#------------------------------------------------------------------------------ #$Date: 2019-04-05 12:48:19 +0300 (Fri, 05 Apr 2019) $ #$Revision: 214500 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242891.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_2242891 _cell_angle_alpha 90.000 _cell_angle_beta 91.138 _cell_angle_gamma 90.000 _cell_length_a 7.1308 _cell_length_b 5.7245 _cell_length_c 8.3760 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.6999 _cod_data_source_file jj221014-disulphone-phase2sup3.hkl _cod_data_source_block 14-disulphone-phase2 _shelx_title ' 14-Disulphone-Phase2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 79.97 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 3739.34 3562.52 20.91 o 4 0 0 122.48 120.61 1.89 o 6 0 0 961.08 966.13 9.24 o 8 0 0 375.27 391.84 10.37 o 10 0 0 314.80 345.64 15.71 o 1 1 0 168.59 147.21 1.05 o 2 1 0 31.42 21.91 0.48 o 3 1 0 6.88 4.24 0.29 o 4 1 0 796.17 765.23 4.90 o 5 1 0 516.50 514.89 3.77 o 6 1 0 625.89 638.48 5.21 o 7 1 0 145.53 153.46 2.36 o 8 1 0 281.91 283.40 5.43 o 9 1 0 15.11 13.05 1.93 o 10 1 0 5.23 4.92 2.62 o 0 2 0 2074.54 2022.86 25.02 o 1 2 0 702.36 663.73 3.98 o 2 2 0 289.22 299.09 2.14 o 3 2 0 34.11 33.75 0.71 o 4 2 0 16.31 16.93 0.59 o 5 2 0 81.14 80.07 1.34 o 6 2 0 86.23 87.22 1.59 o 7 2 0 12.82 12.98 0.92 o 8 2 0 27.65 26.38 2.12 o 9 2 0 53.80 47.53 2.90 o 1 3 0 48.36 51.47 0.85 o 2 3 0 3.00 5.11 0.32 o 3 3 0 3.84 2.91 0.29 o 4 3 0 16.22 15.13 0.61 o 5 3 0 632.50 625.69 5.10 o 6 3 0 53.53 55.97 1.58 o 7 3 0 180.37 179.74 3.47 o 8 3 0 26.46 22.73 2.57 o 9 3 0 27.02 24.09 2.96 o 0 4 0 2354.67 2372.09 16.55 o 1 4 0 7.29 9.08 0.46 o 2 4 0 590.44 580.43 4.01 o 3 4 0 0.02 0.04 0.24 o 4 4 0 11.30 11.64 0.72 o 5 4 0 16.79 17.76 0.98 o 6 4 0 231.63 231.16 4.49 o 7 4 0 0.77 0.03 1.11 o 8 4 0 147.68 139.25 8.07 o 1 5 0 5.56 4.20 0.46 o 2 5 0 29.69 30.52 1.01 o 3 5 0 151.95 148.07 2.23 o 4 5 0 300.20 300.60 4.14 o 5 5 0 82.17 81.23 3.11 o 6 5 0 292.27 295.74 8.02 o 7 5 0 53.11 49.99 4.55 o 8 5 0 158.75 171.28 11.33 o 0 6 0 888.56 927.33 14.33 o 1 6 0 325.18 314.77 4.88 o 2 6 0 144.57 146.79 3.54 o 3 6 0 63.38 