#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219680.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_2219680_Fobs loop_ _publ_author_name 'Tong, Sok Teng' 'Barker, David' 'Choi, Ka Wai' 'Boyd, Peter D. W.' 'Brimble, Margaret A.' _publ_section_title ; (+-)-N-(3-Hydroxy-1,2-diphenylpropyl)-4-methylbenzenesulfonamide ; _journal_coeditor_code PV2094 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1990 _journal_volume 64 _journal_year 2008 _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 91.028 _cell_angle_gamma 90.000 _cell_length_a 39.4702 _cell_length_b 5.4270 _cell_length_c 17.4287 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.7562 _[local]_cod_data_source_file pv2094Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' H551_0m in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 393.59 _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 2 0 0 219.58 110.40 11.39 o 4 0 0 18571.89 18745.58 642.20 o 6 0 0 650.22 712.16 39.07 o 8 0 0 4086.74 3897.69 142.77 o 10 0 0 59162.95 58548.37 2827.91 o 12 0 0 28485.96 28916.56 1407.87 o 14 0 0 536.03 464.86 32.90 o 16 0 0 3266.30 3073.55 93.06 o 18 0 0 49.73 118.03 15.79 o 20 0 0 0.93 -12.03 12.03 o 22 0 0 3335.26 3375.46 120.37 o 24 0 0 2604.82 3146.00 116.54 o 26 0 0 98.05 143.72 15.80 o 28 0 0 362.80 456.15 38.02 o 30 0 0 323.38 378.15 30.47 o 32 0 0 1669.82 1542.47 64.04 o 34 0 0 4548.93 4401.62 140.69 o 36 0 0 1455.50 1615.23 67.69 o 38 0 0 641.79 657.56 42.12 o 40 0 0 99.56 83.33 43.39 o 42 0 0 44.46 9.02 23.55 o 44 0 0 447.79 379.78 41.50 o 46 0 0 271.10 278.95 39.12 o 48 0 0 591.67 677.91 65.01 o 50 0 0 829.74 978.28 79.08 o 1 1 0 2557.40 3483.80 80.11 o 3 1 0 64885.35 92992.91 1827.18 o 5 1 0 7196.07 9295.55 301.00 o 7 1 0 16158.96 18966.88 1339.93 o 9 1 0 2603.26 3564.92 270.56 o 11 1 0 29421.32 31353.68 1156.23 o 13 1 0 3197.92 3965.46 91.43 o 15 1 0 38302.51 39065.17 1302.33 o 17 1 0 757.35 711.77 25.30 o 19 1 0 4209.77 4085.53 96.92 o 21 1 0 61.71 44.10 8.84 o 23 1 0 3070.20 3148.69 59.53 o 25 1 0 8475.29 9455.67 166.31 o 27 1 0 1940.50 2056.83 52.18 o 29 1 0 1483.30 1574.86 39.22 o 31 1 0 2416.39 2403.45 53.88 o 33 1 0 1.36 0.97 12.86 o 35 1 0 261.32 259.69 38.48 o 37 1 0 808.44 832.15 49.56 o 39 1 0 76.20 139.80 31.92 o 41 1 0 422.32 478.75 41.03 o 43 1 0 