#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202609.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_2202609_Fobs loop_ _publ_author_name 'Mahmoudkhani, Amir H.' 'Vargas-Baca, Ignacio' _publ_section_title ; N-(tert-Butyl)-S-(4-methylphenyl)thiohydroxylamine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1082 _journal_page_last o1083 _journal_volume 59 _journal_year 2003 _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 90.00 _cell_angle_beta 115.533 _cell_angle_gamma 90.00 _cell_length_a 24.604 _cell_length_b 6.267 _cell_length_c 16.533 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file dn6083Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.55 _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 2506.22 2382.62 95.42 o 4 0 0 22453.71 20306.40 545.43 o 6 0 0 10656.98 10401.80 286.41 o 8 0 0 10884.92 10318.08 287.86 o 10 0 0 6392.28 5968.97 178.00 o 12 0 0 94.59 55.30 29.88 o 14 0 0 148.66 63.41 36.44 o 16 0 0 190.85 152.83 45.49 o 18 0 0 1446.54 1325.01 95.42 o 20 0 0 7898.17 7752.62 366.64 o 22 0 0 39.41 -92.44 92.44 o 24 0 0 1112.02 1162.34 150.86 o 26 0 0 46.96 -7.14 122.48 o 1 1 0 214.19 227.52 11.20 o 3 1 0 17200.90 15931.93 228.75 o 5 1 0 1393.36 1364.53 25.24 o 7 1 0 10527.69 10366.89 164.23 o 9 1 0 547.61 516.24 25.82 o 11 1 0 4074.96 4136.90 93.63 o 13 1 0 858.79 925.90 41.67 o 15 1 0 634.98 648.75 62.96 o 17 1 0 51.93 45.97 38.43 o 19 1 0 1.53 2.45 42.75 o 21 1 0 75.55 44.65 51.88 o 23 1 0 20.41 21.80 74.22 o 25 1 0 117.95 149.07 87.89 o 0 2 0 2814.86 2647.94 65.73 o 2 2 0 3549.05 3456.15 66.43 o 4 2 0 290.48 320.98 13.90 o 6 2 0 39.72 27.03 10.79 o 8 2 0 2143.81 2076.60 39.62 o 10 2 0 0.56 -4.22 16.77 o 12 2 0 4153.79 4115.34 111.99 o 14 2 0 463.56 422.28 41.25 o 16 2 0 942.40 868.89 55.57 o 18 2 0 1383.58 1408.16 74.26 o 20 2 0 740.28 812.26 123.87 o 22 2 0 376.40 433.12 67.55 o 24 2 0 48.32 13.66 65.86 o 1 3 0 218.13 225.78 22.29 o 3 3 0 2661.60 2784.19 80.32 o 5 3 0 146.62 220.13 15.44 o 7 3 0 479.57 563.88 19.80 o 9 3 0 1612.09 1757.17 39.33 o 11 3 0 2.12 -11.16 17.93 o 13 3 0 263.34 296.63 28.47 o 15 3 0 444.89 457.41 53.76 o 17 3 0 51.24 29.16 49.43 o 19 3 0 83.25 110.64 76.33 o 21 3 0 174.49 -35.35 65.21 o 23 3 0 109.94 60.28 95.23 o 0 4 0 9941.10 9876.31 222.86 o 2 4 0 