#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:16:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180775 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010674.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_2010674_Fobs loop_ _publ_author_name 'Low, John Nicolson' 'Wardell, James L.' _publ_section_title ; Dodecyl 2-nitrophenyl disulphide ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e62 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.120 _cell_angle_gamma 90.000 _cell_length_a 34.4970 _cell_length_b 7.7960 _cell_length_c 7.5030 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8104 _cod_data_source_file qb0167Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.58 _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+1/2, -z+1/2' '-x, -y, -z' '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 4 0 0 11928.62 1302.31 4337.16 o 5 0 0 304.73 645.25 21.23 o 6 0 0 304.19 213.65 12.24 o 7 0 0 276.55 239.17 9.89 o 8 0 0 2306.85 2139.31 73.49 o 9 0 0 3744.53 4240.10 130.79 o 10 0 0 3613.25 3641.79 115.03 o 11 0 0 0.03 2.30 4.45 o 12 0 0 2491.39 2773.74 70.90 o 13 0 0 3213.93 3300.78 100.65 o 14 0 0 311.98 343.48 18.65 o 15 0 0 1514.39 1897.21 54.34 o 16 0 0 3525.28 3701.30 105.24 o 17 0 0 1941.37 2318.61 79.77 o 18 0 0 59.28 78.56 13.65 o 19 0 0 1562.24 1533.19 46.14 o 20 0 0 3293.08 3671.50 103.87 o 21 0 0 10.51 34.12 12.39 o 22 0 0 610.07 527.24 23.77 o 23 0 0 301.56 234.86 22.57 o 24 0 0 117.95 132.22 27.82 o 25 0 0 63.15 78.63 18.28 o 26 0 0 336.43 305.74 20.97 o 27 0 0 12.38 36.18 15.77 o 28 0 0 0.02 -3.09 26.02 o 29 0 0 57.31 58.08 17.21 o 30 0 0 27.87 25.81 18.57 o 31 0 0 8.97 -2.48 19.59 o 32 0 0 0.01 13.79 21.01 o 33 0 0 1.28 10.12 26.50 o 34 0 0 4.07 56.41 25.46 o 35 0 0 0.76 1.57 22.11 o 36 0 0 21.15 9.84 48.57 o 37 0 0 35.89 28.26 65.81 o 38 0 0 33.10 29.17 38.35 o 39 0 0 7.50 49.78 39.48 o 40 0 0 33.74 28.27 85.75 o 41 0 0 115.80 84.08 80.01 o 42 0 0 26.56 45.19 71.86 o 1 1 0 2006.51 1937.55 36.46 o 2 1 0 4178.28 4464.94 93.09 o 3 1 0 3295.94 2898.14 66.80 o 4 1 0 277.64 348.40 9.73 o 5 1 0 588.55 702.69 21.58 o 6 1 0 234.94 159.07 9.82 o 7 1 0 719.08 602.24 14.25 o 8 1 0 3348.46 3617.38 237.42 o 9 1 0 3646.99 3450.28 77.67 o 10 1 0 665.75 665.34 18.00 o 11 1 0 8.43 9.89 