#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228472.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228472_Fobs loop_ _publ_author_name 'Xiao, Shude' 'Charpentier, Paul A.' _publ_section_title ; 2-[(Isopropoxycarbonothioyl)sulfanyl]acetic acid ; _journal_coeditor_code NG5039 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3103 _journal_volume 66 _journal_year 2010 _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 90.294 _cell_angle_gamma 90.000 _cell_length_a 5.0092 _cell_length_b 7.7119 _cell_length_c 23.8679 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7801 _[local]_cod_data_source_file ng5039Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B10084_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.19 _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 2 0 0 1404.91 1395.14 37.71 o 4 0 0 0.18 14.46 22.20 o 6 0 0 42.02 15.35 43.65 o 1 1 0 203.80 213.10 6.28 o 2 1 0 208.54 233.01 8.18 o 3 1 0 408.31 429.53 13.20 o 4 1 0 34.12 123.40 10.37 o 5 1 0 255.73 298.30 19.83 o 6 1 0 1.79 61.73 23.51 o 0 2 0 1039.32 1088.97 15.82 o 1 2 0 535.79 575.89 11.44 o 2 2 0 4503.66 4549.30 37.49 o 3 2 0 119.90 125.29 9.51 o 4 2 0 806.08 830.30 17.72 o 5 2 0 40.22 79.72 17.43 o 6 2 0 2.36 39.65 33.63 o 1 3 0 4869.31 4990.04 42.98 o 2 3 0 431.10 441.14 13.70 o 3 3 0 94.01 103.82 11.10 o 4 3 0 8.77 30.60 18.30 o 5 3 0 13.44 49.76 19.24 o 6 3 0 28.02 33.35 23.05 o 0 4 0 2636.03 2830.37 40.22 o 1 4 0 298.66 311.05 12.36 o 2 4 0 6.04 2.75 12.57 o 3 4 0 26.35 42.01 20.75 o 4 4 0 784.53 804.61 32.37 o 5 4 0 0.72 14.85 19.62 o 1 5 0 13.72 10.24 8.96 o 2 5 0 1.80 -13.59 13.59 o 3 5 0 241.33 293.26 22.10 o 4 5 0 53.62 46.28 19.33 o 5 5 0 184.70 204.56 24.79 o 0 6 0 4896.81 5106.96 99.23 o 1 6 0 490.85 454.03 17.11 o 2 6 0 13.04 2.11 16.13 o 3 6 0 1.63 19.45 23.25 o 4 6 0 5.74 25.14 20.57 o 5 6 0 4.63 43.63 37.33 o 1 7 0 5.88 11.20 14.12 o 2 7 0 13.90 30.68 19.45 o 3 7 0 141.10 124.55 43.16 o 4 7 0 54.58 78.90 28.73 o 0 8 0 193.34 172.96 56.74 o 1 8 0 4.88 29.38 30.40 o 2 8 0 353.26 384.76 27.11 o 3 8 0 53.79 52.99 29.43 o 1 9 0 598.06 605.10 34.99 o 2 9 0 223.04 186.37 33.08 o -5 0 1 81.68 81.87 19.49 o -3 0 1 10.39 11.28 11.34 o -1 0 1 9.25 -5.12 