60.52 2.18 o 4 6 0 20.33 18.07 1.52 o 5 6 0 3.01 0.72 1.07 o 6 6 0 130.00 134.08 3.86 o 1 7 0 51.50 53.30 3.40 o 2 7 0 5.74 7.73 1.63 o 3 7 0 144.90 147.44 3.88 o 4 7 0 27.78 29.34 2.25 o 5 7 0 386.05 359.76 8.64 o 0 8 0 54.62 53.05 5.36 o 1 8 0 92.08 93.38 5.21 o 2 8 0 51.03 52.09 4.60 o -9 0 1 19.52 17.08 2.70 o -7 0 1 618.66 653.40 7.52 o -5 0 1 1499.00 1524.02 11.38 o -3 0 1 1448.82 1419.82 9.71 o -1 0 1 2711.21 2522.39 16.84 o 1 0 1 577.85 533.37 3.88 o 3 0 1 1950.05 1934.75 13.65 o 5 0 1 3758.80 3830.03 23.67 o 7 0 1 496.85 506.96 7.53 o 9 0 1 28.38 27.06 4.07 o -10 1 1 44.00 50.45 4.48 o -9 1 1 239.27 244.58 6.17 o -8 1 1 221.79 225.70 5.01 o -7 1 1 158.50 160.58 2.54 o -6 1 1 293.75 289.70 3.03 o -5 1 1 209.46 196.35 2.06 o -4 1 1 3.00 2.34 0.25 o -3 1 1 1535.03 1619.56 8.01 o -2 1 1 734.77 728.01 3.61 o -1 1 1 1875.96 1919.06 8.90 o 0 1 1 2706.69 2513.80 13.64 o 1 1 1 3016.39 2861.99 12.98 o 2 1 1 211.79 184.79 1.51 o 3 1 1 2.73 8.49 0.43 o 4 1 1 61.37 55.45 1.04 o 5 1 1 10.02 8.63 0.53 o 6 1 1 10.67 11.28 0.65 o 7 1 1 30.53 32.20 1.29 o 8 1 1 9.18 8.94 1.22 o 9 1 1 67.19 65.25 3.60 o 10 1 1 87.02 76.31 5.62 o -9 2 1 3.05 6.39 1.15 o -8 2 1 94.59 98.25 3.25 o -7 2 1 54.77 58.21 1.67 o -6 2 1 7.21 8.29 0.57 o -5 2 1 139.68 137.65 1.77 o -4 2 1 123.82 114.23 1.44 o -3 2 1 91.85 90.82 1.23 o -2 2 1 81.48 70.16 0.84 o -1 2 1 94.17 96.40 1.14 o 0 2 1 2874.39 2963.91 14.33 o 1 2 1 144.54 146.69 1.66 o 2 2 1 252.17 279.41 2.13 o 3 2 1 184.18 179.19 1.84 o 4 2 1 130.33 122.55 1.64 o 5 2 1 312.79 310.81 3.10 o 6 2 1 791.87 787.75 6.14 o 7 2 1 20.66 20.59 1.08 o 8 2 1 217.48 205.58 5.05 o 9 2 1 1.45 0.62 1.06 o -9 3 1 13.48 9.77 1.80 o -8 3 1 333.04 333.60 8.16 o -7 3 1 38.33 37.85 1.89 o -6 3 1 472.22 463.71 4.60 o -5 3 1 43.79 43.11 1.05 o -4 3 1 14.86 14.16 0.62 o -3 3 1 2.51 2.02 0.23 o -2 3 1 421.05 406.60 2.99 o -1 3 1 53.62 45.19 0.83 o 0 3 1 1657.70 1687.86 8.47 o 1 3 1 87.22 83.51 1.03 o 2 3 1 180.23 175.27 1.86 o 3 3 1 25.67 25.85 0.71 o 4 3 1 135.23 131.48 1.79 o 5 3 1 30.19 30.92 1.15 o 6 3 1 12.42 9.71 0.85 o 7 3 1 4.69 4.04 0.68 o 8 3 1 2.75 0.72 0.86 o 9 3 1 3.05 5.31 1.43 o -8 4 1 9.76 