5.61 o 12 1 0 156.83 144.89 7.44 o 13 1 0 161.39 192.31 8.33 o 14 1 0 1609.69 1748.95 37.71 o 15 1 0 2617.05 2752.39 58.21 o 16 1 0 721.98 701.61 16.90 o 17 1 0 251.20 285.75 10.69 o 18 1 0 2886.09 3138.74 58.21 o 19 1 0 2942.90 3282.05 77.38 o 20 1 0 33.83 28.13 7.69 o 21 1 0 113.92 98.34 11.23 o 22 1 0 221.60 223.60 12.38 o 23 1 0 166.49 158.59 13.10 o 24 1 0 44.99 52.97 11.11 o 25 1 0 295.93 283.88 13.17 o 26 1 0 280.57 288.56 16.92 o 27 1 0 7.13 8.00 10.03 o 28 1 0 147.64 141.28 12.56 o 29 1 0 301.86 283.84 17.33 o 30 1 0 103.04 83.85 15.36 o 31 1 0 10.21 -13.73 13.73 o 32 1 0 117.22 127.69 17.41 o 33 1 0 108.65 96.97 18.55 o 34 1 0 8.63 27.35 20.98 o 35 1 0 6.11 18.87 19.40 o 36 1 0 6.68 -8.23 20.89 o 37 1 0 7.46 -7.86 19.56 o 38 1 0 61.58 45.11 22.15 o 39 1 0 52.79 27.85 22.74 o 40 1 0 37.94 32.62 18.77 o 41 1 0 9.03 -18.94 19.25 o 42 1 0 99.67 70.56 90.19 o 0 2 0 42637.20 47426.65 1164.76 o 1 2 0 3851.31 4672.98 96.62 o 2 2 0 6199.41 6398.00 118.07 o 3 2 0 83.85 63.11 5.07 o 4 2 0 2.80 15.21 4.19 o 5 2 0 289.76 246.00 20.07 o 6 2 0 508.69 449.01 11.18 o 7 2 0 818.53 1002.59 26.74 o 8 2 0 1506.73 1344.40 33.79 o 9 2 0 93.37 166.52 193.39 o 10 2 0 253.07 255.64 19.57 o 11 2 0 1147.56 979.34 28.57 o 12 2 0 323.78 335.42 13.52 o 13 2 0 177.44 211.38 10.11 o 14 2 0 1474.84 1423.07 38.96 o 15 2 0 1161.24 1204.60 44.52 o 16 2 0 2.30 7.88 6.49 o 17 2 0 935.11 979.38 25.73 o 18 2 0 1708.55 1820.73 39.39 o 19 2 0 564.86 539.51 16.17 o 20 2 0 4680.02 5186.87 110.53 o 21 2 0 912.93 844.19 26.53 o 22 2 0 679.34 595.78 23.19 o 23 2 0 1180.41 1334.59 35.11 o 24 2 0 3199.13 3449.86 72.55 o 25 2 0 760.64 773.09 27.04 o 26 2 0 20.84 0.46 12.40 o 27 2 0 1100.79 1126.62 39.61 o 28 2 0 792.27 779.38 30.34 o 29 2 0 56.35 73.18 16.17 o 30 2 0 163.17 188.78 17.00 o 31 2 0 212.67 229.14 21.17 o 32 2 0 0.87 -19.11 19.11 o 33 2 0 182.74 194.73 18.82 o 34 2 0 183.66 185.51 23.26 o 35 2 0 7.12 -17.50 17.50 o 36 2 0 116.31 79.63 20.67 o 37 2 0 204.74 215.83 33.86 o 38 2 0 19.01 51.57 23.98 o 39 2 0 81.37 115.36 26.78 o 40 2 0 153.22 170.45 35.71 o 41 2 0 47.59 14.28 21.45 o 1 3 0 3646.85 3873.78 70.91 o 2 3 0 5359.44 5758.34 114.38 o 3 3 0 237.79 238.29 7.66 o 4 3 0 2162.14 2371.92 44.82 o 5 3 0 4560.89 5215.61 96.80 o 6 3 0 3264.50 3729.08 