10.24 o 1 0 1 3282.79 3254.30 33.93 o 3 0 1 4127.79 4076.46 60.86 o 5 0 1 210.54 293.03 27.85 o -6 1 1 0.09 11.41 18.83 o -5 1 1 467.94 487.99 23.20 o -4 1 1 1368.59 1425.09 23.03 o -3 1 1 559.07 576.91 14.53 o -2 1 1 1582.38 1545.55 20.29 o -1 1 1 797.17 769.34 11.88 o 0 1 1 1412.58 1506.43 13.33 o 1 1 1 3727.06 3644.05 26.08 o 2 1 1 1617.25 1582.30 25.94 o 3 1 1 1.51 7.63 10.39 o 4 1 1 548.00 574.03 14.38 o 5 1 1 14.48 44.79 12.67 o 6 1 1 200.76 180.10 26.44 o -6 2 1 15.34 29.94 19.50 o -5 2 1 701.70 685.63 29.37 o -4 2 1 60.12 87.94 9.59 o -3 2 1 302.30 307.49 10.96 o -2 2 1 4.42 -3.57 7.06 o -1 2 1 6050.50 6169.18 50.70 o 0 2 1 561.50 634.95 10.03 o 1 2 1 709.08 745.03 11.66 o 2 2 1 235.21 226.70 9.02 o 3 2 1 102.44 101.12 7.63 o 4 2 1 277.97 308.41 16.36 o 5 2 1 103.61 117.52 21.83 o 6 2 1 5.30 2.29 22.84 o -6 3 1 2.31 -2.64 29.50 o -5 3 1 29.62 61.18 16.75 o -4 3 1 88.34 113.19 23.94 o -3 3 1 217.72 240.32 12.77 o -2 3 1 32.41 58.26 8.12 o -1 3 1 75.15 103.33 6.33 o 0 3 1 269.36 295.54 7.67 o 1 3 1 274.40 300.67 8.99 o 2 3 1 1152.48 1147.77 21.63 o 3 3 1 184.31 225.39 13.31 o 4 3 1 2098.85 2093.35 62.18 o 5 3 1 62.80 53.89 20.48 o 6 3 1 92.72 79.29 24.98 o -5 4 1 24.92 55.74 20.50 o -4 4 1 106.15 141.46 19.62 o -3 4 1 60.59 72.48 15.38 o -2 4 1 234.95 263.93 29.57 o -1 4 1 2411.14 2554.18 27.37 o 0 4 1 10.40 -1.77 6.79 o 1 4 1 97.89 95.85 9.13 o 2 4 1 220.07 209.71 16.91 o 3 4 1 16.89 42.77 15.89 o 4 4 1 344.22 366.07 28.10 o 5 4 1 4.22 28.00 19.89 o -5 5 1 120.30 144.92 29.74 o -4 5 1 464.75 464.53 26.74 o -3 5 1 117.43 109.87 17.77 o -2 5 1 285.76 254.54 18.54 o -1 5 1 532.76 509.35 16.31 o 0 5 1 916.42 981.74 24.73 o 1 5 1 195.24 197.67 11.73 o 2 5 1 113.96 109.12 14.16 o 3 5 1 858.91 872.36 40.66 o 4 5 1 88.97 105.71 20.38 o 5 5 1 0.01 25.11 21.14 o -5 6 1 12.80 -2.09 27.45 o -4 6 1 3.27 14.76 23.20 o -3 6 1 86.59 70.91 24.37 o -2 6 1 0.58 -15.27 15.27 o -1 6 1 67.03 68.25 11.43 o 0 6 1 37.96 43.17 12.92 o 1 6 1 665.36 711.03 32.54 o 2 6 1 266.58 252.91 18.40 o 3 6 1 1339.25 1292.98 38.35 o 4 6 1 12.21 8.43 19.66 o 5 6 1 71.70 45.09 29.05 o -4 7 1 494.27 464.08 39.80 o -3 7 1 443.06 460.38 28.18 o -2 7 1 177.71 165.05 21.22 o -1 7 1 392.50 404.25 