7.43 1.29 o -7 4 1 176.99 177.11 5.08 o -6 4 1 14.17 13.03 0.99 o -5 4 1 425.80 419.63 4.47 o -4 4 1 7.98 9.62 0.61 o -3 4 1 398.12 385.19 3.08 o -2 4 1 3.40 3.17 0.35 o -1 4 1 414.26 421.28 3.24 o 0 4 1 351.61 367.36 2.87 o 1 4 1 0.65 0.89 0.21 o 2 4 1 75.04 74.98 1.24 o 3 4 1 294.71 280.73 3.08 o 4 4 1 0.04 -0.01 0.38 o 5 4 1 932.96 914.50 8.12 o 6 4 1 89.66 91.52 2.45 o 7 4 1 233.76 215.89 8.88 o 8 4 1 29.29 28.29 3.47 o -8 5 1 28.15 29.78 7.28 o -7 5 1 113.71 114.44 3.72 o -6 5 1 6.33 4.93 1.36 o -5 5 1 134.80 138.77 3.71 o -4 5 1 15.19 14.68 0.98 o -3 5 1 218.41 224.30 2.84 o -2 5 1 172.90 162.18 3.00 o -1 5 1 458.19 455.68 4.23 o 0 5 1 154.54 143.97 2.09 o 1 5 1 656.00 676.72 5.54 o 2 5 1 87.05 83.16 1.50 o 3 5 1 58.34 63.40 1.72 o 4 5 1 1.31 0.35 0.53 o 5 5 1 29.01 31.18 1.95 o 6 5 1 6.50 8.85 1.28 o 7 5 1 5.16 3.44 1.26 o -6 6 1 70.17 72.62 3.25 o -5 6 1 176.81 170.84 4.29 o -4 6 1 101.48 96.00 3.42 o -3 6 1 121.37 127.36 2.98 o -2 6 1 92.90 89.85 2.55 o -1 6 1 113.89 122.94 2.98 o 0 6 1 53.17 57.81 1.72 o 1 6 1 21.70 25.91 1.37 o 2 6 1 8.44 7.28 0.94 o 3 6 1 101.73 102.50 3.28 o 4 6 1 151.58 147.82 4.59 o 5 6 1 399.56 396.33 6.96 o 6 6 1 196.54 186.71 4.93 o -5 7 1 4.17 -0.46 1.66 o -4 7 1 3.89 3.45 1.28 o -3 7 1 51.60 46.47 2.36 o -2 7 1 292.07 288.87 5.49 o -1 7 1 11.54 6.27 1.43 o 0 7 1 619.79 587.68 10.27 o 1 7 1 40.58 38.56 2.94 o 2 7 1 191.02 188.44 5.52 o 3 7 1 5.74 5.11 1.22 o 4 7 1 29.83 32.03 1.99 o 5 7 1 3.35 0.24 1.64 o -1 8 1 30.77 42.02 3.67 o 0 8 1 71.83 63.57 4.31 o 1 8 1 9.19 7.87 5.69 o -10 0 2 192.63 187.88 8.87 o -8 0 2 1128.40 1158.72 18.51 o -6 0 2 275.12 272.81 4.73 o -4 0 2 105.97 106.98 2.10 o -2 0 2 6395.68 6448.93 58.53 o 0 0 2 3204.31 3014.58 30.30 o 2 0 2 1123.69 1045.53 7.41 o 4 0 2 81.87 65.73 1.52 o 6 0 2 0.02 0.91 0.69 o 8 0 2 116.71 125.31 6.02 o -10 1 2 3.47 10.31 4.45 o -9 1 2 18.80 13.95 2.16 o -8 1 2 26.94 26.39 1.72 o -7 1 2 21.91 23.59 1.14 o -6 1 2 17.17 24.36 0.97 o -5 1 2 53.36 58.28 1.05 o -4 1 2 501.20 498.39 3.24 o -3 1 2 969.91 979.25 5.02 o -2 1 2 457.09 415.30 2.87 o -1 1 2 1247.42 1260.34 6.69 o 0 1 2 1820.74 1764.20 7.95 o 1 1 2 319.53 317.16 