3155.51 3090.29 52.85 o 4 4 0 81.15 162.79 19.98 o 6 4 0 3598.96 3458.32 71.33 o 8 4 0 936.00 1003.44 33.79 o 10 4 0 813.53 814.94 33.20 o 12 4 0 181.54 137.38 24.78 o 14 4 0 127.45 111.88 26.16 o 16 4 0 446.96 509.45 127.26 o 18 4 0 1523.04 1463.00 94.45 o 20 4 0 409.42 467.44 76.70 o 22 4 0 6.92 -32.55 75.08 o 1 5 0 28.73 55.61 15.09 o 3 5 0 0.82 -18.73 18.73 o 5 5 0 1309.38 1381.02 42.28 o 7 5 0 4036.53 3678.22 73.16 o 9 5 0 249.21 252.72 33.39 o 11 5 0 421.17 417.67 38.80 o 13 5 0 1407.73 1506.42 56.63 o 15 5 0 274.77 315.06 41.06 o 17 5 0 310.27 419.80 103.74 o 19 5 0 20.85 -10.98 99.58 o 0 6 0 128.04 88.91 37.17 o 2 6 0 131.46 121.40 23.94 o 4 6 0 91.82 78.86 23.79 o 6 6 0 10.87 36.36 24.19 o 8 6 0 437.21 450.61 32.33 o 10 6 0 172.07 250.36 35.27 o 12 6 0 145.94 72.42 34.67 o 14 6 0 11.68 30.29 41.54 o 16 6 0 38.65 44.44 46.93 o 1 7 0 0.65 36.26 31.99 o 3 7 0 73.47 44.53 35.25 o 5 7 0 512.29 523.88 34.52 o 7 7 0 141.92 169.07 31.61 o 9 7 0 0.24 -20.92 32.86 o -27 1 1 28.96 -27.14 142.43 o -25 1 1 100.74 -15.83 121.73 o -23 1 1 2003.90 2052.56 128.45 o -21 1 1 448.56 517.75 71.01 o -19 1 1 86.03 88.58 42.82 o -17 1 1 971.69 813.71 54.51 o -15 1 1 2812.04 2772.19 75.50 o -13 1 1 1476.09 1373.86 76.58 o -11 1 1 5754.56 6324.58 133.13 o -9 1 1 20.30 28.99 11.08 o -7 1 1 14557.99 14028.12 219.40 o -5 1 1 2234.49 2224.87 43.93 o -3 1 1 27225.38 25239.63 428.09 o -1 1 1 982.68 934.47 15.90 o 1 1 1 9629.76 9196.39 133.14 o 3 1 1 3.83 15.67 6.34 o 5 1 1 2858.35 2772.76 48.91 o 7 1 1 2507.27 2295.85 54.97 o 9 1 1 4445.81 4708.09 102.35 o 11 1 1 10.60 -7.23 20.42 o 13 1 1 8084.30 7719.56 164.39 o 15 1 1 2182.31 2129.06 133.63 o 17 1 1 1358.33 1316.90 103.74 o 19 1 1 212.53 279.02 68.34 o 21 1 1 2181.68 2225.72 99.45 o 23 1 1 85.06 108.68 84.58 o 25 1 1 197.15 216.56 95.42 o -26 2 1 13.16 61.29 99.11 o -24 2 1 1.59 90.38 64.63 o -22 2 1 0.96 -52.30 52.30 o -20 2 1 408.88 351.50 53.69 o -18 2 1 4.69 -38.81 38.81 o -16 2 1 339.32 322.22 41.84 o -14 2 1 657.31 906.33 85.94 o -12 2 1 936.90 1051.58 35.83 o -10 2 1 3385.79 3406.94 69.73 o -8 2 1 440.69 388.17 16.95 o -6 2 1 0.50 7.69 7.94 o -4 2 1 1286.01 1197.60 26.83 o -2 2 1 3.79 -9.98 9.98 o 0 2 1 4208.19 4395.47 57.73 o 2 2 1 402.06 437.61 12.06 o 4 2 1 601.04 620.99 18.12 o 6 2 1 1985.74 