#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201168.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_2201168_Fobs loop_ _publ_author_name 'Oloo, Eliud O.' 'Quail, J. Wilson' 'Perj\'esi, P\'al' 'Dimmock, Jonathan R.' _publ_section_title ; 2-(2,4-Dichlorophenylhydroxymethyl)-1-tetralone ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o582 _journal_page_last o583 _journal_volume 58 _journal_year 2002 _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 100.270 _cell_angle_gamma 90.000 _cell_length_a 23.2570 _cell_length_b 8.7150 _cell_length_c 14.6680 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7578 _[local]_cod_data_source_file ob6127IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'E 1825 ABSORPTION CORRECTED' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.85 _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' '-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 4981.97 5080.25 25.68 o 6 0 0 244875.31 227478.22 2240.41 o 8 0 0 143582.52 134655.22 933.48 o 10 0 0 11443.21 12390.33 76.85 o 12 0 0 34706.16 34253.00 328.57 o 14 0 0 60362.79 60024.93 874.99 o 16 0 0 11220.26 11545.42 162.23 o 18 0 0 690.71 663.21 32.32 o 20 0 0 58016.81 55321.09 973.24 o 22 0 0 2317.28 2244.84 83.24 o 24 0 0 60.99 57.62 6.60 o 26 0 0 11648.37 10891.71 100.13 o 28 0 0 6481.63 5872.61 79.46 o 30 0 0 949.04 873.61 15.05 o 1 1 0 5536.00 5386.46 39.97 o 3 1 0 5218.95 5314.27 25.57 o 5 1 0 9.74 30.47 15.49 o 7 1 0 3617.74 3975.71 28.56 o 9 1 0 1637.64 1715.64 21.70 o 11 1 0 2733.68 3054.86 52.56 o 13 1 0 288.92 330.06 6.13 o 15 1 0 1063.33 1206.31 21.66 o 17 1 0 0.11 0.00 9.33 o 19 1 0 407.33 381.50 18.89 o 21 1 0 16.03 18.10 13.03 o 23 1 0 2391.51 2302.68 44.31 o 25 1 0 972.55 939.18 19.78 o 27 1 0 138.04 120.76 8.66 o 29 1 0 612.01 582.85 15.34 o 0 2 0 2267.62 2090.52 26.24 o 2 2 0 805.68 777.79 13.41 o 4 2 0 129.86 132.02 5.32 o 6 2 0 6979.96 6853.95 57.77 o 8 2 0 2311.58 2948.01 96.43 o 10 2 0 1848.59 1918.31 84.75 o 12 2 0 16.66 -9.86 9.86 o 14 2 0 1516.85 1535.93 59.66 o 16 2 0 514.51 520.59 25.09 o 18 2 0 223.95 223.42 12.49 o 20 2 0 577.37 559.00 12.56 o 22 2 0 172.91 161.39 6.66 o 24 2 0 7.15 2.21 18.39 o 26 2 0 517.53 550.83 28.98 o 28 2 0 231.47 267.14 15.61 o 1 3 0 1130.62 1085.55 17.51 o 3 3 0 127.78 148.58 4.70 o 5 