#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:04:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180953 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203327.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_2203327_Fobs loop_ _publ_author_name 'Pei, Wen' 'Sun, Li' 'Shao, Yueshui' 'Li, Dongwei' _publ_section_title ; 2-(Benzhydrylsulfinyl)acetamide ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o372 _journal_page_last o373 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 139.336 _cell_angle_gamma 90.000 _cell_length_a 20.9611 _cell_length_b 9.7061 _cell_length_c 20.8942 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8346 _cod_data_source_file ob6340Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OB1160' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2257.22 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 10319.31 113125.10 205.30 o 6 0 0 198.07 5523.02 29.58 o 8 0 0 155.86 4885.58 35.24 o 10 0 0 4.78 96.44 35.28 o 12 0 0 220.10 8219.27 142.13 o 14 0 0 93.47 14924.03 228.64 o 16 0 0 8.06 602.36 122.28 o 2 1 0 944.88 8201.63 62.29 o 3 1 0 5679.48 21342.02 123.56 o 4 1 0 2196.63 33902.37 298.04 o 5 1 0 2272.14 70894.52 376.88 o 6 1 0 834.20 38077.81 242.57 o 7 1 0 21.46 2876.77 31.36 o 8 1 0 2275.96 62880.42 196.69 o 9 1 0 40.49 25675.42 112.48 o 10 1 0 94.44 1455.85 28.49 o 11 1 0 646.40 19487.45 132.04 o 12 1 0 71.80 2269.85 37.09 o 13 1 0 131.19 555.39 80.84 o 14 1 0 7.75 43.72 77.22 o 15 1 0 65.55 497.93 139.81 o 16 1 0 3.99 700.18 71.24 o 0 2 0 14688.21 225159.47 145.84 o 1 2 0 539.53 7020.91 34.43 o 2 2 0 530.36 18627.30 117.20 o 3 2 0 6760.48 97679.20 789.95 o 4 2 0 291.59 1122.02 11.30 o 5 2 0 145.09 2109.30 18.95 o 6 2 0 27.59 183.93 26.78 o 7 2 0 420.85 93.31 25.77 o 8 2 0 232.59 1604.35 64.78 o 9 2 0 10.44 309.65 29.94 o 10 2 0 7.74 188.08 29.24 o 11 2 0 159.37 2597.93 39.42 o 12 2 0 152.21 6928.82 64.06 o 13 2 0 57.17 1196.39 83.41 o 14 2 0 15.18 1993.48 259.15 o 15 2 0 34.98 -3.55 87.36 o 16 2 0 182.09 199.74 84.54 o 1 3 0 19.47 125.67 15.90 o 2 3 0 674.79 9890.66 48.02 o 3 3 0 704.37 1518.43 12.72 o 4 3 0 1806.10 38473.91 119.86 o 5 3 0 1537.66 5506.59 62.36 o 6 3 0 340.31 9370.49 46.74 o 7 3 0 1541.81 7810.71 140.30 o 8 3 0 819.64 3284.33 86.21 o 9 3 0 12.26 12280.94 219.03 o 10 3 0 0.50 56.48 30.48 o 11 3 0 979.15 44743.89 730.65 o 12 3 0 174.16 6968.93 54.39 o 13 3 0 141.20 1155.58 130.86 o 14 3 0 0.57 472.32 67.37 o 15 3 0 157.65 113.50 90.18 o 0 4 0 579.48 1272.09 66.66 o 1 4 0 3362.15 52011.39 150.40 o 2 4 0 271.52 2361.13 33.35 o 3 4 0 851.02 12705.88 30.43 o 4 4 0 233.38 302.94 36.09 o 5 4 0 809.51 50414.55 270.87 o 6 4 0 102.43 1240.23 24.55 o 7 4 0 0.09 540.70 18.32 o 8 4 0 56.97 