27.55 o 0 7 1 255.54 310.83 23.20 o 1 7 1 86.98 82.01 12.61 o 2 7 1 276.85 262.76 20.30 o 3 7 1 29.89 54.43 20.68 o 4 7 1 314.54 343.20 36.99 o -3 8 1 0.58 -26.24 26.24 o -2 8 1 0.45 8.50 45.15 o -1 8 1 750.72 783.34 42.87 o 0 8 1 168.60 186.86 18.68 o 1 8 1 321.17 386.46 44.54 o 2 8 1 48.75 66.89 18.65 o 3 8 1 21.38 -5.20 32.36 o -2 9 1 5.94 -27.80 27.80 o -1 9 1 26.90 15.47 21.80 o 0 9 1 11.25 1.51 28.89 o 1 9 1 158.37 147.58 34.82 o 2 9 1 227.15 207.98 37.78 o -6 0 2 642.40 692.37 65.02 o -4 0 2 827.04 868.50 52.66 o -2 0 2 799.43 688.49 22.85 o 0 0 2 3637.84 3312.91 43.49 o 2 0 2 880.32 763.40 45.54 o 4 0 2 27.69 45.93 9.98 o 6 0 2 38.47 -3.91 41.24 o -6 1 2 13.36 9.34 19.33 o -5 1 2 220.37 241.26 15.88 o -4 1 2 257.38 262.52 12.17 o -3 1 2 964.30 1032.54 18.09 o -2 1 2 1335.41 1285.93 20.95 o -1 1 2 7128.36 7031.98 72.74 o 0 1 2 70.21 84.06 4.37 o 1 1 2 9.72 15.10 3.71 o 2 1 2 696.70 618.06 16.94 o 3 1 2 1807.69 1863.43 20.53 o 4 1 2 237.08 259.31 16.60 o 5 1 2 10.01 20.27 15.84 o 6 1 2 22.58 61.45 23.40 o -6 2 2 43.56 15.73 28.63 o -5 2 2 3.16 62.59 15.72 o -4 2 2 0.00 6.87 8.86 o -3 2 2 183.71 198.16 10.84 o -2 2 2 156.27 146.37 9.10 o -1 2 2 121.17 144.03 6.83 o 0 2 2 2764.79 2855.42 26.32 o 1 2 2 180.65 173.90 8.59 o 2 2 2 1102.29 1099.46 17.69 o 3 2 2 448.25 425.38 16.19 o 4 2 2 181.74 193.41 16.99 o 5 2 2 210.20 206.68 24.40 o 6 2 2 8.28 16.05 23.71 o -6 3 2 17.44 14.40 23.22 o -5 3 2 1430.12 1463.01 46.97 o -4 3 2 195.81 186.09 23.00 o -3 3 2 149.48 171.40 8.59 o -2 3 2 116.38 112.24 10.65 o -1 3 2 208.55 256.47 8.05 o 0 3 2 364.59 399.67 10.44 o 1 3 2 725.08 782.98 20.12 o 2 3 2 0.03 -9.12 9.12 o 3 3 2 474.48 474.52 15.57 o 4 3 2 59.61 191.58 30.18 o 5 3 2 372.37 337.73 27.35 o 6 3 2 0.08 -17.40 22.98 o -5 4 2 4.38 29.66 19.09 o -4 4 2 12.00 44.85 23.98 o -3 4 2 26.12 32.99 16.29 o -2 4 2 847.51 806.28 21.53 o -1 4 2 112.59 148.24 11.04 o 0 4 2 1980.55 2176.39 25.81 o 1 4 2 1306.12 1238.37 27.73 o 2 4 2 982.94 961.21 24.11 o 3 4 2 630.32 624.72 23.11 o 4 4 2 248.12 276.43 23.08 o 5 4 2 127.69 125.17 27.66 o -5 5 2 112.76 113.69 29.59 o -4 5 2 72.93 56.38 19.09 o -3 5 2 657.44 698.49 28.68 o -2 5 2 57.73 43.77 14.13 o -1 5 2 2124.32 2125.67 31.28 