3 0 6711.13 6485.48 68.66 o 7 3 0 6625.88 6290.32 57.33 o 9 3 0 0.87 35.54 13.67 o 11 3 0 1248.30 1087.54 22.63 o 13 3 0 5708.69 5416.27 49.81 o 15 3 0 4782.33 4625.45 49.43 o 17 3 0 131.30 116.35 5.68 o 19 3 0 3557.71 3577.21 50.50 o 21 3 0 1387.39 1303.01 28.57 o 23 3 0 587.69 544.21 11.97 o 25 3 0 125.34 124.30 8.14 o 27 3 0 993.75 1038.75 21.82 o 29 3 0 117.60 112.82 10.32 o 0 4 0 15007.83 14984.21 91.88 o 2 4 0 2434.46 2973.40 47.07 o 4 4 0 2508.57 2820.84 58.50 o 6 4 0 266.82 287.23 8.07 o 8 4 0 64.35 51.66 3.47 o 10 4 0 1743.08 1875.26 41.72 o 12 4 0 656.76 721.05 15.06 o 14 4 0 999.72 1038.30 45.55 o 16 4 0 0.65 0.00 11.54 o 18 4 0 2186.43 2119.00 39.74 o 20 4 0 23.51 -8.17 14.01 o 22 4 0 481.49 402.69 11.90 o 24 4 0 96.60 109.28 7.63 o 26 4 0 0.13 1.77 30.83 o 28 4 0 140.61 160.50 10.62 o 1 5 0 4031.02 3896.68 38.92 o 3 5 0 63.41 64.25 4.97 o 5 5 0 2201.96 2219.45 31.66 o 7 5 0 3440.98 3407.88 39.74 o 9 5 0 770.81 786.18 15.88 o 11 5 0 3285.11 3088.20 54.38 o 13 5 0 1925.59 1920.30 36.10 o 15 5 0 1469.68 1385.14 28.67 o 17 5 0 486.10 504.47 10.74 o 19 5 0 1957.53 1976.82 53.26 o 21 5 0 616.90 681.53 13.18 o 23 5 0 62.21 81.47 12.74 o 25 5 0 257.93 255.22 10.33 o 27 5 0 455.71 475.77 17.85 o 0 6 0 9252.60 8834.30 90.13 o 2 6 0 2440.15 2312.84 35.21 o 4 6 0 1646.87 1634.62 31.16 o 6 6 0 469.29 515.07 16.83 o 8 6 0 6262.42 6094.27 89.22 o 10 6 0 147.87 119.00 6.72 o 12 6 0 574.31 614.64 12.04 o 14 6 0 1188.74 1250.91 41.17 o 16 6 0 424.89 432.50 10.16 o 18 6 0 534.06 525.44 20.59 o 20 6 0 1597.03 1572.36 32.25 o 22 6 0 192.45 223.20 9.48 o 24 6 0 769.11 823.05 14.56 o 1 7 0 7548.42 7159.29 68.40 o 3 7 0 74.41 80.58 6.45 o 5 7 0 3112.68 3024.84 55.91 o 7 7 0 19405.98 18507.33 394.44 o 9 7 0 1747.05 1737.94 32.24 o 11 7 0 2835.43 2868.31 46.89 o 13 7 0 10789.36 10539.57 87.82 o 15 7 0 5207.58 5024.61 64.68 o 17 7 0 72.29 42.17 27.73 o 19 7 0 4199.07 4115.68 64.22 o 21 7 0 3657.73 3432.83 66.08 o 23 7 0 1183.70 1143.39 16.72 o 0 8 0 3982.16 3876.36 74.91 o 2 8 0 3701.09 3364.83 61.67 o 4 8 0 986.64 839.61 29.02 o 6 8 0 1051.91 1072.74 22.02 o 8 8 0 2093.90 2100.89 40.00 o 10 8 0 1337.38 1299.26 28.23 o 12 8 0 281.64 267.36 8.76 o 14 8 0 842.97 887.74 41.99 o 16 8 0 1795.51 1805.72 35.44 o 18 8 0 4.28 20.75 22.20 o 20 8 0 410.05 388.78 12.70 o 1 9 