101.08 193.91 39.86 o 45 1 0 200.48 308.51 46.03 o 47 1 0 923.45 939.16 102.97 o 49 1 0 12.61 101.08 33.53 o 51 1 0 493.15 518.26 99.33 o 0 2 0 3457.31 4304.85 164.42 o 2 2 0 689.47 1181.62 33.87 o 4 2 0 131.89 100.51 12.36 o 6 2 0 211.00 266.13 20.31 o 8 2 0 13638.01 16828.71 478.21 o 10 2 0 1109.54 1109.29 63.33 o 12 2 0 4712.28 4873.22 238.41 o 14 2 0 2309.39 2596.30 68.33 o 16 2 0 38.82 101.99 16.21 o 18 2 0 4972.54 5122.52 123.84 o 20 2 0 1452.90 1598.91 56.57 o 22 2 0 3137.77 2845.81 61.43 o 24 2 0 739.85 791.95 28.86 o 26 2 0 1931.39 1748.13 42.96 o 28 2 0 5416.26 5330.48 110.30 o 30 2 0 379.19 381.72 23.69 o 32 2 0 322.85 338.72 24.92 o 34 2 0 1865.58 1999.86 53.84 o 36 2 0 74.66 152.52 21.09 o 38 2 0 77.47 100.72 24.43 o 40 2 0 26.93 76.24 25.00 o 42 2 0 4.94 64.77 26.23 o 44 2 0 1633.20 1969.91 88.41 o 46 2 0 21.88 217.48 57.30 o 48 2 0 110.34 134.80 36.29 o 50 2 0 159.65 219.86 64.07 o 1 3 0 1026.23 1724.54 38.75 o 3 3 0 290.28 414.77 20.10 o 5 3 0 445.44 697.73 23.49 o 7 3 0 1440.28 2290.24 75.16 o 9 3 0 7734.77 9900.46 249.75 o 11 3 0 45.95 46.14 12.21 o 13 3 0 484.34 585.93 22.40 o 15 3 0 1151.25 1228.16 38.64 o 17 3 0 1.53 -13.79 14.07 o 19 3 0 265.95 189.37 22.20 o 21 3 0 3302.39 3005.35 75.53 o 23 3 0 257.97 263.49 24.58 o 25 3 0 687.82 690.09 34.18 o 27 3 0 114.31 78.39 20.26 o 29 3 0 1194.51 1285.01 47.65 o 31 3 0 1372.46 1392.36 61.04 o 33 3 0 237.91 220.23 27.00 o 35 3 0 545.06 720.14 64.65 o 37 3 0 1333.73 1414.51 50.30 o 39 3 0 94.15 210.22 29.30 o 41 3 0 853.35 1325.77 71.97 o 43 3 0 25.76 185.60 56.54 o 45 3 0 75.86 169.03 37.67 o 47 3 0 128.40 270.08 43.76 o 0 4 0 1867.38 2570.53 73.41 o 2 4 0 727.80 1051.06 31.03 o 4 4 0 6161.07 8486.43 135.06 o 6 4 0 1383.48 1789.33 44.51 o 8 4 0 2963.21 3649.33 100.53 o 10 4 0 820.15 1044.39 31.70 o 12 4 0 2239.81 2596.66 96.41 o 14 4 0 392.04 360.48 27.50 o 16 4 0 250.92 314.60 27.24 o 18 4 0 717.26 794.30 37.73 o 20 4 0 284.16 278.88 26.32 o 22 4 0 194.51 143.61 23.78 o 24 4 0 20.93 -5.31 18.76 o 26 4 0 88.65 67.46 21.85 o 28 4 0 50.25 18.39 23.72 o 30 4 0 225.08 237.39 30.99 o 32 4 0 209.29 251.31 50.55 o 34 4 0 4.81 -0.19 25.87 o 36 4 0 279.72 204.54 39.59 o 38 4 0 528.86 1364.09 91.39 o 40 4 0 305.62 922.26 94.44 o 42 4 0 100.39 157.38 50.04 o 1 5 0 76.60 98.47 19.20 o 3 5 0 1351.56 