#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203694.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_2203694_Fobs loop_ _publ_author_name 'Ettahiri, Abdelhak' 'Abboudi, Mostafa' 'Merle, Daphne' 'Perrin, Monique' 'Thozet, Alain' _publ_section_title ; 4-(2-Phenylisopropyl)phenol ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o954 _journal_page_last o955 _journal_volume 60 _journal_year 2004 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 30.9887 _cell_length_b 30.9887 _cell_length_c 6.4998 _exptl_crystal_F_000 2052.00 _reflns_d_resolution_high 0.7608 _[local]_cod_data_source_file ac6084Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cum.ins in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 438.46 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 5 0 3497.75 3158.28 33.25 o -1 5 0 11475.23 10960.04 106.69 o -3 6 0 12466.43 11542.99 112.88 o 0 6 0 36051.16 33816.41 320.85 o -5 7 0 79088.93 73937.01 813.34 o -2 7 0 47957.24 46121.72 492.49 o -7 8 0 18775.18 18047.43 186.33 o -4 8 0 90209.91 85900.59 919.26 o -1 8 0 275.70 310.80 11.60 o -6 9 0 34670.66 32669.84 323.17 o -3 9 0 2199.54 1943.68 27.83 o 0 9 0 15383.25 15332.16 153.08 o -8 10 0 3906.22 3871.89 44.84 o -5 10 0 3892.29 3694.84 42.52 o -2 10 0 143.25 97.42 11.60 o -10 11 0 5981.34 5832.57 73.45 o -7 11 0 695.24 806.39 20.87 o -4 11 0 4714.55 4675.18 58.76 o -1 11 0 2968.36 2911.65 51.80 o -9 12 0 904.98 920.81 23.19 o -6 12 0 8989.54 8833.91 102.05 o -3 12 0 515.07 542.74 17.01 o 0 12 0 11478.67 11240.70 130.66 o -11 13 0 124.67 98.96 13.92 o -8 13 0 2401.78 2391.32 40.20 o -5 13 0 8960.82 9222.80 116.74 o -2 13 0 3.70 21.65 13.14 o -13 14 0 1201.18 1062.30 24.74 o -10 14 0 894.58 986.53 26.29 o -7 14 0 15322.45 16314.82 187.87 o -4 14 0 17584.26 19507.89 199.47 o -1 14 0 13659.25 15877.22 169.32 o -12 15 0 5343.81 5562.75 66.49 o -9 15 0 20586.33 21753.86 213.39 o -6 15 0 54.56 108.24 15.46 o -3 15 0 11535.79 12304.54 136.85 o 0 15 0 0.13 -2.32 15.46 o -14 16 0 152.20 174.73 17.01 o -11 16 0 6249.66 6501.34 78.09 o -8 16 0 1090.17 882.15 24.74 o -5 16 0 1625.56 1399.39 28.61 o -2 16 0 1619.05 1461.24 30.93 o -16 17 0 2272.90 2361.17 39.43 o -13 17 0 1986.31 1986.97 36.34 o -10 17 0 324.54 269.83 18.56 o -7 17 0 4726.51 4827.49 67.26 o -4 17 0 10857.00 12165.37 126.80 o -1 17 0 72.81 36.34 17.78 o -15 18 0 2283.89 2228.19 37.11 o -12 18 0 8129.54 8741.13 105.92 o -9 18 0 5.66 41.75 15.46 o -6 18 0 1997.29 2038.00 38.66 o -3 18 0 7730.47 8209.21 98.19 o 0 18 0 684.19 687.32 23.97 o -17 19 0 3115.79 3009.84 51.03 o -14 19 0 3878.81 3623.71 50.25 o -11 19 0 533.77 552.02 22.42 