0 119.03 110.83 8.03 o 3 9 0 76.36 62.92 15.85 o 5 9 0 0.03 -7.51 22.28 o 7 9 0 19.52 26.71 16.29 o 9 9 0 29.57 -1.55 22.03 o 11 9 0 14.86 23.18 8.05 o 13 9 0 0.98 -5.96 9.37 o 15 9 0 56.29 58.28 9.56 o 17 9 0 5.94 5.30 10.17 o 0 10 0 736.89 729.44 22.39 o 2 10 0 420.58 391.43 11.16 o 4 10 0 271.54 282.59 10.47 o 6 10 0 41.46 17.22 19.49 o 8 10 0 333.06 317.25 13.89 o 10 10 0 3.18 17.00 25.28 o 12 10 0 28.47 31.79 10.69 o 14 10 0 64.37 49.45 11.53 o 1 11 0 431.21 456.78 13.90 o 3 11 0 0.52 3.97 11.00 o 5 11 0 282.92 370.02 13.27 o 7 11 0 31.62 41.73 11.39 o -29 1 1 0.07 25.61 12.11 o -27 1 1 40.43 31.79 10.93 o -25 1 1 0.44 -29.22 29.22 o -23 1 1 1891.57 1720.06 48.31 o -21 1 1 2260.96 2280.16 58.24 o -19 1 1 1027.18 994.15 30.40 o -17 1 1 158.39 160.28 6.97 o -15 1 1 44.36 95.15 5.37 o -13 1 1 641.55 670.05 19.57 o -11 1 1 711.99 659.90 17.56 o -9 1 1 237.70 275.53 8.56 o -7 1 1 1745.79 1567.06 26.33 o -5 1 1 443.99 405.34 12.92 o -3 1 1 21106.28 20515.94 66.16 o -1 1 1 0.28 8.83 1.57 o 1 1 1 13270.78 13153.99 48.11 o 3 1 1 12173.02 12445.96 54.77 o 5 1 1 20260.66 20618.38 81.90 o 7 1 1 5277.66 5899.54 50.12 o 9 1 1 5756.46 6740.92 60.04 o 11 1 1 11351.10 13002.31 90.99 o 13 1 1 1580.20 1834.20 39.22 o 15 1 1 740.55 926.59 25.54 o 17 1 1 547.33 542.89 14.45 o 19 1 1 1791.77 1975.27 51.81 o 21 1 1 1124.12 1144.72 34.77 o 23 1 1 34.07 16.12 9.09 o 25 1 1 432.29 379.95 13.10 o 27 1 1 298.42 259.63 13.53 o 29 1 1 562.47 578.43 18.65 o -28 2 1 499.28 496.08 16.05 o -26 2 1 1156.16 1175.85 31.31 o -24 2 1 535.23 499.39 15.46 o -22 2 1 430.70 361.63 13.60 o -20 2 1 3013.67 3027.49 65.03 o -18 2 1 4328.21 4219.23 70.50 o -16 2 1 1045.85 1080.47 31.59 o -14 2 1 6905.85 6704.27 75.77 o -12 2 1 2167.52 2140.41 40.87 o -10 2 1 1583.54 1587.15 32.90 o -8 2 1 5.62 23.40 3.58 o -6 2 1 1750.93 1777.02 28.84 o -4 2 1 11370.20 11590.46 64.67 o -2 2 1 13702.97 13349.59 64.97 o 0 2 1 6387.96 6236.45 43.20 o 2 2 1 8024.04 7991.83 50.86 o 4 2 1 18.19 34.66 3.24 o 6 2 1 29415.94 28603.59 112.73 o 8 2 1 23852.86 23637.48 111.96 o 10 2 1 374.89 347.72 10.46 o 12 2 1 2093.24 2024.51 40.62 o 14 2 1 5978.79 5963.79 74.06 o 16 2 1 7079.89 7153.99 86.25 o 18 2 1 62.31 74.40 7.53 o 20 2 1 2144.94 2190.75 56.81 o 22 2 1 1976.52 2082.35 59.87 o 24 2 1 157.26 158.52 10.83 o 26 2 1 