1823.14 45.22 o 5 5 0 3673.43 5207.65 96.58 o 7 5 0 73.54 130.64 20.53 o 9 5 0 425.52 576.32 30.57 o 11 5 0 2.32 -2.69 20.30 o 13 5 0 36.32 -2.05 22.49 o 15 5 0 379.40 431.69 34.47 o 17 5 0 1.30 6.34 22.71 o 19 5 0 0.39 -22.14 22.14 o 21 5 0 83.13 134.14 29.88 o 23 5 0 219.26 147.72 32.33 o 25 5 0 1876.36 1757.82 99.26 o 27 5 0 598.75 563.30 52.91 o 29 5 0 219.51 270.39 44.22 o 31 5 0 895.55 957.32 88.40 o 33 5 0 1037.15 923.86 74.22 o 35 5 0 169.03 194.66 53.49 o 37 5 0 1427.45 1695.74 91.84 o 0 6 0 4775.19 6646.39 244.76 o 2 6 0 83.42 152.67 36.18 o 4 6 0 3947.95 5484.06 212.31 o 6 6 0 1021.16 1370.67 65.84 o 8 6 0 137.54 151.59 37.38 o 10 6 0 235.36 188.53 39.20 o 12 6 0 1.14 -21.31 29.46 o 14 6 0 34.09 39.17 34.76 o 16 6 0 29.97 7.70 32.98 o 18 6 0 0.16 -22.14 34.15 o 20 6 0 82.45 74.05 47.21 o 22 6 0 1105.01 1025.80 78.93 o 24 6 0 6.33 34.12 34.98 o 26 6 0 1135.67 992.37 71.91 o 28 6 0 1425.12 1301.97 82.10 o 3 7 0 1131.78 1622.88 131.32 o 5 7 0 5.28 35.04 70.07 o 7 7 0 11.82 4.22 59.88 o 9 7 0 4.10 102.90 71.49 o -51 1 1 240.14 250.74 42.24 o -49 1 1 160.84 226.26 45.16 o -47 1 1 30.31 15.67 31.09 o -45 1 1 35.79 169.73 114.04 o -43 1 1 65.37 100.08 33.80 o -41 1 1 28.97 380.87 49.98 o -39 1 1 97.41 57.35 19.68 o -37 1 1 789.31 922.42 49.90 o -35 1 1 2047.26 1832.55 60.34 o -33 1 1 451.44 521.98 25.13 o -31 1 1 160.15 96.42 22.09 o -29 1 1 27.06 -10.93 10.93 o -27 1 1 768.72 705.27 36.09 o -25 1 1 2820.06 2514.38 53.14 o -23 1 1 269.72 316.35 23.54 o -21 1 1 3862.92 3670.89 66.90 o -19 1 1 1790.96 1806.00 41.29 o -17 1 1 2352.96 2393.41 50.06 o -15 1 1 3285.05 2998.80 89.34 o -13 1 1 0.14 -7.55 7.55 o -11 1 1 0.14 -5.16 10.53 o -9 1 1 1273.43 1346.55 89.67 o -7 1 1 24576.64 28670.31 961.16 o -5 1 1 279.30 556.10 31.28 o -3 1 1 5355.65 6746.10 328.30 o -1 1 1 7087.84 9728.57 213.34 o 1 1 1 85685.27 111411.60 2775.08 o 3 1 1 9279.02 10021.27 420.32 o 5 1 1 9831.78 11647.53 851.44 o 7 1 1 68406.20 83067.88 10079.80 o 9 1 1 13.37 11.87 13.74 o 11 1 1 2223.02 2097.86 119.63 o 13 1 1 26776.81 27685.07 1094.53 o 15 1 1 7463.63 7521.19 235.95 o 17 1 1 12564.26 13149.08 378.00 o 19 1 1 660.57 573.25 17.96 o 21 1 1 114.09 173.76 11.17 o 23 1 1 3536.57 3517.31 78.00 o 25 1 1 6244.44 5932.77 131.34 o 27 1 1 1903.34 1656.89 44.15 o 29 1 1 5262.22 