2068.61 38.48 o 8 2 1 1199.63 1426.52 32.36 o 10 2 1 1513.25 1555.77 60.03 o 12 2 1 265.04 212.28 33.59 o 14 2 1 283.63 226.16 38.85 o 16 2 1 133.56 165.48 42.76 o 18 2 1 204.18 277.67 50.52 o 20 2 1 414.04 504.87 61.11 o 22 2 1 5.51 68.52 63.39 o 24 2 1 4.67 60.33 67.24 o -25 3 1 331.88 352.49 90.48 o -23 3 1 543.81 688.33 122.55 o -21 3 1 387.39 392.20 90.41 o -19 3 1 67.30 39.25 52.22 o -17 3 1 76.97 86.44 44.06 o -15 3 1 1666.09 1443.44 49.56 o -13 3 1 997.42 1001.78 39.14 o -11 3 1 123.24 106.98 18.37 o -9 3 1 3.60 -3.14 15.20 o -7 3 1 25.40 3.41 10.43 o -5 3 1 10873.64 10949.31 179.60 o -3 3 1 4644.08 4322.48 166.62 o -1 3 1 195.24 308.44 12.27 o 1 3 1 2379.07 2784.56 41.88 o 3 3 1 4104.75 3857.90 56.37 o 5 3 1 4757.36 4522.62 68.85 o 7 3 1 827.40 834.42 26.56 o 9 3 1 544.74 586.35 24.31 o 11 3 1 740.98 682.00 28.17 o 13 3 1 1142.18 1216.37 61.49 o 15 3 1 2050.04 1934.43 80.94 o 17 3 1 29.76 -11.14 49.74 o 19 3 1 338.23 371.59 65.89 o 21 3 1 162.83 314.26 74.87 o 23 3 1 326.21 454.70 88.50 o -22 4 1 574.16 475.38 82.11 o -20 4 1 1.08 28.10 60.03 o -18 4 1 268.36 231.73 58.71 o -16 4 1 8.52 -35.98 35.98 o -14 4 1 443.88 479.07 34.82 o -12 4 1 13.25 39.13 23.53 o -10 4 1 26.87 30.03 32.03 o -8 4 1 447.88 462.82 20.88 o -6 4 1 0.54 -7.32 17.39 o -4 4 1 857.81 1053.64 39.82 o -2 4 1 1424.12 1566.60 28.81 o 0 4 1 1376.01 1218.80 27.50 o 2 4 1 2046.65 2000.66 36.37 o 4 4 1 418.74 431.37 20.20 o 6 4 1 5053.51 4654.57 86.05 o 8 4 1 1567.30 1553.20 43.20 o 10 4 1 15.42 31.71 22.50 o 12 4 1 33.03 -3.03 24.14 o 14 4 1 505.44 492.02 59.00 o 16 4 1 0.17 5.17 52.02 o 18 4 1 0.73 -57.19 57.19 o 20 4 1 228.78 248.71 75.58 o 22 4 1 67.67 111.20 84.48 o -19 5 1 266.54 92.60 100.99 o -17 5 1 750.20 861.69 66.67 o -15 5 1 636.46 644.87 45.37 o -13 5 1 320.63 355.26 38.91 o -11 5 1 534.75 589.44 52.18 o -9 5 1 205.67 246.78 33.60 o -7 5 1 2760.32 2597.02 47.57 o -5 5 1 866.18 804.39 27.92 o -3 5 1 64.02 93.52 18.70 o -1 5 1 172.68 163.63 17.00 o 1 5 1 19.01 13.44 16.57 o 3 5 1 1215.95 1301.64 41.16 o 5 5 1 87.91 98.65 24.56 o 7 5 1 77.43 102.07 25.67 o 9 5 1 1481.22 1417.06 53.23 o 11 5 1 88.54 88.19 33.12 o 13 5 1 1593.38 1605.84 73.18 o 15 5 1 1008.81 1005.16 69.72 o 17 5 1 106.30 121.58 69.04 o 19 5 1 0.62 -69.59 69.59 o -16 6 1 447.19 