2584.67 73.60 o 9 4 0 62.40 96.88 51.67 o 10 4 0 59.20 1460.01 31.75 o 11 4 0 91.05 382.49 57.54 o 12 4 0 17.04 3366.82 67.74 o 13 4 0 977.69 2314.59 65.92 o 14 4 0 0.57 2004.20 60.38 o 15 4 0 361.79 1082.18 173.75 o 1 5 0 1240.21 15275.34 73.47 o 2 5 0 443.55 10303.14 73.69 o 3 5 0 208.66 202.10 22.20 o 4 5 0 8.79 131.47 19.97 o 5 5 0 19.30 4319.59 66.44 o 6 5 0 13.48 1351.56 29.01 o 7 5 0 913.13 4943.96 88.72 o 8 5 0 242.56 6207.30 104.54 o 9 5 0 38.69 706.10 29.26 o 10 5 0 0.32 1195.10 42.16 o 11 5 0 301.82 10977.21 249.76 o 12 5 0 83.00 2251.09 73.76 o 13 5 0 116.60 1925.25 145.32 o 14 5 0 83.57 1219.42 171.79 o 0 6 0 1480.75 30582.52 93.88 o 1 6 0 260.59 11329.86 51.87 o 2 6 0 45.04 981.05 35.40 o 3 6 0 105.74 81.45 23.31 o 4 6 0 121.34 3836.17 37.10 o 5 6 0 435.10 14168.49 90.27 o 6 6 0 92.32 558.89 49.18 o 7 6 0 0.00 2061.59 179.66 o 8 6 0 74.40 540.76 18.93 o 9 6 0 11.01 15.48 13.61 o 10 6 0 181.03 1058.13 56.71 o 11 6 0 104.58 3257.60 418.81 o 12 6 0 137.90 2360.91 162.47 o 14 6 0 110.38 6228.93 203.89 o 1 7 0 320.98 223.70 27.26 o 2 7 0 427.95 7763.59 45.50 o 3 7 0 79.66 22.57 30.72 o 4 7 0 0.27 3677.79 42.45 o 5 7 0 243.62 4497.17 92.04 o 6 7 0 147.48 15720.92 183.58 o 7 7 0 945.44 9536.37 198.09 o 8 7 0 4.44 797.49 127.38 o 9 7 0 288.71 112.97 141.15 o 12 7 0 114.89 589.61 169.09 o 0 8 0 550.36 5514.92 66.23 o 1 8 0 79.44 10428.11 111.56 o 2 8 0 49.12 3632.64 43.28 o 3 8 0 23.09 159.31 26.42 o 4 8 0 52.24 148.93 30.15 o 5 8 0 284.43 2523.46 35.91 o 6 8 0 32.52 992.37 734.98 o 7 8 0 1.91 439.65 39.04 o 8 8 0 34.94 61.26 147.28 o 9 8 0 72.09 -159.53 167.38 o 11 8 0 0.13 3061.51 204.38 o 1 9 0 6.40 5898.69 80.64 o 2 9 0 248.65 4641.31 52.36 o 3 9 0 48.90 4160.59 38.61 o 4 9 0 27.11 635.88 57.78 o 5 9 0 187.74 548.85 83.27 o 6 9 0 18.10 452.56 82.95 o 7 9 0 29.54 1541.28 23.27 o 9 9 0 0.06 967.01 187.23 o 10 9 0 349.14 7038.37 203.40 o 0 10 0 205.16 2206.52 60.71 o 1 10 0 102.38 10163.74 74.70 o 2 10 0 3.52 2566.02 121.18 o 3 10 0 3.02 397.59 59.94 o 4 10 0 1.80 59.04 43.02 o 5 10 0 23.77 202.09 47.80 o 6 10 0 25.63 2974.39 145.13 o 8 10 0 0.06 1869.73 129.15 o 1 11 0 152.38 96.06 96.31 o 2 11 0 11.62 802.75 76.34 o 3 11 0 19.34 566.37 47.57 o 4 11 0 26.79 1872.30 54.18 o -15 0 1 71.50 -110.77 116.16 o -13 0 1 211.25 817.05 85.52 o -11 0 1 1.35 2791.87 61.48 o -9 0 1 84.34 4459.38 62.37 o -7 0 1 2888.21 80701.14 407.45 o -5 0 1 486.18 4240.99 62.96 o -3 0 1 13027.67 63535.60 669.16 o 3 0 1 9467.13 106924.38 876.83 o 5 0 1 1291.38 20662.96 402.03 o 7 0 1 3161.72 89164.77 890.44 o 9 0 1 145.08 1673.41 36.25 o 11 0 1 87.07 8579.34 56.54 o 13 0 1 590.89 2996.65 57.50 o 15 0 1 228.78 7654.45 139.44 o -16 1 1 15.52 2524.67 193.47 o -15 1 1 69.49 454.56 