2.09 o 2 1 2 630.62 669.19 3.90 o 3 1 2 354.53 390.30 2.65 o 4 1 2 463.15 474.29 3.30 o 5 1 2 443.81 454.94 3.59 o 6 1 2 689.98 685.47 5.43 o 7 1 2 134.78 141.11 2.46 o 8 1 2 35.65 37.82 2.67 o 9 1 2 19.23 16.75 2.66 o -9 2 2 179.86 182.48 5.32 o -8 2 2 67.24 71.34 3.63 o -7 2 2 362.86 376.44 4.88 o -6 2 2 2.17 1.43 0.35 o -5 2 2 456.62 430.58 3.53 o -4 2 2 35.72 36.10 0.75 o -3 2 2 16.10 19.23 0.55 o -2 2 2 480.21 481.24 3.59 o -1 2 2 17.88 33.01 0.77 o 0 2 2 244.64 243.89 2.02 o 1 2 2 395.00 371.48 2.54 o 2 2 2 23.28 21.89 0.56 o 3 2 2 333.95 321.02 2.68 o 4 2 2 0.57 0.76 0.26 o 5 2 2 1174.55 1155.80 7.71 o 6 2 2 11.25 10.35 0.70 o 7 2 2 65.89 63.86 1.92 o 8 2 2 10.93 7.26 1.58 o 9 2 2 17.29 11.29 2.73 o -9 3 2 56.23 54.53 10.03 o -8 3 2 3.70 4.25 1.27 o -7 3 2 18.56 18.41 1.44 o -6 3 2 0.16 0.42 0.41 o -5 3 2 65.62 65.52 1.27 o -4 3 2 41.82 39.98 0.96 o -3 3 2 1130.56 1129.27 6.50 o -2 3 2 306.95 298.61 2.62 o -1 3 2 1697.56 1722.25 9.92 o 0 3 2 432.33 469.43 3.35 o 1 3 2 438.80 440.25 2.98 o 2 3 2 36.44 43.86 0.93 o 3 3 2 216.23 215.35 2.19 o 4 3 2 36.61 36.03 1.00 o 5 3 2 679.03 667.31 6.62 o 6 3 2 89.88 89.36 1.85 o 7 3 2 217.15 216.20 4.75 o 8 3 2 45.58 49.82 2.82 o 9 3 2 47.47 41.62 3.05 o -8 4 2 473.44 459.82 11.57 o -7 4 2 51.33 53.41 3.02 o -6 4 2 230.99 234.74 3.80 o -5 4 2 153.71 161.75 2.61 o -4 4 2 0.01 0.08 0.28 o -3 4 2 2.73 2.62 0.38 o -2 4 2 529.10 513.16 4.36 o -1 4 2 41.95 46.05 0.90 o 0 4 2 522.51 502.03 3.71 o 1 4 2 67.95 75.92 1.17 o 2 4 2 338.80 319.39 3.08 o 3 4 2 42.68 45.46 1.20 o 4 4 2 165.93 166.13 2.86 o 5 4 2 285.08 296.17 4.14 o 6 4 2 13.02 13.49 1.17 o 7 4 2 13.99 10.08 1.26 o 8 4 2 32.38 36.88 2.54 o -7 5 2 19.44 17.94 4.27 o -6 5 2 4.85 3.29 1.06 o -5 5 2 73.61 69.82 2.32 o -4 5 2 298.08 302.48 3.90 o -3 5 2 23.30 21.63 0.97 o -2 5 2 400.10 404.85 3.98 o -1 5 2 0.29 0.84 0.30 o 0 5 2 602.49 639.33 5.63 o 1 5 2 49.54 46.24 1.12 o 2 5 2 34.45 32.78 1.17 o 3 5 2 82.31 79.70 1.91 o 4 5 2 173.57 181.44 4.03 o 5 5 2 34.95 36.22 1.83 o 6 5 2 435.82 425.24 7.53 o 7 5 2 6.20 3.67 1.32 o -6 6 2 27.96 36.63 3.27 o -5 6 2 21.59 22.58 2.29 o -4 6 2 1.05 1.26 1.23 o -3 6 2 18.76 