o 0 5 2 35.46 37.86 11.07 o 1 5 2 561.10 552.87 17.09 o 2 5 2 8.52 3.65 12.03 o 3 5 2 720.57 694.14 29.17 o 4 5 2 159.32 161.34 21.87 o 5 5 2 43.88 37.28 25.13 o -5 6 2 14.25 33.48 28.84 o -4 6 2 373.62 393.42 61.26 o -3 6 2 0.28 7.95 22.32 o -2 6 2 331.15 335.71 21.86 o -1 6 2 9.74 30.05 16.46 o 0 6 2 293.15 292.25 17.04 o 1 6 2 0.50 1.10 10.03 o 2 6 2 226.25 240.11 18.53 o 3 6 2 215.51 251.90 30.92 o 4 6 2 50.05 30.26 21.29 o 5 6 2 25.45 2.44 28.09 o -4 7 2 7.10 45.68 28.44 o -3 7 2 75.83 96.23 28.71 o -2 7 2 21.89 -2.75 17.51 o -1 7 2 214.34 242.20 23.20 o 0 7 2 407.72 441.95 21.29 o 1 7 2 333.93 361.91 22.69 o 2 7 2 266.22 293.75 21.46 o 3 7 2 473.23 478.30 37.46 o 4 7 2 41.89 44.74 28.50 o -3 8 2 154.88 187.69 33.58 o -2 8 2 131.97 158.35 41.24 o -1 8 2 62.67 61.19 25.03 o 0 8 2 368.74 423.14 23.04 o 1 8 2 3.43 -7.15 19.99 o 2 8 2 126.81 148.31 19.94 o 3 8 2 1.08 58.73 28.50 o -2 9 2 45.17 38.68 30.35 o -1 9 2 135.73 128.46 25.51 o 0 9 2 8.11 -16.57 31.91 o 1 9 2 3.23 -21.63 21.63 o 2 9 2 0.07 18.01 22.78 o -5 0 3 24.91 48.04 18.38 o -3 0 3 1308.34 1238.34 36.85 o -1 0 3 30691.95 30102.99 703.81 o 1 0 3 56.40 60.03 5.68 o 3 0 3 177.14 217.06 13.28 o 5 0 3 27.34 62.58 18.13 o -6 1 3 93.10 116.68 22.38 o -5 1 3 43.93 52.63 11.90 o -4 1 3 113.95 138.72 10.80 o -3 1 3 18.84 39.04 8.70 o -2 1 3 63.36 47.96 8.10 o -1 1 3 77.53 92.16 12.23 o 0 1 3 3333.30 3295.37 32.65 o 1 1 3 19.54 20.79 3.69 o 2 1 3 1095.75 1060.05 14.75 o 3 1 3 28.94 73.71 11.16 o 4 1 3 134.20 163.15 11.14 o 5 1 3 1.75 54.09 19.12 o 6 1 3 130.09 165.35 25.07 o -6 2 3 2.03 23.10 19.41 o -5 2 3 570.75 566.16 30.81 o -4 2 3 59.68 67.58 10.10 o -3 2 3 381.25 419.57 14.32 o -2 2 3 309.90 345.92 13.42 o -1 2 3 1032.32 1090.01 30.41 o 0 2 3 28.78 26.70 6.02 o 1 2 3 4297.72 4356.22 38.09 o 2 2 3 389.43 373.41 11.44 o 3 2 3 935.17 930.28 19.67 o 4 2 3 22.21 35.26 9.85 o 5 2 3 74.92 63.59 21.68 o 6 2 3 68.61 77.71 24.93 o -6 3 3 73.27 64.37 24.18 o -5 3 3 5.51 2.71 18.21 o -4 3 3 127.57 98.72 16.34 o -3 3 3 1.90 7.27 9.30 o -2 3 3 5490.62 5274.51 65.02 o -1 3 3 237.16 239.82 8.42 o 0 3 3 4870.79 5203.23 42.30 o 1 3 3 8.90 12.14 6.62 o 2 3 3 516.17 512.67 14.01 o 3 3 3 0.23 41.44 9.91 o 4 3 3 33.62 