83.96 o -14 1 1 74.48 220.87 76.59 o -13 1 1 21.32 145.09 57.93 o -12 1 1 3.95 1121.40 58.08 o -11 1 1 0.57 18.00 36.50 o -10 1 1 680.33 20556.80 109.35 o -9 1 1 20.42 85.64 24.35 o -8 1 1 383.02 8991.81 33.93 o -7 1 1 25.68 83.26 25.51 o -6 1 1 49.97 4540.75 31.36 o -5 1 1 2.27 2516.22 32.28 o -4 1 1 8073.32 111378.57 433.98 o -3 1 1 6730.13 207395.48 867.16 o 1 1 1 15.34 30917.31 3582.19 o 2 1 1 6416.97 125723.05 1206.72 o 3 1 1 8785.54 40318.44 474.96 o 4 1 1 6751.74 66608.98 303.20 o 5 1 1 288.36 41091.52 89.73 o 6 1 1 236.93 11617.24 36.06 o 7 1 1 107.86 844.17 32.61 o 8 1 1 380.62 49830.04 136.86 o 9 1 1 12.66 204.53 27.70 o 10 1 1 969.38 13315.57 71.40 o 11 1 1 521.60 4221.35 33.77 o 12 1 1 81.50 67.00 36.02 o 13 1 1 68.76 1216.68 37.53 o 14 1 1 2.04 97.27 44.84 o 15 1 1 15.04 144.06 50.12 o -16 2 1 0.36 16.57 85.08 o -15 2 1 0.06 848.86 81.22 o -14 2 1 58.24 367.17 64.22 o -13 2 1 0.90 611.44 67.62 o -12 2 1 18.85 189.05 47.75 o -11 2 1 125.10 879.84 50.57 o -10 2 1 100.61 7696.49 78.70 o -9 2 1 213.55 18451.29 70.53 o -8 2 1 37.13 13663.26 247.83 o -7 2 1 418.51 11775.64 153.65 o -6 2 1 1004.25 17523.57 156.85 o -5 2 1 3343.14 75018.88 392.35 o -4 2 1 202.74 4645.94 47.92 o -3 2 1 142.27 908.62 10.95 o -2 2 1 1963.28 4237.93 57.24 o -1 2 1 6.82 36.31 19.94 o 0 2 1 1042.41 24165.36 79.22 o 1 2 1 5.62 253.74 13.28 o 2 2 1 1730.32 164878.25 559.07 o 3 2 1 540.04 1359.76 16.09 o 4 2 1 481.51 10661.85 55.63 o 5 2 1 3567.26 148465.41 1344.94 o 6 2 1 2614.89 52190.80 379.01 o 7 2 1 381.78 31022.82 76.50 o 8 2 1 1771.79 64.50 18.43 o 9 2 1 386.81 5378.41 28.94 o 10 2 1 129.52 5927.94 40.34 o 11 2 1 86.63 381.44 32.99 o 12 2 1 3.97 346.05 30.84 o 13 2 1 140.26 1383.27 48.46 o 14 2 1 0.12 1102.04 103.07 o 15 2 1 0.76 1708.63 87.43 o -16 3 1 0.20 3481.08 185.02 o -15 3 1 271.10 196.11 114.77 o -14 3 1 364.62 318.59 69.36 o -13 3 1 62.48 110.77 72.05 o -12 3 1 286.44 506.81 70.11 o -11 3 1 176.81 3901.97 91.41 o -10 3 1 81.21 293.30 66.05 o -9 3 1 65.06 756.66 33.43 o -8 3 1 85.51 66.14 47.33 o -7 3 1 107.14 46.75 44.85 o -6 3 1 402.54 27360.74 145.10 o -5 3 1 181.23 1204.93 34.33 o -4 3 1 673.95 23112.86 384.34 o -3 3 1 1169.43 3970.01 38.85 o -2 3 1 1089.52 4776.44 35.69 o -1 3 1 1498.94 82.48 17.00 o 0 3 1 0.09 1338.76 16.81 o 1 3 1 218.59 3968.17 35.01 o 2 3 1 2697.44 18083.32 2677.18 o 3 3 1 1071.45 6011.89 53.90 o 4 3 1 260.51 376.68 23.07 o 5 3 1 0.02 7727.43 55.19 o 6 3 1 202.57 842.29 23.56 o 7 3 1 206.06 884.86 29.38 o 8 3 1 504.72 8430.45 58.49 o 9 3 1 66.59 1635.00 39.82 o 10 3 1 120.66 4388.99 64.48 o 11 3 1 62.24 1800.90 34.09 o 12 3 1 81.75 3708.04 34.71 o 13 3 1 49.57 2483.41 43.32 o 14 3 1 348.98 5683.75 109.36 o 15 3 1 42.81 2.77 74.68 