328.41 368.47 13.81 o 28 2 1 906.13 1031.68 22.21 o -29 3 1 0.12 9.05 12.84 o -27 3 1 71.36 75.95 12.18 o -25 3 1 79.66 70.43 11.14 o -23 3 1 98.70 64.69 9.65 o -21 3 1 1.63 0.00 23.04 o -19 3 1 10.46 12.58 7.20 o -17 3 1 66.24 57.18 7.40 o -15 3 1 30.95 51.00 6.36 o -13 3 1 44.82 84.78 5.67 o -11 3 1 3652.11 3957.17 56.42 o -9 3 1 22.11 23.84 4.07 o -7 3 1 514.99 569.60 19.37 o -5 3 1 3462.49 3550.94 43.12 o -3 3 1 4704.12 5009.82 49.32 o -1 3 1 1246.41 1283.36 26.06 o 1 3 1 2091.19 2272.66 33.22 o 3 3 1 7661.23 7973.06 62.36 o 5 3 1 1840.48 1764.21 32.78 o 7 3 1 1763.41 1995.36 36.46 o 9 3 1 3693.02 4297.38 55.82 o 11 3 1 432.13 351.25 9.78 o 13 3 1 452.11 451.04 12.56 o 15 3 1 239.19 270.89 8.26 o 17 3 1 41.32 34.00 7.67 o 19 3 1 225.95 198.92 9.27 o 21 3 1 157.13 144.17 9.61 o 23 3 1 213.10 183.02 10.75 o 25 3 1 0.81 -17.66 28.90 o 27 3 1 6.86 17.44 12.12 o -28 4 1 41.79 44.38 13.69 o -26 4 1 47.37 -15.23 33.86 o -24 4 1 349.35 363.17 13.43 o -22 4 1 407.54 393.86 12.21 o -20 4 1 316.79 320.12 11.11 o -18 4 1 125.94 80.14 8.18 o -16 4 1 188.65 190.97 8.58 o -14 4 1 696.51 691.91 20.48 o -12 4 1 16.86 9.71 18.58 o -10 4 1 10.33 7.29 17.19 o -8 4 1 3817.02 3807.70 54.23 o -6 4 1 457.70 484.60 14.71 o -4 4 1 181.40 246.61 7.21 o -2 4 1 6233.41 6497.62 62.53 o 0 4 1 679.84 631.64 17.41 o 2 4 1 820.09 912.24 23.08 o 4 4 1 898.36 764.98 22.03 o 6 4 1 80.50 58.73 4.62 o 8 4 1 171.51 157.41 5.78 o 10 4 1 409.71 398.72 11.90 o 12 4 1 1019.78 955.51 30.20 o 14 4 1 40.19 9.49 6.93 o 16 4 1 302.60 294.29 9.42 o 18 4 1 2699.08 2547.30 61.36 o 20 4 1 2.43 -9.05 26.05 o 22 4 1 65.18 30.03 28.14 o 24 4 1 422.78 433.16 14.59 o 26 4 1 93.99 87.87 12.92 o -27 5 1 1778.11 1738.16 27.13 o -25 5 1 690.88 748.87 23.48 o -23 5 1 175.68 179.49 12.41 o -21 5 1 7715.76 7349.15 112.84 o -19 5 1 738.24 844.24 28.34 o -17 5 1 61.76 55.64 8.45 o -15 5 1 2115.26 2024.73 54.82 o -13 5 1 8316.82 8086.32 95.67 o -11 5 1 3454.09 3492.00 61.34 o -9 5 1 1026.72 1003.42 31.27 o -7 5 1 26866.57 26652.82 150.68 o -5 5 1 14293.97 14342.42 106.83 o -3 5 1 691.51 629.87 18.00 o -1 5 1 23128.85 24504.68 135.18 o 1 5 1 8314.67 7919.41 77.80 o 3 5 1 4020.31 4153.66 58.58 o 5 5 1 911.19 1060.60 29.38 o 7 5 1 6851.35 6560.10 77.86 o 9 5 1 2641.26 2631.86 53.29 o 11 5 1 488.45 474.89 15.29 o 13 