76.67 o 7 3 0 443.51 482.65 12.99 o 8 3 0 347.27 348.89 10.81 o 9 3 0 1249.01 1370.59 319.08 o 10 3 0 770.89 830.45 23.54 o 11 3 0 28.40 56.00 7.48 o 12 3 0 26.61 16.64 7.18 o 13 3 0 0.71 21.88 315.20 o 14 3 0 250.82 212.71 10.34 o 15 3 0 386.24 375.12 15.67 o 16 3 0 138.05 109.76 14.73 o 17 3 0 26.43 61.40 148.30 o 18 3 0 39.28 35.82 11.60 o 19 3 0 30.85 54.65 12.75 o 20 3 0 330.57 310.35 19.31 o 21 3 0 297.45 263.30 30.18 o 22 3 0 1364.24 1417.28 76.33 o 23 3 0 382.97 343.06 24.85 o 24 3 0 0.76 -11.97 11.97 o 25 3 0 332.28 293.55 18.36 o 26 3 0 330.23 338.24 18.77 o 27 3 0 63.31 57.25 19.05 o 28 3 0 1.32 16.01 22.61 o 29 3 0 0.07 14.60 18.16 o 30 3 0 77.57 70.52 18.02 o 31 3 0 243.64 207.82 28.36 o 32 3 0 226.31 287.62 29.62 o 33 3 0 12.82 40.47 19.91 o 34 3 0 74.42 81.16 24.31 o 35 3 0 253.42 307.39 31.40 o 36 3 0 119.12 115.33 33.72 o 37 3 0 0.05 -22.82 22.82 o 38 3 0 100.17 67.48 42.75 o 39 3 0 160.79 136.58 40.22 o 40 3 0 1.14 3.97 27.60 o 0 4 0 10897.41 11833.11 353.07 o 1 4 0 82.55 92.74 10.28 o 2 4 0 3623.99 4068.91 72.27 o 3 4 0 3218.12 3619.61 64.19 o 4 4 0 1945.08 2060.56 39.98 o 5 4 0 141.94 135.30 9.05 o 6 4 0 2795.84 2921.97 52.24 o 7 4 0 3373.31 3772.15 71.11 o 8 4 0 511.33 621.46 17.20 o 9 4 0 306.48 282.15 11.28 o 10 4 0 750.38 779.90 27.44 o 11 4 0 10.93 6.84 9.69 o 12 4 0 728.89 722.48 32.31 o 13 4 0 1131.57 1096.41 43.67 o 14 4 0 53.72 57.13 10.90 o 15 4 0 870.29 890.93 31.39 o 16 4 0 2165.33 2113.72 66.24 o 17 4 0 825.61 771.49 50.23 o 18 4 0 259.89 258.62 25.31 o 19 4 0 1637.16 1621.48 99.64 o 20 4 0 219.84 200.83 20.90 o 21 4 0 72.81 58.02 26.60 o 22 4 0 5.36 11.51 15.64 o 23 4 0 193.61 178.03 17.33 o 24 4 0 80.69 54.14 17.51 o 25 4 0 55.84 51.10 16.53 o 26 4 0 39.77 38.84 17.26 o 27 4 0 46.67 59.46 26.29 o 28 4 0 43.73 60.21 19.95 o 29 4 0 19.95 7.18 25.88 o 30 4 0 5.44 3.87 18.72 o 31 4 0 0.03 39.86 30.90 o 32 4 0 2.58 45.84 27.10 o 33 4 0 6.87 -24.20 24.20 o 34 4 0 19.25 7.07 24.75 o 35 4 0 14.65 17.04 29.44 o 36 4 0 8.60 8.29 29.66 o 37 4 0 0.33 -6.15 30.81 o 38 4 0 21.58 91.06 28.52 o 1 5 0 211.93 292.12 65.92 o 2 5 0 274.14 259.99 23.07 o 3 5 0 217.12 201.61 16.84 o 4 5 0 3.68 0.53 7.26 o 5 5 0 336.07 306.89 12.74 o 6 5 0 79.45 85.14 10.02 o 7 5 0 195.43 191.81 11.93 o 8 5 0 665.01 624.29 