32.99 16.21 o 5 3 3 50.10 80.40 21.72 o 6 3 3 68.89 72.73 25.38 o -5 4 3 99.78 135.06 21.34 o -4 4 3 51.75 54.94 17.18 o -3 4 3 53.29 90.26 36.46 o -2 4 3 89.71 100.17 8.54 o -1 4 3 1305.72 1378.23 20.13 o 0 4 3 183.15 209.55 9.35 o 1 4 3 1285.68 1326.39 22.91 o 2 4 3 801.10 740.30 37.35 o 3 4 3 968.27 988.91 27.64 o 4 4 3 296.62 300.45 23.83 o 5 4 3 83.90 125.61 23.95 o -5 5 3 24.36 38.64 27.45 o -4 5 3 23.71 17.30 17.72 o -3 5 3 76.50 124.81 21.60 o -2 5 3 1.51 6.93 13.28 o -1 5 3 22.59 24.32 8.18 o 0 5 3 2287.42 2363.38 34.29 o 1 5 3 6.36 0.39 12.59 o 2 5 3 823.96 780.81 27.20 o 3 5 3 15.71 26.76 21.21 o 4 5 3 119.22 146.78 22.07 o 5 5 3 7.48 39.26 41.54 o -5 6 3 8.33 97.79 30.53 o -4 6 3 125.62 155.88 30.12 o -3 6 3 244.33 276.91 21.92 o -2 6 3 218.75 201.93 19.52 o -1 6 3 3853.60 3828.20 112.28 o 0 6 3 449.37 455.52 24.77 o 1 6 3 6.04 0.99 11.27 o 2 6 3 492.94 454.73 21.99 o 3 6 3 17.38 16.13 18.82 o 4 6 3 66.22 73.74 22.13 o 5 6 3 29.49 29.67 28.95 o -4 7 3 151.48 164.77 32.61 o -3 7 3 7.61 23.92 25.44 o -2 7 3 86.57 109.48 19.15 o -1 7 3 5.17 3.37 17.49 o 0 7 3 12.74 0.53 13.57 o 1 7 3 0.31 -11.11 11.11 o 2 7 3 69.14 96.12 17.94 o 3 7 3 140.16 183.57 33.86 o 4 7 3 37.98 17.66 21.46 o -3 8 3 14.49 14.60 27.94 o -2 8 3 0.42 16.61 26.03 o -1 8 3 87.16 82.45 21.44 o 0 8 3 6.64 8.02 15.25 o 1 8 3 473.68 545.28 31.96 o 2 8 3 50.53 52.61 18.37 o 3 8 3 285.44 271.57 27.54 o -2 9 3 469.12 453.29 64.57 o -1 9 3 56.42 61.33 27.83 o 0 9 3 177.72 194.39 33.21 o 1 9 3 91.24 125.28 33.36 o 2 9 3 2.17 12.36 22.81 o -6 0 4 1.41 18.35 27.85 o -4 0 4 140.89 160.01 14.80 o -2 0 4 727.39 681.38 37.03 o 0 0 4 2765.85 2635.55 32.08 o 2 0 4 5132.47 5059.31 60.36 o 4 0 4 128.86 183.09 25.20 o 6 0 4 106.72 21.67 46.06 o -6 1 4 38.72 22.70 19.18 o -5 1 4 474.67 472.54 17.12 o -4 1 4 7.68 20.66 9.36 o -3 1 4 1327.13 1290.64 22.88 o -2 1 4 4.38 0.29 7.76 o -1 1 4 1350.71 1336.16 23.86 o 0 1 4 2453.60 2362.98 24.90 o 1 1 4 1813.86 1768.43 17.16 o 2 1 4 858.68 846.74 15.66 o 3 1 4 682.14 707.39 13.45 o 4 1 4 76.02 84.41 9.86 o 5 1 4 503.63 596.69 31.60 o 6 1 4 18.42 28.05 23.32 o -6 2 4 207.52 221.65 23.16 o -5 2 4 61.32 55.21 16.04 o -4 2 4 2.52 8.55 10.64 o -3 2 4 396.85 404.71 