5 1 12526.08 12226.51 119.26 o 15 5 1 4291.10 3956.28 74.02 o 17 5 1 844.54 775.58 23.35 o 19 5 1 4110.71 3862.01 81.51 o 21 5 1 2106.58 2205.54 57.48 o 23 5 1 563.03 576.44 15.72 o 25 5 1 880.22 831.22 20.65 o -26 6 1 64.10 69.10 15.07 o -24 6 1 43.37 23.84 22.15 o -22 6 1 36.36 -22.30 33.05 o -20 6 1 45.68 52.99 10.65 o -18 6 1 313.35 321.89 12.32 o -16 6 1 1724.85 1739.04 47.22 o -14 6 1 334.48 309.75 10.79 o -12 6 1 16.76 9.49 25.13 o -10 6 1 981.13 945.36 30.42 o -8 6 1 4059.79 4009.05 66.91 o -6 6 1 3029.91 3104.54 58.44 o -4 6 1 11.06 15.68 21.55 o -2 6 1 694.22 631.86 16.33 o 0 6 1 2009.54 1883.43 47.20 o 2 6 1 474.55 465.61 13.47 o 4 6 1 1483.58 1443.43 36.55 o 6 6 1 423.30 413.95 13.34 o 8 6 1 19.91 -19.43 24.38 o 10 6 1 2029.37 1995.36 51.49 o 12 6 1 5191.90 4978.25 80.41 o 14 6 1 755.59 726.57 22.70 o 16 6 1 67.73 80.58 9.55 o 18 6 1 3435.17 3399.93 77.90 o 20 6 1 988.07 1000.99 25.80 o 22 6 1 69.22 85.22 12.00 o 24 6 1 705.39 716.41 20.05 o -23 7 1 262.56 239.10 16.09 o -21 7 1 1053.48 1080.91 30.96 o -19 7 1 3745.96 3686.94 86.03 o -17 7 1 1461.98 1371.01 43.09 o -15 7 1 437.61 401.15 13.10 o -13 7 1 635.20 654.82 17.41 o -11 7 1 10811.10 10458.33 119.83 o -9 7 1 333.39 332.49 10.69 o -7 7 1 4605.90 4549.73 75.86 o -5 7 1 8494.19 8079.25 98.70 o -3 7 1 822.84 820.84 26.33 o -1 7 1 1210.93 1128.60 30.69 o 1 7 1 4604.08 4362.95 74.16 o 3 7 1 1924.04 1974.83 53.71 o 5 7 1 210.15 234.90 10.18 o 7 7 1 25.91 26.05 8.87 o 9 7 1 10602.60 9972.40 115.43 o 11 7 1 207.26 200.02 10.34 o 13 7 1 777.22 732.75 21.91 o 15 7 1 2199.48 2145.49 55.69 o 17 7 1 74.11 83.89 10.80 o 19 7 1 583.81 598.52 16.82 o 21 7 1 214.41 204.00 14.16 o 23 7 1 7.45 10.60 14.59 o -20 8 1 1747.81 1846.12 27.38 o -18 8 1 600.48 565.63 16.45 o -16 8 1 76.95 82.35 11.93 o -14 8 1 1591.67 1643.01 42.24 o -12 8 1 1606.14 1678.11 45.19 o -10 8 1 150.88 155.65 10.66 o -8 8 1 134.37 145.71 10.79 o -6 8 1 3046.55 2974.50 67.95 o -4 8 1 840.77 767.63 21.87 o -2 8 1 2059.80 1781.87 47.09 o 0 8 1 2316.08 2326.08 60.96 o 2 8 1 48.66 109.50 9.84 o 4 8 1 92.91 54.75 9.96 o 6 8 1 2824.92 2798.54 66.57 o 8 8 1 1523.45 1532.84 41.47 o 10 8 1 202.94 178.83 11.62 o 12 8 1 113.65 114.36 11.00 o 14 8 1 2206.44 2208.19 60.17 o 16 8 1 371.59 369.36 14.85 o 18 8 1 77.63 86.32 12.74 o 20 8 1 56.42 