o -8 19 0 7384.73 7473.18 90.46 o -5 19 0 1213.61 1312.02 29.38 o -2 19 0 3440.31 3357.75 52.57 o -19 20 0 227.04 224.98 27.06 o -16 20 0 2427.99 2668.88 44.07 o -13 20 0 4386.10 4830.58 61.85 o -10 20 0 724.41 665.67 26.29 o -7 20 0 4618.19 4539.88 62.62 o -4 20 0 5236.39 5544.97 74.99 o -1 20 0 301.99 303.07 26.29 o -18 21 0 2694.91 2678.93 47.93 o -15 21 0 11262.23 11868.49 129.11 o -12 21 0 181.43 208.75 21.65 o -9 21 0 1559.12 1594.22 36.34 o -6 21 0 361.49 331.68 21.65 o -3 21 0 16.55 -24.74 24.74 o 0 21 0 139.93 150.76 23.19 o -20 22 0 1648.02 1689.31 42.52 o -17 22 0 297.16 339.41 26.29 o -14 22 0 457.64 429.09 25.51 o -11 22 0 346.09 350.23 23.97 o -8 22 0 2517.11 2597.75 43.30 o -5 22 0 137.53 140.71 26.29 o -2 22 0 124.54 89.68 27.06 o -22 23 0 4611.34 4965.88 77.31 o -19 23 0 5836.91 5999.57 78.09 o -16 23 0 2021.06 2064.29 43.30 o -13 23 0 1858.65 2070.47 43.30 o -10 23 0 1603.34 1413.30 37.11 o -7 23 0 821.65 841.18 33.25 o -4 23 0 26.79 33.25 26.29 o -1 23 0 281.98 313.12 31.70 o -21 24 0 233.39 289.93 30.93 o -18 24 0 2660.99 2785.63 52.57 o -15 24 0 1528.98 1569.48 38.66 o -12 24 0 0.70 20.87 22.42 o -9 24 0 123.39 97.42 21.65 o -6 24 0 2492.41 2776.35 54.12 o -3 24 0 3346.88 3448.21 57.99 o 0 24 0 249.40 323.95 37.88 o -23 25 0 66.38 68.04 34.02 o -20 25 0 754.17 729.84 35.56 o -17 25 0 241.54 244.31 27.83 o -14 25 0 5615.77 5732.84 80.41 o -11 25 0 1279.02 1158.94 41.75 o -8 25 0 402.77 429.87 27.06 o -5 25 0 313.23 235.81 34.79 o -2 25 0 1400.74 1271.82 44.07 o -25 26 0 318.60 344.82 38.66 o -22 26 0 233.11 230.40 33.25 o -19 26 0 3319.93 3344.61 61.08 o -16 26 0 58.25 35.56 20.87 o -13 26 0 3847.14 3946.88 61.08 o -10 26 0 78.30 61.08 25.51 o -7 26 0 897.35 869.01 42.52 o -4 26 0 2450.84 2029.49 55.67 o -1 26 0 2.11 -13.14 37.11 o -24 27 0 25.89 7.73 35.56 o -21 27 0 814.62 803.29 40.98 o -18 27 0 1201.57 1241.66 44.84 o -15 27 0 197.55 210.29 27.06 o -12 27 0 72.36 37.88 23.97 o -9 27 0 99.62 122.93 28.61 o -6 27 0 975.01 940.14 43.30 o -3 27 0 82.62 124.48 35.56 o 0 27 0 43.14 51.80 44.84 o -26 28 0 731.45 716.70 51.03 o -23 28 0 829.88 798.65 37.88 o -20 28 0 1175.77 1141.16 39.43 o -17 28 0 6055.67 6365.27 82.73 o -14 28 0 4.68 0.00 30.15 o -11 28 0 1792.19 1668.44 45.62 o -8 28 0 813.83 782.42 45.62 o -5 28 0 333.10 270.60 37.11 o -2 28 0 328.26 334.00 45.62 o -28 29 0 7.08 64.94 43.30 o -25 29 0 1142.56 1107.91 57.99 o -22 29 0 120.93 132.21 26.29 o -19 29 0 438.35 477.80 33.25 o -16 29 0 665.90 739.12 37.88 o -13 29 0 85.60 55.67 31.70 o -10 29 0 493.22 432.96 30.93 o -7 29 0 897.14 1090.90 48.71 o -4 29 0 207.22 116.74 41.75 o -1 29 0 80.21 