5745.70 107.76 o 31 1 1 1474.87 1387.79 41.97 o 33 1 1 286.08 291.32 19.52 o 35 1 1 10573.51 10268.02 236.51 o 37 1 1 1103.12 1248.39 64.56 o 39 1 1 178.25 169.48 27.34 o 41 1 1 2492.55 2613.35 89.38 o 43 1 1 499.95 548.22 46.30 o 45 1 1 192.34 347.96 89.44 o 47 1 1 36.35 390.19 47.46 o 49 1 1 188.35 169.51 58.82 o 51 1 1 293.90 365.77 47.70 o -50 2 1 235.86 344.81 95.06 o -48 2 1 49.67 540.86 50.94 o -46 2 1 464.31 554.56 75.90 o -44 2 1 1140.85 2531.04 110.43 o -42 2 1 232.31 759.47 93.10 o -40 2 1 93.08 208.45 35.14 o -38 2 1 262.51 369.46 43.36 o -36 2 1 124.05 84.75 19.52 o -34 2 1 2242.83 2046.41 58.22 o -32 2 1 5882.67 5617.28 122.68 o -30 2 1 74.84 66.46 15.41 o -28 2 1 783.20 780.42 39.64 o -26 2 1 46.24 26.70 13.08 o -24 2 1 1654.75 1780.16 51.17 o -22 2 1 10617.73 10801.84 271.02 o -20 2 1 2195.81 2494.95 57.52 o -18 2 1 367.10 276.07 17.60 o -16 2 1 7475.82 7083.09 217.19 o -14 2 1 11599.90 13931.27 361.22 o -12 2 1 999.37 848.99 32.90 o -10 2 1 441.32 656.58 26.88 o -8 2 1 189.35 287.69 16.89 o -6 2 1 38601.49 47651.38 2356.97 o -4 2 1 2711.32 3494.15 197.29 o -2 2 1 6467.81 9425.69 186.97 o 0 2 1 4135.97 6311.98 126.15 o 2 2 1 2041.35 3196.90 61.72 o 4 2 1 5854.08 8823.01 267.18 o 6 2 1 2183.43 2922.91 127.79 o 8 2 1 665.56 741.66 27.27 o 10 2 1 143.38 201.80 18.49 o 12 2 1 27036.76 28601.36 983.95 o 14 2 1 25419.40 28150.43 1078.95 o 16 2 1 6356.39 6084.72 228.89 o 18 2 1 641.61 629.13 28.86 o 20 2 1 0.19 -14.81 14.81 o 22 2 1 801.32 718.95 25.96 o 24 2 1 407.93 396.82 20.39 o 26 2 1 727.42 748.06 30.84 o 28 2 1 1499.12 1427.90 44.36 o 30 2 1 70.82 88.42 17.21 o 32 2 1 348.68 281.24 22.32 o 34 2 1 759.78 765.94 34.41 o 36 2 1 0.76 11.34 16.63 o 38 2 1 1293.56 1265.97 66.60 o 40 2 1 0.16 2.08 22.00 o 42 2 1 609.02 666.19 49.15 o 44 2 1 2454.10 3150.43 121.06 o 46 2 1 328.42 394.32 96.45 o 48 2 1 150.39 229.46 50.82 o -47 3 1 186.97 342.68 52.81 o -45 3 1 202.09 368.49 51.62 o -43 3 1 291.17 561.83 57.39 o -41 3 1 897.14 1045.50 63.88 o -39 3 1 714.34 859.47 43.16 o -37 3 1 786.14 1103.79 67.24 o -35 3 1 2483.98 2507.45 65.41 o -33 3 1 132.42 128.29 23.70 o -31 3 1 130.32 126.19 22.92 o -29 3 1 2101.74 1859.81 57.80 o -27 3 1 242.04 249.81 24.83 o -25 3 1 3164.86 2911.70 75.40 o -23 3 1 374.86 374.46 26.57 o -21 3 1 88.64 141.77 18.08 o -19 3 1 2779.81 2568.09 61.14 o -17 3 1 398.60 399.22 22.62 o -15 3 1 4.44 1.00 14.19 o -13 3 1 7039.66 7177.84 132.01 o -11 3 1 32.37 34.36 10.58 o -9 3 1 28718.28 38040.64 1040.12 o -7 3 1 5359.52 6977.52 212.80 o -5 3 1 74.37 51.78 11.70 o -3 3 1 6077.76 8921.92 150.87 o -1 3 1 2183.43 3124.39 57.39 o 1 3 1 1213.06 1629.65 35.77 o 3 3 1 1031.46 1376.72 31.95 o 5 3 1 1607.95 2045.44 47.04 o 7 3 1 35.30 19.68 12.26 o 9 3 1 20893.32 24192.24 814.61 o 11 3 1 10.94 19.61 12.65 o 13 3 1 1318.75 1412.38 40.10 o 15 3 1 3709.30 3669.64 91.10 o 17 3 1 3.65 12.79 16.73 o 19 3 1 697.77 661.22 33.45 o 21 3 1 20.25 44.37 19.25 o 23 3 1 249.74 209.90 25.05 o 25 3 1 2901.12 2452.91 71.91 o 27 3 1 6.29 -18.14 18.14 o 29 3 1 15.36 28.48 19.13 o 31 3 1 866.21 920.93 41.76 o 33 3 1 89.13 57.44 21.91 o 35 3 1 400.94 412.55 31.76 o 37 3 1 1173.11 1501.72 56.37 o 39 3 1 1.45 20.28 21.27 o 41 3 1 911.42 1208.12 61.28 o 43 3 1 1174.15 1399.96 75.74 o 45 3 1 0.16 73.97 32.61 o 47 3 1 2342.61 2338.36 147.31 o -42 4 1 8.13 96.46 46.42 o -40 4 1 2024.85 2039.11 110.81 o -38 4 1 2203.55 2269.79 99.18 o -36 4 1 103.74 242.35 40.40 o -34 4 1 74.79 73.08 32.69 o -32 4 1 4084.05 3865.75 153.14 o -30 4 1 867.50 882.06 47.23 o -28 4 1 1286.47 1465.33 53.31 o -26 4 1 8.74 3.71 18.92 o -24 4 1 74.88 6.00 18.54 o -22 4 1 4106.80 3688.54 99.56 o -20 4 1 302.28 226.04 27.27 o -18 4 1 0.20 -15.38 21.95 o -16 4 1 240.37 205.06 26.83 o -14 4 1 974.98 758.54 44.76 o -12 4 1 136.17 209.42 23.51 o -10 4 1 2611.13 2774.68 89.55 o -8 4 1 2899.80 3280.15 112.24 o -6 4 1 6527.56 8313.78 132.33 o -4 4 1 1797.04 2398.55 48.68 o -2 4 1 251.94 396.68 21.72 o 0 4 1 3352.90 4651.74 84.00 o 2 4 1 5190.42 7049.85 119.56 o 4 4 1 844.77 1100.67 34.10 o 6 4 1 3019.72 4028.51 77.99 o 8 4 1 236.63 303.06 22.65 o 10 4 1 3027.99 3136.84 131.76 o 12 4 1 8211.15 9123.55 187.81 o 14 4 1 1219.11 1116.73 42.97 o 16 4 1 6303.59 5846.51 152.35 o 18 4 1 994.61 1105.04 45.85 o 20 4 1 2235.72 1791.92 60.13 o 22 4 1 3691.47 3073.78 88.92 o 24 4 1 55.21 33.05 21.07 o 26 4 1 331.79 277.79 31.42 o 28 4 1 792.25 961.25 48.66 o 30 4 1 94.89 81.79 40.19 o 32 4 1 437.29 448.06 41.72 o 34 4 1 22.29 20.35 27.00 o 36 4 1 348.82 287.39 38.34 o 38 4 1 1421.96 1630.89 117.87 o 40 4 1 2682.08 2914.45 133.72 o 42 4 1 2.06 44.25 49.29 