69.32 14.81 o -19 9 1 33.46 39.52 14.76 o -17 9 1 163.78 185.23 16.11 o -15 9 1 281.48 257.42 14.55 o -13 9 1 37.70 7.51 12.24 o -11 9 1 136.51 150.35 12.23 o -9 9 1 9.28 5.74 32.71 o -7 9 1 60.63 76.61 11.14 o -5 9 1 24.61 28.48 11.04 o -3 9 1 663.13 691.69 19.68 o -1 9 1 1142.54 1007.17 31.71 o 1 9 1 694.73 568.27 18.86 o 3 9 1 644.28 666.96 20.07 o 5 9 1 733.16 735.18 21.43 o 7 9 1 278.65 273.54 12.89 o 9 9 1 169.89 188.32 12.11 o 11 9 1 995.75 972.95 31.92 o 13 9 1 0.05 38.64 32.51 o 15 9 1 15.53 9.93 12.34 o 17 9 1 241.36 262.50 16.87 o -14 10 1 2472.78 2604.04 32.78 o -12 10 1 2396.01 2526.55 31.72 o -10 10 1 22.62 3.31 39.64 o -8 10 1 393.29 367.81 16.10 o -6 10 1 4418.96 4550.39 97.61 o -4 10 1 576.28 568.94 17.15 o -2 10 1 1285.28 1164.15 38.25 o 0 10 1 4863.17 4731.20 97.39 o 2 10 1 1101.53 1030.58 32.33 o 4 10 1 70.13 45.70 13.52 o 6 10 1 4336.47 4313.50 96.14 o 8 10 1 4533.07 4602.05 99.75 o 10 10 1 22.60 67.12 13.79 o 12 10 1 835.96 811.35 22.35 o 14 10 1 3887.84 4072.63 39.63 o -7 11 1 1015.10 992.38 24.13 o -5 11 1 1146.66 1133.90 24.67 o -3 11 1 9.28 26.05 15.60 o -1 11 1 877.65 912.46 22.70 o 1 11 1 1598.25 1532.62 26.78 o 3 11 1 60.22 34.00 16.53 o 5 11 1 166.10 195.83 16.87 o 7 11 1 1871.42 2004.41 29.94 o -30 0 2 121.79 124.96 14.47 o -28 0 2 2281.16 2302.24 62.89 o -26 0 2 942.70 976.71 31.91 o -24 0 2 86.15 61.82 9.59 o -22 0 2 6390.25 6171.32 94.49 o -20 0 2 7.33 21.64 7.13 o -18 0 2 8697.27 8052.76 92.75 o -16 0 2 4417.55 4421.68 64.61 o -14 0 2 10649.76 10644.44 90.57 o -12 0 2 11285.82 10425.21 81.90 o -10 0 2 3181.72 2990.62 40.71 o -8 0 2 31140.64 30955.50 113.61 o -6 0 2 64030.57 60298.91 139.28 o -4 0 2 24110.90 24089.85 75.60 o -2 0 2 4622.11 4599.40 28.88 o 0 0 2 46.63 54.97 1.72 o 2 0 2 24199.60 23852.73 70.03 o 4 0 2 13743.78 14213.93 63.99 o 6 0 2 50711.80 50017.64 136.66 o 8 0 2 16441.09 15726.90 86.88 o 10 0 2 2380.03 2906.06 42.54 o 12 0 2 23354.29 24848.87 132.27 o 14 0 2 43709.25 43142.93 189.32 o 16 0 2 2050.29 1944.58 46.53 o 18 0 2 717.03 799.43 24.09 o 20 0 2 15862.35 15735.95 142.65 o 22 0 2 5737.17 5539.68 92.94 o 24 0 2 185.82 191.85 11.15 o 26 0 2 6193.61 5816.09 107.33 o 28 0 2 8051.11 7943.48 50.87 o -29 1 2 67.26 55.41 13.10 o -27 1 2 60.05 70.87 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