33.41 o 9 5 0 193.69 196.92 17.74 o 10 5 0 147.98 155.22 14.19 o 11 5 0 1060.58 1051.84 32.26 o 12 5 0 1014.72 1038.37 33.40 o 13 5 0 167.36 183.32 16.67 o 14 5 0 88.39 98.88 20.24 o 15 5 0 473.67 401.94 30.36 o 16 5 0 207.56 227.81 23.41 o 17 5 0 15.74 -10.75 17.17 o 18 5 0 690.64 615.20 41.51 o 19 5 0 322.58 341.62 22.72 o 20 5 0 307.36 262.96 31.06 o 21 5 0 525.26 515.22 52.21 o 22 5 0 333.70 355.67 39.53 o 23 5 0 234.02 230.39 31.84 o 24 5 0 0.01 -18.60 24.19 o 25 5 0 141.92 83.56 30.04 o 26 5 0 207.47 166.59 30.23 o 27 5 0 49.10 54.37 18.35 o 28 5 0 18.71 32.92 22.54 o 29 5 0 116.68 113.96 23.68 o 30 5 0 59.33 29.12 29.64 o 31 5 0 0.54 13.21 26.87 o 32 5 0 50.56 62.95 30.05 o 33 5 0 58.36 30.24 32.45 o 34 5 0 6.96 64.27 45.13 o 35 5 0 2.41 9.78 46.29 o 36 5 0 10.69 19.36 40.33 o 0 6 0 7.94 116.84 79.84 o 1 6 0 92.79 100.53 10.65 o 2 6 0 10.45 24.95 12.36 o 3 6 0 458.12 443.47 21.39 o 4 6 0 684.10 790.43 89.47 o 5 6 0 338.09 362.82 18.03 o 6 6 0 0.96 8.73 20.20 o 7 6 0 279.56 280.02 25.81 o 8 6 0 615.09 636.76 28.45 o 9 6 0 334.57 325.84 24.46 o 10 6 0 1.47 23.28 21.02 o 11 6 0 144.99 154.47 16.52 o 12 6 0 140.76 145.80 19.18 o 13 6 0 0.27 -0.12 18.13 o 14 6 0 104.03 68.39 24.02 o 15 6 0 103.94 105.80 20.97 o 16 6 0 0.13 -8.22 14.99 o 17 6 0 265.14 275.67 25.82 o 18 6 0 653.43 585.27 34.84 o 19 6 0 90.81 88.88 65.82 o 20 6 0 463.47 457.93 53.22 o 21 6 0 1005.40 849.72 78.62 o 22 6 0 296.07 250.77 29.75 o 23 6 0 27.85 59.92 33.20 o 24 6 0 310.95 321.51 49.67 o 25 6 0 59.46 62.87 26.36 o 26 6 0 86.54 109.33 35.19 o 27 6 0 231.95 290.92 42.06 o 28 6 0 37.19 17.53 35.99 o 29 6 0 99.52 103.24 33.96 o 30 6 0 363.15 447.14 50.52 o 31 6 0 220.84 215.61 52.49 o 32 6 0 0.87 27.88 29.93 o 33 6 0 128.24 71.11 65.72 o 1 7 0 409.04 374.69 53.18 o 2 7 0 923.98 901.16 45.65 o 3 7 0 423.05 533.30 153.72 o 4 7 0 3.33 -6.80 35.46 o 5 7 0 164.90 206.74 25.26 o 6 7 0 316.55 326.45 39.28 o 7 7 0 143.78 227.40 46.02 o 8 7 0 5.67 47.12 162.42 o 9 7 0 1.10 2.53 26.49 o 10 7 0 40.74 -24.11 50.37 o 11 7 0 299.70 279.93 32.87 o 12 7 0 425.12 412.91 32.64 o 13 7 0 80.13 54.06 46.49 o 14 7 0 98.83 85.95 31.80 o 15 7 0 451.46 429.86 35.10 o 16 7 0 297.69 324.08 37.18 o 17 7 0 8.45 -8.35 63.71 o 18 7 0 36.06 15.34 36.54 o 19 7 0 174.71 128.04 46.11 