20.45 1.59 o -2 6 2 250.77 260.14 3.83 o -1 6 2 78.31 77.33 2.54 o 0 6 2 156.65 168.15 3.27 o 1 6 2 116.63 116.59 3.29 o 2 6 2 90.28 92.97 2.93 o 3 6 2 104.89 113.68 2.94 o 4 6 2 16.13 14.77 1.69 o 5 6 2 80.58 76.78 3.68 o 6 6 2 0.92 1.47 1.01 o -5 7 2 109.53 103.05 5.01 o -4 7 2 14.08 10.97 2.10 o -3 7 2 352.97 353.55 7.73 o -2 7 2 9.70 7.46 1.68 o -1 7 2 202.81 214.09 5.65 o 0 7 2 0.16 -0.18 0.71 o 1 7 2 4.57 3.75 0.95 o 2 7 2 65.01 66.31 3.34 o 3 7 2 174.39 168.31 5.46 o 4 7 2 2.30 1.46 1.01 o -1 8 2 3.92 4.61 1.82 o 0 8 2 48.42 54.02 4.98 o 1 8 2 83.18 78.21 3.69 o -9 0 3 71.65 75.25 6.70 o -7 0 3 74.17 78.50 3.09 o -5 0 3 263.67 296.88 4.10 o -3 0 3 3197.96 3294.86 21.68 o -1 0 3 210.45 190.28 2.35 o 1 0 3 57.97 81.48 1.61 o 3 0 3 2358.83 2561.40 19.79 o 5 0 3 227.22 250.18 3.46 o 7 0 3 142.70 151.94 4.16 o 9 0 3 8.13 6.87 3.64 o -9 1 3 73.34 82.93 4.38 o -8 1 3 300.07 311.87 6.34 o -7 1 3 160.94 178.72 3.48 o -6 1 3 132.21 139.38 2.26 o -5 1 3 0.10 0.70 0.27 o -4 1 3 90.66 87.34 1.24 o -3 1 3 29.14 35.64 0.72 o -2 1 3 55.21 60.87 0.81 o -1 1 3 1.16 2.63 0.22 o 0 1 3 10.36 5.88 0.30 o 1 1 3 31.44 24.98 0.49 o 2 1 3 802.90 788.48 4.39 o 3 1 3 275.17 265.08 2.21 o 4 1 3 444.54 436.76 3.23 o 5 1 3 506.17 483.22 3.92 o 6 1 3 152.21 147.32 2.14 o 7 1 3 0.82 1.04 0.56 o 8 1 3 23.01 24.22 2.09 o 9 1 3 30.63 20.40 2.37 o -9 2 3 1.85 2.04 1.33 o -8 2 3 237.36 241.40 7.08 o -7 2 3 16.11 15.72 1.24 o -6 2 3 17.72 12.83 0.90 o -5 2 3 4.13 3.50 0.50 o -4 2 3 511.03 500.32 3.48 o -3 2 3 123.53 121.78 1.41 o -2 2 3 3126.65 3040.77 16.46 o -1 2 3 23.07 25.58 0.69 o 0 2 3 2947.40 3112.99 15.50 o 1 2 3 30.99 31.46 0.64 o 2 2 3 97.28 97.84 1.31 o 3 2 3 219.45 220.60 2.13 o 4 2 3 56.16 62.93 1.22 o 5 2 3 6.65 5.48 0.53 o 6 2 3 414.46 402.99 4.44 o 7 2 3 2.77 1.32 0.70 o 8 2 3 229.35 225.29 5.36 o 9 2 3 1.78 2.03 1.32 o -9 3 3 21.92 20.93 3.43 o -8 3 3 557.65 545.73 14.65 o -7 3 3 76.71 71.68 3.55 o -6 3 3 243.18 238.80 3.58 o -5 3 3 78.52 78.62 1.53 o -4 3 3 273.76 274.07 2.68 o -3 3 3 64.15 67.30 1.24 o -2 3 3 32.12 27.94 0.81 o -1 3 3 4.80 7.81 0.49 o 0 3 3 14.49 8.19 0.46 o 1 3 3 65.25 67.96 0.99 o 2 3 3 1201.40 