45.62 44.84 o -27 30 0 329.35 378.84 50.25 o -24 30 0 1210.29 1261.77 51.03 o -21 30 0 1492.61 1461.24 44.84 o -18 30 0 398.21 444.56 30.93 o -15 30 0 1706.12 1823.07 43.30 o -12 30 0 26.45 79.63 33.25 o -9 30 0 839.19 899.94 48.71 o -6 30 0 1010.10 967.97 54.89 o -3 30 0 353.29 398.94 54.89 o 0 30 0 114.31 46.39 81.95 o -29 31 0 12.57 -95.87 95.87 o -26 31 0 112.67 93.55 44.84 o -23 31 0 216.80 240.45 35.56 o -20 31 0 422.12 480.89 39.43 o -17 31 0 57.27 68.04 28.61 o -14 31 0 1.78 38.66 34.02 o -11 31 0 1457.86 1294.24 57.99 o -8 31 0 258.81 243.54 51.03 o -5 31 0 701.15 546.61 56.44 o -2 31 0 156.82 29.38 82.73 o -31 32 0 10.89 -32.47 101.28 o -28 32 0 591.60 486.31 74.99 o -25 32 0 88.51 126.02 51.80 o -22 32 0 743.01 745.31 41.75 o -19 32 0 2985.44 3077.87 76.54 o -16 32 0 43.25 23.97 36.34 o -13 32 0 51.08 13.92 35.56 o -10 32 0 3715.34 3602.84 92.78 o -7 32 0 64.16 95.10 54.89 o -4 32 0 0.35 -89.68 89.68 o -1 32 0 59.34 -50.25 93.55 o -30 33 0 80.47 52.57 84.27 o -27 33 0 1010.79 1000.44 87.36 o -24 33 0 1779.08 1888.78 77.31 o -21 33 0 1263.07 1306.61 54.89 o -18 33 0 59.34 30.15 34.02 o -15 33 0 1229.09 1153.53 54.89 o -12 33 0 9.41 23.97 43.30 o -9 33 0 45.77 40.98 53.35 o -6 33 0 221.86 310.03 78.09 o -3 33 0 46.22 129.89 87.36 o 0 33 0 298.87 235.03 102.05 o -32 34 0 190.82 261.32 116.74 o -29 34 0 119.24 256.68 109.79 o -26 34 0 217.80 327.81 96.64 o -23 34 0 739.33 761.54 56.44 o -20 34 0 928.13 964.11 57.21 o -17 34 0 207.62 81.95 47.16 o -14 34 0 303.15 364.15 49.48 o -11 34 0 215.34 315.44 64.94 o -8 34 0 113.11 39.43 86.59 o -5 34 0 329.08 288.38 105.92 o -2 34 0 103.88 197.92 123.70 o -34 35 0 0.62 -46.39 131.43 o -31 35 0 536.75 456.15 103.60 o -28 35 0 494.19 671.09 98.96 o -25 35 0 25.04 23.97 84.27 o -22 35 0 2.45 -36.34 62.62 o -19 35 0 659.70 724.43 90.46 o -16 35 0 190.08 218.80 52.57 o -13 35 0 6.22 70.36 50.25 o -10 35 0 181.91 194.83 88.14 o -7 35 0 96.05 89.68 108.24 o -4 35 0 7.70 -99.74 99.74 o -1 35 0 78.51 31.70 114.42 o -33 36 0 18.19 -98.19 115.20 o -30 36 0 20.35 184.01 113.65 o -27 36 0 397.04 330.90 106.69 o -24 36 0 648.62 701.24 87.36 o -21 36 0 524.10 527.28 93.55 o -18 36 0 32.75 56.44 81.18 o -15 36 0 81.58 78.86 81.18 o -12 36 0 172.79 194.06 78.86 o -9 36 0 19.24 40.20 98.96 o -6 36 0 516.14 577.54 114.42 o -3 36 0 65.82 2.32 146.90 o -32 37 0 1.07 -3.09 137.62 o -29 37 0 327.08 449.19 117.52 o -26 37 0 602.33 419.04 137.62 o -23 37 0 11.23 68.04 96.64 o -20 37 0 394.65 340.18 95.10 o -17 37 0 654.90 548.93 89.68 o -14 37 0 133.97 120.61 109.79 o -11 37 0 320.57 347.91 113.65 o -8 37 0 1165.74 1186.77 138.39 o -5 37 0 810.25 