o -14 4 1 37.67 104.40 165.42 o -13 4 1 6.81 849.68 89.67 o -12 4 1 17.65 -7.98 81.56 o -11 4 1 144.15 597.40 41.07 o -10 4 1 88.38 942.99 42.89 o -9 4 1 83.47 29866.45 585.60 o -8 4 1 45.68 116.69 32.15 o -7 4 1 519.90 10483.02 167.66 o -6 4 1 34.29 812.76 18.15 o -5 4 1 408.89 9431.31 35.94 o -4 4 1 2.66 5701.49 78.66 o -3 4 1 1485.30 34452.11 158.67 o -2 4 1 1091.50 5661.96 54.76 o -1 4 1 32.36 179.05 22.19 o 0 4 1 1.96 774.33 23.25 o 1 4 1 21.88 679.61 20.15 o 2 4 1 30.76 1111.07 22.42 o 3 4 1 2620.89 14322.26 122.26 o 4 4 1 1.19 1098.72 23.75 o 5 4 1 320.30 64998.32 365.31 o 6 4 1 852.60 39976.60 195.82 o 7 4 1 700.09 11078.41 33.96 o 8 4 1 1099.22 2450.17 68.49 o 9 4 1 91.84 224.29 25.28 o 10 4 1 21.83 4516.90 63.35 o 11 4 1 4.56 256.73 32.18 o 12 4 1 283.12 103.09 34.34 o 13 4 1 2.46 170.40 79.87 o 14 4 1 29.22 3467.09 136.26 o -13 5 1 29.36 439.78 149.61 o -12 5 1 440.28 449.68 34.80 o -11 5 1 5.46 190.19 86.51 o -10 5 1 9.21 56.46 132.33 o -9 5 1 2.82 65.54 35.87 o -8 5 1 82.43 3458.94 60.15 o -7 5 1 194.96 395.52 43.28 o -6 5 1 57.11 55.05 18.22 o -5 5 1 3.42 171.67 17.65 o -4 5 1 15.17 361.12 45.81 o -3 5 1 35.87 5347.64 69.24 o -2 5 1 127.66 1864.05 100.64 o -1 5 1 2.14 42.50 21.79 o 0 5 1 171.06 3978.60 34.68 o 1 5 1 259.22 6298.06 45.33 o 2 5 1 268.98 14164.69 131.67 o 3 5 1 57.03 5185.32 40.15 o 4 5 1 565.76 16141.21 120.37 o 5 5 1 768.59 6173.47 39.47 o 6 5 1 184.53 22768.97 151.81 o 7 5 1 84.21 15494.55 81.20 o 8 5 1 74.12 318.26 26.79 o 9 5 1 195.09 129.43 58.36 o 10 5 1 13.56 747.18 28.42 o 11 5 1 243.03 235.18 31.98 o 12 5 1 796.33 3749.91 143.94 o 13 5 1 590.82 6283.87 62.98 o 14 5 1 284.71 4397.01 289.17 o -11 6 1 21.33 248.00 149.98 o -10 6 1 49.35 5530.76 183.79 o -9 6 1 6.10 8041.89 161.00 o -8 6 1 46.10 80.89 100.60 o -7 6 1 5.00 3903.31 128.41 o -6 6 1 135.27 2307.87 75.30 o -5 6 1 523.83 2685.51 56.89 o -4 6 1 452.47 10009.79 87.53 o -3 6 1 197.03 132.18 40.27 o -2 6 1 365.11 402.53 31.28 o -1 6 1 12.22 145.43 32.44 o 0 6 1 86.79 339.94 22.65 o 1 6 1 69.64 1167.63 26.67 o 2 6 1 85.25 2900.84 30.97 o 3 6 1 39.65 9147.63 450.70 o 4 6 1 10.05 1994.49 31.81 o 5 6 1 262.12 18306.76 90.33 o 6 6 1 57.66 1698.25 45.42 o 7 6 1 20.89 748.84 30.92 o 8 6 1 0.20 1091.54 77.68 o 9 6 1 111.48 801.65 85.09 o 10 6 1 117.82 574.40 49.85 o 11 6 1 4.90 348.00 43.44 o 12 6 1 929.77 2500.70 160.76 o 13 6 1 490.60 1333.86 169.58 o -10 7 1 35.89 124.15 115.73 o -9 7 1 204.04 217.86 147.77 o -8 7 1 36.34 5656.83 92.18 o -7 7 1 243.95 -134.78 134.78 o -6 7 1 0.28 1707.09 123.27 o -5 7 1 215.37 3056.49 27.71 o -4 7 1 752.88 6444.06 102.86 o -3 7 1 12.56 2421.42 49.08 o -2 7 1 128.51 772.66 29.48 o -1 7 1 33.02 472.45 22.37 o 0 7 1 16.89 9012.63 67.51 o 