456.87 46.09 o -14 6 1 111.18 103.26 36.60 o -12 6 1 120.76 97.05 32.08 o -10 6 1 1667.55 1614.73 43.66 o -8 6 1 178.02 200.86 27.02 o -6 6 1 116.39 131.28 24.77 o -4 6 1 4.90 3.96 22.92 o -2 6 1 37.29 12.40 21.89 o 0 6 1 245.27 238.72 25.35 o 2 6 1 182.96 165.14 27.14 o 4 6 1 867.01 960.21 37.20 o 6 6 1 47.82 -16.10 28.87 o 8 6 1 223.15 253.29 34.53 o 10 6 1 518.12 497.10 46.53 o 12 6 1 276.90 271.89 37.98 o 14 6 1 1.84 -28.75 54.19 o -9 7 1 10.72 31.60 31.18 o -7 7 1 48.81 48.54 29.94 o -5 7 1 227.19 257.71 31.89 o -3 7 1 492.12 644.52 44.53 o -1 7 1 37.63 28.96 31.42 o 1 7 1 125.46 68.11 31.63 o 3 7 1 191.05 240.34 38.04 o 5 7 1 729.52 731.32 37.69 o 7 7 1 45.20 47.40 31.02 o 9 7 1 247.55 195.20 35.49 o -26 0 2 3155.59 2933.29 230.52 o -24 0 2 75.27 26.50 99.58 o -22 0 2 120.19 188.03 101.07 o -20 0 2 1675.32 1590.84 137.61 o -18 0 2 3304.73 3242.75 124.64 o -16 0 2 237.02 232.44 45.67 o -14 0 2 78.39 73.34 63.63 o -12 0 2 499.29 701.39 45.22 o -10 0 2 2648.19 2314.92 80.80 o -8 0 2 1193.57 1107.23 45.26 o -6 0 2 71050.58 66033.11 1272.54 o -4 0 2 2738.55 2644.06 77.36 o -2 0 2 21547.15 20111.26 538.80 o 0 0 2 4650.66 4575.98 126.88 o 2 0 2 38093.77 34532.78 753.47 o 4 0 2 964.37 1074.06 86.68 o 6 0 2 2152.68 2138.47 74.11 o 8 0 2 5329.38 4929.84 149.62 o 10 0 2 8985.13 8503.12 259.85 o 12 0 2 90.32 44.04 47.83 o 14 0 2 400.37 359.26 49.41 o 16 0 2 596.36 579.88 62.65 o 18 0 2 2807.43 2932.74 189.83 o 20 0 2 435.67 457.20 115.34 o 22 0 2 142.57 181.99 117.85 o 24 0 2 170.35 40.22 123.49 o -27 1 2 130.04 149.35 95.23 o -25 1 2 350.13 259.95 86.39 o -23 1 2 0.25 -41.42 64.36 o -21 1 2 75.55 41.78 47.99 o -19 1 2 356.79 404.06 49.82 o -17 1 2 11.52 -11.54 33.64 o -15 1 2 43.12 -6.59 25.98 o -13 1 2 332.68 391.07 35.03 o -11 1 2 462.67 400.45 24.34 o -9 1 2 832.32 902.23 18.91 o -7 1 2 82.66 102.82 8.97 o -5 1 2 12210.98 11707.24 151.22 o -3 1 2 5406.06 5136.63 67.94 o -1 1 2 33929.85 30789.08 437.39 o 1 1 2 138.41 154.97 9.50 o 3 1 2 2594.87 2626.73 45.94 o 5 1 2 1394.85 1360.44 30.73 o 7 1 2 560.27 620.17 33.41 o 9 1 2 363.87 430.87 27.14 o 11 1 2 2031.60 2160.24 62.21 o 13 1 2 51.32 26.37 26.70 o 15 1 2 662.52 620.92 50.85 o 17 1 2 35.38 -4.95 40.93 o 19 1 2 569.66 535.42 60.49 o 21 1 2 305.38 293.04 80.48 o 23 1 2 37.48 -4.54 