725.98 139.17 o -31 38 0 753.97 794.02 113.65 o -28 38 0 126.21 91.23 102.83 o -25 38 0 3.02 -30.15 109.01 o -22 38 0 56.79 -59.53 123.70 o -19 38 0 68.19 134.53 92.00 o -16 38 0 130.85 -74.99 135.30 o -13 38 0 1.41 0.00 142.26 o -10 38 0 364.69 327.04 108.24 o -7 38 0 789.81 780.10 112.88 o -27 39 0 70.57 143.80 136.07 o -24 39 0 0.45 -89.68 123.70 o -21 39 0 287.26 256.68 101.28 o -18 39 0 866.44 819.53 141.48 o -15 39 0 18.52 37.11 135.30 o -12 39 0 234.18 244.31 124.48 o -26 40 0 31.40 52.57 111.33 o -23 40 0 24.36 -105.92 133.75 o -20 40 0 206.06 237.35 143.03 o -17 40 0 36.76 156.17 135.30 o -14 40 0 151.40 332.45 124.48 o -3 2 1 75559.30 65720.06 731.39 o 0 2 1 1724.16 1360.73 23.97 o -5 3 1 192246.20 178684.42 1937.49 o -2 3 1 46354.13 40882.91 456.93 o 1 3 1 105793.08 98928.02 1141.16 o -7 4 1 46920.22 44053.57 414.40 o -4 4 1 16286.74 15724.91 150.76 o -1 4 1 976.13 939.37 13.92 o 2 4 1 2975.05 2682.80 30.93 o -9 5 1 29735.95 28860.58 276.01 o -6 5 1 15311.20 14418.30 145.35 o -3 5 1 3185.28 2988.19 30.93 o 0 5 1 622.43 630.88 12.37 o 3 5 1 7169.67 6891.00 77.31 o -11 6 1 97834.94 99367.93 997.35 o -8 6 1 11667.71 11367.49 109.01 o -5 6 1 78758.80 74602.68 732.16 o -2 6 1 1095.47 1013.59 17.78 o 1 6 1 13557.21 12643.95 126.02 o 4 6 1 28541.34 28135.37 280.65 o -13 7 1 19007.42 20476.64 210.29 o -10 7 1 7051.62 6591.03 74.22 o -7 7 1 29287.68 28351.85 274.46 o -4 7 1 4890.66 4659.72 52.57 o -1 7 1 2018.67 1835.44 27.83 o 2 7 1 23.62 47.93 13.14 o 5 7 1 12162.49 12453.75 139.17 o -15 8 1 52527.35 54569.83 540.43 o -12 8 1 5682.79 5978.70 68.81 o -9 8 1 2808.95 2654.97 34.79 o -6 8 1 1511.92 1462.78 20.87 o -3 8 1 11064.18 11096.89 117.52 o 0 8 1 11650.57 11519.80 117.52 o 3 8 1 143.88 142.26 15.46 o 6 8 1 4587.04 4225.99 57.99 o -17 9 1 14165.03 14013.95 139.17 o -14 9 1 24.25 26.29 13.14 o -11 9 1 10076.74 9709.10 100.51 o -8 9 1 5897.51 5533.37 62.62 o -5 9 1 9267.88 8889.57 93.55 o -2 9 1 1824.33 1710.19 28.61 o 1 9 1 789.12 759.22 23.19 o 4 9 1 4820.06 4393.76 60.30 o 7 9 1 9357.59 9252.95 102.05 o -19 10 1 38.87 -16.24 16.24 o -16 10 1 54.46 -17.01 17.01 o -13 10 1 0.20 14.69 13.14 o -10 10 1 14325.19 15079.34 157.72 o -7 10 1 135.91 129.11 13.92 o -4 10 1 1133.71 1080.85 21.65 o -1 10 1 5097.98 5125.15 65.72 o 2 10 1 597.54 630.88 20.87 o 5 10 1 112.64 109.01 15.46 o 8 10 1 15661.66 15704.81 162.36 o -21 11 1 178.92 218.03 20.87 o -18 11 1 1072.53 1213.83 30.15 o -15 11 1 3052.28 3308.27 47.93 o -12 11 1 2282.30 2072.79 34.02 o -9 11 1 1518.32 1305.83 25.51 o -6 11 1 36.76 28.61 11.60 o -3 11 1 4646.53 4526.74 67.26 o 0 11 1 263.22 194.83 17.01 o 3 11 1 