1 7 1 64.70 716.74 27.91 o 2 7 1 0.48 18948.71 105.12 o 3 7 1 6.88 2100.67 54.01 o 4 7 1 272.77 16499.51 185.25 o 5 7 1 690.60 10166.20 130.09 o 6 7 1 12.20 6502.45 105.79 o 7 7 1 183.74 3023.70 40.15 o 8 7 1 51.76 673.91 32.70 o 9 7 1 98.75 4112.82 231.21 o 10 7 1 5.93 512.42 24.51 o 11 7 1 524.98 803.76 130.90 o -9 8 1 16.47 4147.15 174.24 o -8 8 1 3.48 3864.90 120.62 o -7 8 1 0.93 747.19 152.67 o -6 8 1 30.60 1404.51 98.24 o -5 8 1 66.36 10909.36 42.88 o -4 8 1 267.10 6895.26 166.88 o -3 8 1 8.21 546.26 71.91 o -2 8 1 53.37 482.33 41.65 o -1 8 1 110.49 169.02 42.74 o 0 8 1 205.56 3369.33 32.81 o 1 8 1 20.04 2171.33 32.22 o 2 8 1 31.34 804.99 32.05 o 3 8 1 211.09 3346.78 41.39 o 4 8 1 22.20 6012.39 76.85 o 5 8 1 326.54 8533.25 72.04 o 6 8 1 29.57 6454.96 110.89 o 7 8 1 74.34 335.04 37.78 o 8 8 1 280.07 1465.38 59.40 o 9 8 1 6.58 1193.78 129.12 o 10 8 1 164.32 706.26 150.22 o 11 8 1 417.47 -168.60 168.60 o -11 9 1 57.96 779.54 196.29 o -8 9 1 1.48 352.15 164.44 o -7 9 1 39.05 22.30 151.69 o -6 9 1 50.74 730.08 105.14 o -5 9 1 8.33 1405.07 76.57 o -4 9 1 140.97 3258.21 45.42 o -3 9 1 34.35 1016.81 59.57 o -2 9 1 245.48 1259.24 44.66 o -1 9 1 84.99 599.18 41.15 o 0 9 1 57.77 112.96 35.77 o 1 9 1 97.80 27093.04 136.50 o 2 9 1 84.40 2848.99 39.37 o 3 9 1 19.37 372.54 32.25 o 4 9 1 91.52 3880.45 54.18 o 5 9 1 4.88 837.69 43.79 o 6 9 1 157.53 810.60 38.08 o 7 9 1 69.51 3277.66 81.36 o 8 9 1 4.42 765.23 37.18 o -6 10 1 73.49 8347.48 138.44 o -5 10 1 21.14 366.85 149.98 o -4 10 1 113.93 7267.95 270.33 o -3 10 1 205.75 867.62 39.40 o -2 10 1 147.79 381.07 66.66 o -1 10 1 24.78 381.13 54.89 o 0 10 1 41.60 208.97 47.68 o 1 10 1 0.38 2214.47 46.33 o 2 10 1 223.06 5239.76 89.96 o 3 10 1 0.09 260.31 41.45 o 4 10 1 67.22 738.74 41.67 o 5 10 1 13.64 2843.43 78.91 o 6 10 1 68.11 7366.12 58.20 o 7 10 1 0.20 1456.14 187.89 o -5 11 1 79.26 955.99 117.04 o -3 11 1 56.75 378.67 60.59 o -2 11 1 0.44 618.92 58.08 o -1 11 1 135.11 46.92 69.27 o 0 11 1 70.64 87.34 59.81 o 1 11 1 19.17 9286.79 135.27 o 3 11 1 123.04 589.43 76.00 o 4 11 1 105.11 227.45 48.31 o -16 0 2 2.18 1628.18 133.80 o -14 0 2 3.58 9544.59 149.73 o -12 0 2 17.70 16.65 64.55 o -10 0 2 620.41 23917.56 143.49 o -8 0 2 793.87 10358.67 87.85 o -6 0 2 44.64 42465.07 1085.70 o -4 0 2 5703.92 230838.09 960.91 o 2 0 2 6785.70 23.08 19.36 o 4 0 2 10934.77 234614.14 1405.78 o 6 0 2 961.08 24070.34 72.56 o 8 0 2 585.86 23222.57 57.53 o 10 0 2 39.38 291.43 38.35 o 12 0 2 181.25 765.48 47.89 o 14 0 2 29.26 142.02 54.61 o -16 1 2 0.94 -82.36 90.66 o -15 1 2 7.60 153.89 106.48 o -14 1 2 7.57 260.72 108.51 o -13 1 2 5.29 3173.46 72.07 o -12 1 2 15.57 570.33 64.62 o -11 1 2 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