20.75 o -2 2 4 1269.91 1189.60 23.72 o -1 2 4 484.09 499.77 12.11 o 0 2 4 301.88 335.80 10.77 o 1 2 4 538.10 557.44 18.75 o 2 2 4 1065.04 1065.73 14.91 o 3 2 4 62.46 78.54 7.99 o 4 2 4 782.88 832.11 21.83 o 5 2 4 4.06 14.56 20.10 o 6 2 4 407.55 425.36 32.50 o -6 3 4 0.27 45.18 44.85 o -5 3 4 11.42 -9.60 15.53 o -4 3 4 4.22 -10.23 10.23 o -3 3 4 63.80 47.96 8.90 o -2 3 4 187.40 212.15 12.97 o -1 3 4 948.91 1046.18 17.04 o 0 3 4 147.68 174.94 7.85 o 1 3 4 5656.13 5961.58 125.96 o 2 3 4 61.05 80.14 7.80 o 3 3 4 1630.77 1608.90 29.25 o 4 3 4 0.01 19.38 16.47 o 5 3 4 6.83 19.74 20.85 o 6 3 4 10.91 10.56 24.57 o -5 4 4 243.73 231.52 20.32 o -4 4 4 125.82 127.91 19.14 o -3 4 4 816.83 778.55 40.78 o -2 4 4 1512.15 1481.28 22.26 o -1 4 4 542.57 541.46 18.20 o 0 4 4 554.81 572.83 14.29 o 1 4 4 16.84 8.90 8.00 o 2 4 4 199.19 191.29 15.88 o 3 4 4 175.45 199.78 12.52 o 4 4 4 146.39 172.94 20.77 o 5 4 4 0.02 -4.95 21.53 o -5 5 4 362.43 368.51 36.18 o -4 5 4 3.37 21.54 21.54 o -3 5 4 533.33 542.77 26.29 o -2 5 4 661.10 643.46 16.10 o -1 5 4 1619.50 1584.65 28.48 o 0 5 4 344.66 382.36 15.47 o 1 5 4 231.69 229.18 12.54 o 2 5 4 1023.85 1000.47 27.69 o 3 5 4 114.79 92.76 18.94 o 4 5 4 22.47 50.64 20.10 o 5 5 4 207.49 246.49 33.42 o -5 6 4 21.77 97.17 30.64 o -4 6 4 0.48 15.01 39.74 o -3 6 4 215.74 206.07 20.49 o -2 6 4 1.55 3.58 14.74 o -1 6 4 521.54 498.79 29.45 o 0 6 4 1011.03 1071.23 27.69 o 1 6 4 0.36 -9.94 9.94 o 2 6 4 2177.83 2141.30 67.56 o 3 6 4 97.06 114.15 21.25 o 4 6 4 0.62 -5.80 20.32 o 5 6 4 15.33 39.30 28.77 o -4 7 4 221.72 238.90 48.77 o -3 7 4 272.19 285.73 34.50 o -2 7 4 196.30 204.92 28.81 o -1 7 4 1.66 23.00 18.20 o 0 7 4 154.41 163.11 16.70 o 1 7 4 12.22 9.04 11.72 o 2 7 4 137.72 133.00 18.61 o 3 7 4 175.54 201.48 25.42 o 4 7 4 160.30 172.29 25.76 o -3 8 4 74.18 76.32 29.27 o -2 8 4 585.10 564.48 48.92 o -1 8 4 87.88 81.14 26.74 o 0 8 4 10.02 9.49 15.03 o 1 8 4 190.80 218.16 21.19 o 2 8 4 37.55 30.08 18.56 o 3 8 4 10.71 -18.11 21.06 o -2 9 4 57.87 55.79 29.57 o -1 9 4 4.01 47.16 27.27 o 0 9 4 187.85 130.36 32.35 o 1 9 4 372.23 382.19 30.77 o 2 9 4 3.25 18.76 21.94 o -5 0 5 3.27 -12.63 13.79 o -3 0 5 426.04 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