4078.37 3891.99 57.21 o 6 11 1 2659.09 2428.44 45.62 o 9 11 1 9663.66 10385.60 120.61 o -23 12 1 1215.89 1232.39 34.79 o -20 12 1 450.51 377.29 26.29 o -17 12 1 97.05 85.82 17.01 o -14 12 1 14712.65 15754.29 173.96 o -11 12 1 5783.84 6357.54 76.54 o -8 12 1 4255.39 4133.21 54.89 o -5 12 1 282.63 169.32 13.92 o -2 12 1 1560.05 1643.70 32.47 o 1 12 1 285.91 241.99 16.24 o 4 12 1 16.23 19.33 14.69 o 7 12 1 9111.47 9208.11 115.97 o 10 12 1 30.83 10.05 13.14 o -25 13 1 5.07 27.83 18.56 o -22 13 1 311.58 340.18 26.29 o -19 13 1 4.76 6.96 20.10 o -16 13 1 295.31 392.76 21.65 o -13 13 1 34666.14 37598.62 368.79 o -10 13 1 1800.15 1633.65 30.93 o -7 13 1 237.62 282.97 15.46 o -4 13 1 4318.17 4629.57 62.62 o -1 13 1 30138.52 30914.81 337.09 o 2 13 1 1729.37 1641.38 34.02 o 5 13 1 368.84 415.95 17.78 o 8 13 1 2427.80 2493.38 42.52 o 11 13 1 9159.10 9619.42 109.01 o -27 14 1 54.82 58.76 19.33 o -24 14 1 222.74 226.53 23.19 o -21 14 1 122.53 132.98 23.19 o -18 14 1 430.13 405.13 24.74 o -15 14 1 4158.41 4239.90 57.99 o -12 14 1 1875.29 1756.58 32.47 o -9 14 1 104.36 120.61 14.69 o -6 14 1 13777.63 13718.61 172.41 o -3 14 1 86.72 109.01 15.46 o 0 14 1 318.23 266.73 17.01 o 3 14 1 78.91 10.05 18.56 o 6 14 1 3303.74 3626.03 55.67 o 9 14 1 61.46 57.99 23.19 o 12 14 1 8780.25 9223.57 110.56 o -29 15 1 0.06 -2.32 36.34 o -26 15 1 202.37 143.03 24.74 o -23 15 1 1266.82 1119.51 35.56 o -20 15 1 1132.76 1114.10 35.56 o -17 15 1 0.50 -19.33 19.33 o -14 15 1 2070.88 2111.45 37.11 o -11 15 1 364.69 524.96 21.65 o -8 15 1 4012.77 4203.57 61.08 o -5 15 1 2033.23 2163.25 37.11 o -2 15 1 4.80 -10.82 12.37 o 1 15 1 697.33 640.93 26.29 o 4 15 1 246.87 240.45 20.87 o 7 15 1 3795.75 3766.74 56.44 o 10 15 1 27.99 40.20 28.61 o 13 15 1 1280.29 1264.09 49.48 o -31 16 1 1578.59 1516.13 55.67 o -28 16 1 785.82 848.14 37.88 o -25 16 1 78.10 53.35 30.93 o -22 16 1 235.81 280.65 24.74 o -19 16 1 421.84 436.05 23.19 o -16 16 1 53.10 81.95 20.87 o -13 16 1 2383.18 2352.67 40.20 o -10 16 1 1344.37 1325.16 28.61 o -7 16 1 327.14 366.47 17.01 o -4 16 1 1964.62 1981.56 34.02 o -1 16 1 123.46 115.20 18.56 o 2 16 1 439.64 256.68 22.42 o 5 16 1 184.72 202.56 26.29 o 8 16 1 124.49 131.43 23.19 o 11 16 1 186.94 192.51 34.79 o 14 16 1 2565.04 2610.12 58.76 o -33 17 1 609.43 616.19 59.53 o -30 17 1 4251.66 4317.99 74.22 o -27 17 1 49.10 51.03 37.11 o -24 17 1 1137.66 919.26 34.02 o -21 17 1 15.48 20.87 23.19 o -18 17 1 39.44 81.18 22.42 o -15 17 1 58.53 81.18 20.10 o -12 17 1 2576.41 2818.87 45.62 o -9 17 1 492.72 514.14 20.10 o -6 17 1 5499.44 6007.30 73.45 o -3 17 1 59.70 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