o 20 7 0 168.33 160.21 29.52 o 21 7 0 61.05 61.58 34.33 o 22 7 0 358.49 348.91 55.36 o 23 7 0 41.37 24.92 34.62 o 24 7 0 49.07 74.44 39.97 o 25 7 0 131.24 138.94 38.68 o 26 7 0 63.36 74.49 31.85 o 27 7 0 0.02 9.13 36.66 o 28 7 0 33.17 72.96 42.21 o 29 7 0 36.65 73.46 58.00 o 1 8 0 21.29 451.33 139.46 o 2 8 0 182.49 120.57 49.82 o 3 8 0 610.99 538.01 91.49 o 4 8 0 276.93 271.88 44.22 o 5 8 0 30.95 66.49 53.89 o 6 8 0 521.58 659.87 93.53 o 7 8 0 402.77 458.82 66.76 o 8 8 0 0.02 252.98 201.13 o 9 8 0 356.98 431.56 56.95 o 10 8 0 445.09 470.41 83.62 o 11 8 0 35.95 54.60 44.77 o 12 8 0 170.19 126.58 39.07 o 13 8 0 420.67 357.66 52.02 o 14 8 0 132.20 165.19 53.23 o 15 8 0 41.78 -46.02 70.65 o 16 8 0 337.95 307.37 72.41 o 17 8 0 139.15 143.93 46.12 o 18 8 0 42.10 16.37 77.32 o 19 8 0 331.63 330.18 47.17 o 20 8 0 201.82 175.80 37.83 o 21 8 0 0.42 -2.48 72.75 o 22 8 0 105.51 166.39 46.26 o 23 8 0 53.29 73.25 36.69 o 1 9 0 315.10 310.95 84.82 o 4 9 0 106.43 66.86 87.04 o 5 9 0 192.11 198.16 64.82 o 7 9 0 37.31 -2.99 48.70 o 8 9 0 158.91 359.08 492.26 o 9 9 0 84.33 70.51 40.92 o 10 9 0 0.56 10.68 51.21 o 11 9 0 85.04 124.60 63.15 o 12 9 0 112.05 84.80 83.15 o 13 9 0 36.07 24.78 55.21 o 14 9 0 0.03 -13.93 51.30 o -42 1 1 1.42 17.29 39.38 o -41 1 1 17.07 27.55 23.13 o -40 1 1 7.04 7.58 27.55 o -39 1 1 3.73 -21.41 23.10 o -38 1 1 114.40 138.26 35.68 o -37 1 1 198.27 176.48 25.79 o -36 1 1 11.57 14.87 19.68 o -35 1 1 114.22 103.25 21.08 o -34 1 1 21.53 52.40 18.97 o -33 1 1 2.18 9.08 19.39 o -32 1 1 33.03 61.41 21.49 o -31 1 1 8.24 20.12 18.21 o -30 1 1 15.73 21.64 18.14 o -29 1 1 92.77 137.57 18.59 o -28 1 1 86.14 106.25 14.99 o -27 1 1 0.00 -9.50 9.50 o -26 1 1 33.50 40.79 13.00 o -25 1 1 18.61 15.93 11.78 o -24 1 1 86.54 63.67 12.39 o -23 1 1 129.44 130.01 12.78 o -22 1 1 60.81 44.99 11.91 o -21 1 1 420.05 436.40 14.97 o -20 1 1 577.76 552.86 18.94 o -19 1 1 912.89 975.56 24.65 o -18 1 1 320.42 356.91 11.32 o -17 1 1 76.75 93.50 7.97 o -16 1 1 661.29 568.04 15.60 o -15 1 1 4453.45 5308.34 85.77 o -14 1 1 2622.79 2801.21 44.68 o -13 1 1 1359.86 1508.05 25.38 o -12 1 1 10.23 10.08 5.34 o -11 1 1 1893.37 1588.94 28.13 o -10 1 1 2618.55 3210.83 55.04 o -9 1 1 776.22 674.52 13.35 o -8 1 1 418.63 303.52 7.56 o -7 1 1 1688.88 2155.91 