83.55 o 25 1 2 15.46 12.03 99.58 o -26 2 2 205.18 176.94 95.02 o -24 2 2 131.06 117.63 63.59 o -22 2 2 793.68 812.20 70.49 o -20 2 2 1450.95 1524.52 77.79 o -18 2 2 3008.71 3025.81 203.82 o -16 2 2 73.08 33.79 34.58 o -14 2 2 134.61 131.67 24.72 o -12 2 2 6182.76 6126.29 116.06 o -10 2 2 5730.73 5358.07 122.49 o -8 2 2 130.80 151.37 16.17 o -6 2 2 261.93 347.27 13.06 o -4 2 2 594.23 530.54 12.77 o -2 2 2 9607.43 9782.46 128.06 o 0 2 2 4197.01 3894.88 47.21 o 2 2 2 2332.89 2381.36 40.99 o 4 2 2 70.97 96.04 14.56 o 6 2 2 2525.14 2573.09 54.78 o 8 2 2 836.75 731.51 29.52 o 10 2 2 3311.07 3406.74 82.61 o 12 2 2 898.61 839.03 49.60 o 14 2 2 325.98 343.98 44.70 o 16 2 2 569.06 548.13 52.00 o 18 2 2 1900.37 1685.44 156.17 o 20 2 2 1742.22 1811.08 145.46 o 22 2 2 87.80 79.03 63.10 o 24 2 2 7.16 38.67 94.57 o -25 3 2 787.92 827.43 101.52 o -23 3 2 189.75 117.86 72.24 o -21 3 2 89.47 42.86 60.75 o -19 3 2 287.04 198.34 58.27 o -17 3 2 5.01 -37.62 37.62 o -15 3 2 680.41 705.69 35.61 o -13 3 2 546.26 548.71 36.81 o -11 3 2 0.27 10.94 17.29 o -9 3 2 1227.39 1263.01 30.32 o -7 3 2 305.70 296.51 14.41 o -5 3 2 5899.30 6149.89 92.05 o -3 3 2 154.69 126.78 10.78 o -1 3 2 11175.72 11539.00 131.82 o 1 3 2 141.10 157.05 15.19 o 3 3 2 869.82 995.15 28.41 o 5 3 2 210.50 226.56 22.57 o 7 3 2 446.92 489.60 21.76 o 9 3 2 107.05 82.94 22.13 o 11 3 2 222.81 203.03 28.35 o 13 3 2 289.82 443.67 46.01 o 15 3 2 1031.56 1014.61 107.26 o 17 3 2 722.98 665.07 71.54 o 19 3 2 298.37 220.69 108.05 o 21 3 2 0.69 12.59 68.39 o 23 3 2 76.52 124.30 82.31 o -22 4 2 6.04 33.48 70.16 o -20 4 2 863.32 695.22 80.95 o -18 4 2 562.61 557.69 67.32 o -16 4 2 173.20 172.34 38.35 o -14 4 2 25.56 -0.22 26.18 o -12 4 2 284.47 341.08 24.58 o -10 4 2 542.08 575.77 25.32 o -8 4 2 5101.85 4623.68 69.21 o -6 4 2 1305.63 1398.96 33.05 o -4 4 2 14.00 38.46 17.98 o -2 4 2 1113.01 1101.51 26.43 o 0 4 2 4345.17 4107.47 60.65 o 2 4 2 948.83 968.76 25.12 o 4 4 2 0.37 -5.38 17.22 o 6 4 2 182.29 181.04 21.73 o 8 4 2 1151.41 1182.38 38.46 o 10 4 2 1835.00 1786.55 48.41 o 12 4 2 951.90 931.61 59.01 o 14 4 2 696.59 718.37 65.32 o 16 4 2 925.06 826.48 77.11 o 18 4 2 256.55 188.26 67.42 o 20 4 2 21.75 34.40 72.56 o -21 5 2 0.08 0.92 60.51 o -19 5 2 566.81 509.61 69.90 o -17 5 2 67.75 126.34 41.33 