o -37 5 1 611.98 686.15 63.24 o -35 5 1 1506.16 1504.70 173.30 o -33 5 1 145.28 150.41 39.62 o -31 5 1 66.21 70.41 44.38 o -29 5 1 1033.91 858.46 62.83 o -27 5 1 1285.52 987.88 64.75 o -25 5 1 694.99 770.37 58.61 o -23 5 1 462.78 456.02 41.76 o -21 5 1 301.87 344.90 49.61 o -19 5 1 973.90 883.00 51.76 o -17 5 1 1985.25 1657.75 81.58 o -15 5 1 121.27 85.25 30.23 o -13 5 1 1331.92 1162.35 50.36 o -11 5 1 1098.76 1225.22 51.15 o -9 5 1 100.99 147.77 22.57 o -7 5 1 5752.66 7307.91 127.04 o -5 5 1 132.72 153.96 19.02 o -3 5 1 16907.38 23688.53 341.50 o -1 5 1 531.66 854.68 30.13 o 1 5 1 2559.03 3522.85 68.64 o 3 5 1 136.96 219.63 23.91 o 5 5 1 4422.95 6332.14 135.20 o 7 5 1 3800.26 4969.46 112.97 o 9 5 1 197.65 223.16 28.10 o 11 5 1 125.27 138.07 24.87 o 13 5 1 193.22 97.55 24.49 o 15 5 1 1926.43 2011.43 70.03 o 17 5 1 502.89 467.44 40.58 o 19 5 1 1734.90 1584.12 62.95 o 21 5 1 230.83 283.87 32.69 o 23 5 1 22.44 -13.36 26.53 o 25 5 1 272.44 232.25 36.97 o 27 5 1 613.71 625.00 67.56 o 29 5 1 324.61 344.23 46.57 o 31 5 1 2196.37 2344.02 102.51 o 33 5 1 1732.53 1882.42 94.38 o 35 5 1 605.08 623.67 67.74 o 37 5 1 717.66 1092.85 74.02 o -28 6 1 625.78 769.41 65.43 o -26 6 1 693.34 537.96 57.68 o -24 6 1 86.42 116.11 42.61 o -22 6 1 120.23 112.33 49.97 o -20 6 1 415.01 362.94 48.43 o -18 6 1 2875.21 2632.28 131.35 o -16 6 1 277.68 304.50 44.13 o -14 6 1 1.05 -2.91 31.22 o -12 6 1 303.61 262.91 40.96 o -10 6 1 406.55 476.71 48.14 o -8 6 1 69.55 82.14 32.97 o -6 6 1 25.53 64.68 54.00 o -4 6 1 3376.03 4336.37 219.11 o -2 6 1 587.10 811.67 55.27 o 0 6 1 201.21 235.48 55.94 o 2 6 1 1074.58 1580.34 66.46 o 4 6 1 812.03 900.89 52.04 o 6 6 1 80.32 92.24 27.10 o 8 6 1 311.62 368.36 35.15 o 10 6 1 102.01 135.45 28.44 o 12 6 1 5166.47 5431.96 159.38 o 14 6 1 114.82 89.29 37.26 o 16 6 1 1498.25 1490.22 81.05 o 18 6 1 1008.23 935.67 66.87 o 20 6 1 1302.32 1141.58 123.67 o 22 6 1 2417.98 2362.67 105.72 o 24 6 1 627.94 658.35 60.94 o 26 6 1 0.85 -33.48 33.48 o 28 6 1 69.71 67.18 42.13 o -9 7 1 31.12 127.22 63.83 o -7 7 1 1.31 8.39 58.71 o -5 7 1 155.10 207.74 69.20 o -3 7 1 2.04 44.07 58.11 o 3 7 1 451.74 623.28 140.06 o 5 7 1 205.17 314.18 76.00 o 7 7 1 6.13 74.75 68.88 o 9 7 1 93.71 174.62 68.55 o -50 0 2 197.97 59.50 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