1189.28 6.44 o 3 3 3 336.16 344.08 2.90 o 4 3 3 761.76 757.60 5.99 o 5 3 3 225.39 225.38 3.01 o 6 3 3 316.23 307.55 4.31 o 7 3 3 24.69 22.24 1.68 o 8 3 3 35.33 35.82 2.28 o 9 3 3 8.39 3.36 1.84 o -8 4 3 72.74 77.28 4.30 o -7 4 3 10.14 10.04 1.49 o -6 4 3 8.76 7.68 1.03 o -5 4 3 166.93 166.62 2.64 o -4 4 3 94.02 93.92 1.91 o -3 4 3 1045.64 1018.99 7.45 o -2 4 3 465.76 468.56 4.41 o -1 4 3 431.17 428.35 3.92 o 0 4 3 598.54 629.51 4.72 o 1 4 3 23.15 29.40 0.76 o 2 4 3 23.68 26.21 0.88 o 3 4 3 280.44 272.67 3.35 o 4 4 3 0.89 1.05 0.47 o 5 4 3 138.87 136.84 3.09 o 6 4 3 114.13 111.83 3.54 o 7 4 3 105.01 104.95 3.45 o 8 4 3 33.00 34.75 2.71 o -7 5 3 167.94 162.20 7.52 o -6 5 3 0.98 -0.95 0.95 o -5 5 3 68.88 66.41 4.38 o -4 5 3 38.74 38.78 1.73 o -3 5 3 11.48 15.77 1.06 o -2 5 3 16.12 15.18 1.00 o -1 5 3 0.05 -0.31 0.34 o 0 5 3 34.75 30.59 0.98 o 1 5 3 174.99 188.85 2.64 o 2 5 3 0.52 0.89 0.41 o 3 5 3 383.73 405.77 4.90 o 4 5 3 0.01 1.31 0.65 o 5 5 3 475.56 499.95 7.54 o 6 5 3 11.07 8.81 1.32 o 7 5 3 7.97 5.05 1.31 o -6 6 3 0.08 0.49 1.98 o -5 6 3 20.18 14.99 2.46 o -4 6 3 78.94 82.49 4.38 o -3 6 3 296.31 294.00 7.60 o -2 6 3 228.99 226.84 4.65 o -1 6 3 22.16 27.39 1.89 o 0 6 3 131.65 135.66 3.26 o 1 6 3 4.08 4.07 0.73 o 2 6 3 2.11 3.97 0.71 o 3 6 3 158.74 156.59 4.12 o 4 6 3 23.54 23.69 2.38 o 5 6 3 23.04 19.45 1.95 o 6 6 3 53.67 53.03 2.79 o -4 7 3 13.53 13.45 2.22 o -3 7 3 19.92 16.23 2.83 o -2 7 3 46.87 45.47 3.36 o -1 7 3 2.76 4.23 1.15 o 0 7 3 52.71 58.22 3.15 o 1 7 3 0.13 0.94 1.13 o 2 7 3 224.91 217.22 4.59 o 3 7 3 21.19 22.68 3.26 o 4 7 3 106.46 110.66 4.56 o -8 0 4 169.09 173.37 5.77 o -6 0 4 53.61 64.98 3.31 o -4 0 4 85.80 75.86 1.75 o -2 0 4 26.92 21.94 0.77 o 0 0 4 33.09 41.51 1.10 o 2 0 4 958.52 990.69 7.19 o 4 0 4 313.73 325.13 4.12 o 6 0 4 146.00 139.31 3.43 o 8 0 4 60.86 68.19 5.02 o -9 1 4 86.77 83.19 3.42 o -8 1 4 201.90 213.87 5.95 o -7 1 4 4.64 2.28 0.80 o -6 1 4 4.19 6.58 0.64 o -5 1 4 160.40 181.46 2.41 o -4 1 4 53.09 55.03 1.07 o -3 1 4 913.06 940.70 5.29 o -2 1 4 658.75 638.48 3.76 o -1 1 4 403.26 398.55 2.56 o 0 1 4 1.42 0.32 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