o -15 5 2 28.49 -13.99 30.34 o -13 5 2 1427.87 1336.42 46.85 o -11 5 2 941.23 910.26 34.61 o -9 5 2 514.10 518.26 29.01 o -7 5 2 154.42 132.34 20.96 o -5 5 2 574.77 501.16 26.56 o -3 5 2 572.79 572.96 23.45 o -1 5 2 103.73 80.60 17.68 o 1 5 2 177.81 177.48 18.71 o 3 5 2 1948.88 1885.56 46.44 o 5 5 2 1050.71 1070.65 46.66 o 7 5 2 1.99 -8.56 23.85 o 9 5 2 83.16 103.07 31.27 o 11 5 2 773.87 880.19 47.83 o 13 5 2 43.12 8.00 38.31 o 15 5 2 73.84 80.16 44.29 o 17 5 2 337.90 317.73 74.45 o -16 6 2 27.62 -14.29 38.29 o -14 6 2 43.73 -12.25 35.13 o -12 6 2 244.48 239.08 39.35 o -10 6 2 402.10 377.41 30.22 o -8 6 2 57.69 93.12 24.67 o -6 6 2 2.40 -1.99 23.01 o -4 6 2 20.02 26.52 23.10 o -2 6 2 25.82 10.41 24.53 o 0 6 2 352.33 340.67 25.65 o 2 6 2 745.78 699.86 37.82 o 4 6 2 18.77 7.76 33.91 o 6 6 2 144.88 218.34 33.53 o 8 6 2 135.28 124.72 32.49 o 10 6 2 274.80 296.38 36.45 o 12 6 2 9.95 -7.03 43.83 o 14 6 2 14.81 -44.66 44.66 o -9 7 2 70.24 -21.34 31.92 o -7 7 2 555.44 569.29 36.32 o -5 7 2 66.65 27.06 30.17 o -3 7 2 37.68 48.61 36.07 o -1 7 2 111.34 113.33 32.36 o 1 7 2 19.86 17.03 32.38 o 3 7 2 389.58 355.63 46.21 o 5 7 2 51.98 28.37 33.44 o 7 7 2 80.53 125.72 35.67 o -27 1 3 119.73 136.38 90.15 o -25 1 3 1655.57 1585.38 116.18 o -23 1 3 835.73 895.44 71.75 o -21 1 3 408.40 404.48 68.73 o -19 1 3 465.90 419.00 59.67 o -17 1 3 373.31 465.81 44.66 o -15 1 3 153.99 114.97 26.11 o -13 1 3 3649.11 3567.84 65.68 o -11 1 3 976.55 939.43 23.53 o -9 1 3 2225.17 2536.35 49.12 o -7 1 3 3189.65 3221.17 57.63 o -5 1 3 52526.10 48760.28 762.67 o -3 1 3 338.46 347.37 11.65 o -1 1 3 1222.49 1337.57 32.11 o 1 1 3 6723.44 6236.89 100.53 o 3 1 3 3732.50 3704.10 49.15 o 5 1 3 69.23 120.87 12.85 o 7 1 3 3397.46 3452.31 79.34 o 9 1 3 314.54 357.33 27.33 o 11 1 3 692.11 697.84 53.19 o 13 1 3 1481.14 1488.54 58.03 o 15 1 3 4870.69 4476.13 160.91 o 17 1 3 32.69 41.78 44.81 o 19 1 3 258.74 221.97 56.30 o 21 1 3 229.59 219.32 84.56 o 23 1 3 794.38 837.95 112.71 o -26 2 3 18.76 9.54 67.38 o -24 2 3 137.45 13.34 57.45 o -22 2 3 4.69 -14.67 57.15 o -20 2 3 111.49 115.14 46.41 o -18 2 3 844.14 760.15 54.22 o -16 2 3 136.51 167.96 28.28 o -14 2 3 640.71 713.75 31.14 o -12 2 3 10.76 -11.49 13.74 o -10 2 3 0.89 8.68 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