39.34 o -6 1 1 2340.82 2124.31 37.88 o -5 1 1 46.36 85.42 2.93 o -4 1 1 5.59 16.92 2.42 o -3 1 1 1096.19 918.98 21.95 o -2 1 1 15.27 5.79 2.35 o -1 1 1 520.52 350.67 7.94 o 0 1 1 350.82 201.76 6.46 o 1 1 1 1423.13 1162.68 24.75 o 2 1 1 29.63 5.56 1.63 o 3 1 1 4836.49 4238.30 96.94 o 4 1 1 885.82 1372.53 37.30 o 5 1 1 80416.69 93292.20 4504.56 o 6 1 1 312.72 686.61 22.85 o 7 1 1 6335.39 5848.69 174.12 o 8 1 1 1775.87 2300.40 59.59 o 9 1 1 131.59 64.81 6.13 o 10 1 1 1907.32 1793.07 39.86 o 11 1 1 1645.70 1834.82 38.47 o 12 1 1 291.75 211.91 8.99 o 13 1 1 1138.84 1035.63 26.97 o 14 1 1 2545.31 2834.89 68.75 o 15 1 1 1401.37 1481.37 34.48 o 16 1 1 0.07 5.07 7.83 o 17 1 1 633.48 660.70 16.73 o 18 1 1 531.54 539.68 20.68 o 19 1 1 25.70 32.75 7.58 o 20 1 1 187.08 180.91 10.90 o 21 1 1 38.28 31.71 9.08 o 22 1 1 45.66 20.23 8.60 o 23 1 1 630.30 723.28 22.20 o 24 1 1 1359.09 1279.87 43.10 o 25 1 1 2396.73 2432.61 63.75 o 26 1 1 175.10 164.67 19.57 o 27 1 1 463.39 375.43 16.92 o 28 1 1 0.52 18.54 11.51 o 29 1 1 62.26 84.68 13.67 o 30 1 1 40.46 31.70 14.41 o 31 1 1 130.82 122.86 16.61 o 32 1 1 344.11 340.35 20.59 o 33 1 1 95.13 119.63 18.20 o 34 1 1 0.01 13.77 18.01 o 35 1 1 74.59 80.45 20.41 o 36 1 1 70.49 85.64 20.79 o 37 1 1 4.92 14.94 18.51 o 38 1 1 15.63 1.34 24.74 o 39 1 1 11.96 34.10 30.35 o 40 1 1 0.06 -11.07 32.60 o 41 1 1 9.91 47.33 32.96 o -41 2 1 0.04 -7.95 28.77 o -40 2 1 0.84 -14.64 24.21 o -39 2 1 4.07 5.82 21.39 o -38 2 1 0.14 -1.74 22.84 o -37 2 1 84.98 103.22 23.98 o -36 2 1 3.89 -15.80 22.68 o -35 2 1 17.94 27.08 21.34 o -34 2 1 7.49 12.33 22.30 o -33 2 1 7.71 -8.03 19.17 o -32 2 1 41.47 50.25 17.72 o -31 2 1 99.44 120.01 15.53 o -30 2 1 149.02 170.96 45.58 o -29 2 1 71.06 71.79 17.09 o -28 2 1 17.94 20.70 11.72 o -27 2 1 6.83 18.95 11.63 o -26 2 1 11.21 30.10 9.96 o -25 2 1 12.39 16.31 10.33 o -24 2 1 1.33 -11.11 11.11 o -23 2 1 18.19 20.57 10.55 o -22 2 1 5.27 -2.64 11.28 o -21 2 1 7.07 3.91 8.37 o -20 2 1 171.99 166.60 15.76 o -19 2 1 68.79 85.62 8.32 o -18 2 1 166.46 138.07 12.36 o -17 2 1 340.03 314.11 13.05 o -16 2 1 5.65 17.76 6.97 o -15 2 1 1880.06 1970.95 49.75 o -14 2 1 234.71 223.60 11.18 o -13 2 1 119.73 119.75 8.53 o -12 2 1 32.75 39.10 6.56 o -11 2 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