117.07 133.38 o -5 2 3 437.16 425.82 77.07 o -3 2 3 102.70 92.08 57.54 o -1 2 3 324.65 311.30 52.05 o 1 2 3 482.11 452.77 51.02 o 3 2 3 2233.00 2220.28 70.73 o 5 2 3 1077.11 1012.00 63.86 o 7 2 3 178.50 172.01 58.24 o 9 2 3 370.07 415.21 73.74 o 11 2 3 13.31 35.79 87.55 o 13 2 3 895.52 892.36 110.96 o 15 2 3 904.93 985.69 137.20 o 17 2 3 368.06 356.02 142.32 o 19 2 3 463.70 384.66 193.46 o 21 2 3 10.94 23.65 192.19 o -18 3 3 79.00 21.61 205.33 o -16 3 3 55.42 80.27 135.57 o -14 3 3 1040.61 1162.34 165.11 o -12 3 3 801.81 991.19 171.02 o -10 3 3 1218.66 1227.36 127.93 o -8 3 3 42.19 -96.05 99.04 o -6 3 3 6.99 -119.88 119.88 o -4 3 3 1002.40 1003.45 107.84 o -2 3 3 8372.92 7787.13 128.10 o 0 3 3 3109.37 3498.88 98.96 o 2 3 3 294.64 244.44 77.83 o 4 3 3 308.53 273.14 92.40 o 6 3 3 1583.21 1545.14 111.68 o 8 3 3 1272.47 1264.09 119.32 o 10 3 3 58.20 76.44 116.81 o 12 3 3 568.05 488.94 122.99 o 14 3 3 399.71 372.47 143.97 o 16 3 3 5.68 25.29 165.17 o 18 3 3 291.04 423.74 213.09 o -15 4 3 7.94 -177.14 179.69 o -13 4 3 109.60 186.96 183.70 o -11 4 3 407.76 324.75 177.86 o -9 4 3 1183.37 1193.89 159.38 o -7 4 3 5.89 -121.14 140.46 o -5 4 3 267.74 335.97 131.84 o -3 4 3 216.73 73.85 126.94 o -1 4 3 3930.51 4276.84 170.43 o 1 4 3 1799.81 1826.38 146.51 o 3 4 3 49.08 -58.71 107.83 o 5 4 3 207.59 -6.94 170.12 o 7 4 3 1071.53 1187.49 146.93 o 9 4 3 4267.91 4498.52 178.31 o 11 4 3 2260.98 2256.60 154.80 o 13 4 3 666.48 746.61 156.48 o 15 4 3 48.13 -121.44 174.86 o -10 5 3 202.43 327.39 245.37 o -8 5 3 23.69 -142.29 183.50 o -6 5 3 145.20 210.99 210.05 o -4 5 3 824.43 791.73 196.60 o -2 5 3 1654.23 1963.71 253.90 o 0 5 3 76.56 63.96 167.89 o 2 5 3 498.70 413.83 176.60 o 4 5 3 13.99 -85.56 173.13 o 6 5 3 807.49 1012.00 225.76 o 8 5 3 392.27 280.50 324.68 o 10 5 3 971.56 990.90 238.16 o -22 0 4 113.77 -149.54 271.88 o -20 0 4 208.57 205.52 313.47 o -18 0 4 2168.65 1984.71 278.43 o -16 0 4 2744.12 2598.24 205.30 o -14 0 4 3225.11 3098.49 273.76 o -12 0 4 6021.53 5825.15 136.84 o -10 0 4 5683.75 5745.10 157.00 o -8 0 4 16453.83 15771.06 291.22 o -6 0 4 7977.01 7748.61 207.44 o 0 0 4 4877.11 4434.03 101.64 o 2 0 4 47182.16 49823.28 320.69 o 4 0 4 352.08 330.07 47.62 o 6 0 4 4381.71 3999.27 118.64 o 8 0 4 6118.45 5603.93 144.34 o 10 0 4 1171.88 1056.51 111.73 o 12 0 4 15058.31 15559.85 274.45 o 14 0 4 12373.85 12596.08 277.58 o 16 0 4 467.35 808.69 171.38 o 20 0 4 1142.45 1233.44 225.14 o 22 0 4 738.64 402.28 295.12 o -21 1 4 302.69 517.65 309.76 o -19 1 4 1132.51 1314.64 197.22 o -17 1 4 1110.66 1034.38 161.67 o -15 1 4 1157.43 1275.55 130.98 o -13 1 4 25.96 33.75 75.83 o -11 1 4 32.50 89.87 84.26 o -9 1 4 3385.69 3260.93 90.69 o -7 1 4 9.85 17.68 47.58 o -5 1 4 10876.93 10180.45 81.43 o -3 1 4 20860.15 17831.66 523.66 o -1 1 4 73.36 127.53 65.33 o 1 1 4 6896.25 7092.27 70.79 o 3 1 4 71953.87 72200.55 242.03 o 5 1 4 11716.42 11532.70 101.74 o 7 1 4 3546.98 3594.19 63.77 o 9 1 4 863.81 962.66 55.28 o 11 1 4 824.02 800.72 79.89 o 13 1 4 193.70 328.49 103.00 o 15 1 4 3481.85 3820.78 142.65 o 17 1 4 3463.46 3327.45 187.43 o 19 1 4 195.72 199.29 156.98 o 21 1 4 165.45 357.18 233.97 o -20 2 4 443.59 831.71 236.50 o -16 2 4 2295.77 2447.31 189.85 o -14 2 4 409.30 388.93 162.27 o -12 2 4 1795.91 1845.86 126.54 o -10 2 4 5040.68 4829.97 139.59 o -6 2 4 2.05 -77.10 77.10 o -4 2 4 29.42 50.37 49.20 o -2 2 4 290.05 264.78 59.42 o 0 2 4 2664.87 2476.52 160.01 o 2 2 4 909.89 926.37 67.90 o 4 2 4 123.57 98.87 56.59 o 6 2 4 166.75 85.18 56.13 o 10 2 4 2492.75 2430.86 89.52 o 12 2 4 1209.97 1345.65 106.15 o 14 2 4 388.43 356.54 121.46 o 16 2 4 1929.84 1648.10 155.61 o 18 2 4 2266.84 2178.69 172.43 o 20 2 4 59.08 -2.05 217.62 o -19 3 4 1030.63 1395.59 265.36 o -17 3 4 254.53 85.46 189.18 o -15 3 4 2160.56 2228.26 196.91 o -13 3 4 218.03 140.09 156.29 o -11 3 4 592.95 682.50 127.89 o -9 3 4 10934.92 11466.09 216.70 o -7 3 4 1865.24 2040.56 127.41 o -5 3 4 1609.55 1691.60 123.72 o -3 3 4 76.42 190.04 112.61 o -1 3 4 331.19 457.56 88.16 o 1 3 4 1477.47 1454.86 87.25 o 3 3 4 4998.67 4633.36 103.21 o 5 3 4 1749.58 1740.72 107.22 o 7 3 4 687.73 820.39 98.24 o 9 3 4 1240.76 1258.94 126.85 o 11 3 4 11.53 111.82 122.31 o 13 3 4 1363.95 1324.21 146.80 o 15 3 4 2986.70 2651.24 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