#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:02:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180946 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202621.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_2202621_Fobs loop_ _publ_author_name 'Li, Jian-Rong' 'Zhang, Ruo-Hua' 'Bu, Xian-He' _publ_section_title ; 1,5-Bis(benzylsulfonyl)pentane ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1738 _journal_page_last o1739 _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 90.000 _cell_angle_beta 103.357 _cell_angle_gamma 90.000 _cell_length_a 38.5620 _cell_length_b 4.7679 _cell_length_c 10.3435 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7992 _cod_data_source_file dn6099Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030626C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.38 _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 6 0 0 3887.83 3233.38 71.73 o 8 0 0 8218.89 8807.06 156.02 o 10 0 0 11038.14 10097.75 148.98 o 12 0 0 2550.71 2505.27 42.42 o 14 0 0 907.64 1035.03 22.08 o 16 0 0 3017.23 2963.23 42.64 o 18 0 0 129.52 127.10 8.67 o 20 0 0 0.50 12.38 9.76 o 22 0 0 219.88 221.00 22.42 o 24 0 0 3.52 4.95 8.80 o 26 0 0 34.39 32.52 14.26 o 28 0 0 46.85 26.10 30.04 o 30 0 0 3021.93 3015.26 114.33 o 32 0 0 2083.40 2087.15 53.08 o 34 0 0 3056.52 3102.32 69.89 o 36 0 0 38.33 71.73 25.11 o 38 0 0 155.12 150.64 28.69 o 40 0 0 197.89 199.96 31.38 o 42 0 0 0.02 -22.42 25.11 o 44 0 0 89.60 72.63 34.07 o 46 0 0 283.36 343.42 43.94 o 1 1 0 20398.40 21365.87 217.60 o 3 1 0 1137.45 1113.18 18.59 o 5 1 0 1744.40 1841.06 23.54 o 7 1 0 1070.75 1213.88 27.05 o 9 1 0 1.71 1.01 3.88 o 11 1 0 215.08 190.48 9.43 o 13 1 0 0.08 3.37 8.28 o 15 1 0 133.87 125.72 14.37 o 17 1 0 398.95 327.53 14.75 o 19 1 0 178.90 140.05 8.75 o 21 1 0 1126.89 1140.55 21.22 o 23 1 0 212.59 164.47 10.35 o 25 1 0 303.91 279.86 12.61 o 27 1 0 299.68 263.75 13.94 o 29 1 0 2947.13 2769.26 43.85 o 31 1 0 110.87 140.97 15.72 o 33 1 0 1946.17 1837.18 42.61 o 35 1 0 942.14 913.82 30.54 o 37 1 0 61.81 45.92 17.50 o 39 1 0 47.79 76.42 18.58 o 41 1 0 16.63 13.92 18.50 o 43 1 0 8.71 -13.44 20.54 o 45 1 0 58.77 48.56 29.59 o 0 2 0 2231.55 1662.74 35.82 o 2 2 0 1021.00 950.60 17.64 o 4 2 0 1748.06 1646.56 25.01 o 6 2 0 7027.09 6957.62 69.69 o 8 2 0 322.18 336.70 9.28 o 10 2 0 391.47 369.56 10.75 o 12 2 0 462.21 456.37 12.32 o 14 2 0 1578.53 1784.53 31.06 o 16 2 0 3124.66 3221.68 42.36 o 18 2 0 137.26 187.80 20.20 o 20 2 0 239.18 265.52 15.86 o 22 2 0 140.28 124.82 13.97 o 24 2 0 22.06 18.58 15.37 o 26 2 0 0.84 22.24 13.53 o 28 2 0 34.79 38.13 14.96 o 30 2 0 5.80 -2.98 18.67 o 32 2 0 47.89 17.90 15.94 o 34 2 0 115.78 68.05 17.35 o 36 2 0 0.80 -6.02 27.63 o 38 2 0 76.13 95.25 19.05 o 40 2 0 95.79 79.59 24.68 o 42 2 0 0.25 -8.88 20.38 o 44 2 0 0.90 27.81 22.12 o 1 3 0 372.79 333.33 13.44 o 3 3 0 30.20 20.06 9.28 o 5 3 0 146.89 187.95 15.27 o 7 3 0 589.60 637.61 17.54 o 9 3 0 280.32 272.90 12.66 o 11 3 0 1376.34 1385.24 25.61 o 13 3 0 435.15 438.60 21.48 o 15 3 0 855.52 849.26 29.93 o 17 3 0 2402.88 2224.26 45.23 o 19 3 0 477.52 489.53 22.32 o 21 3 0 583.48 534.84 23.40 o 23 3 0 2341.77 2400.95 63.12 o 25 3 0 145.88 165.74 18.51 o 27 3 0 1105.24 1141.35 34.62 o 29 3 0 1033.44 1148.01 41.15 o 31 3 0 12.37 11.37 18.06 o 33 3 0 622.57 703.52 30.57 o 35 3 0 589.83 619.12 34.34 o 37 3 0 0.98 7.73 20.15 o 39 3 0 357.42 372.16 33.40 o 0 4 0 1833.34 1814.62 63.66 o 2 4 0 442.63 434.58 23.30 o 4 4 0 112.65 119.39 14.06 o 6 4 0 512.78 516.78 19.30 o 8 4 0 100.25 94.99 15.84 o 10 4 0 351.63 324.35 19.60 o 12 4 0 504.39 492.10 36.32 o 14 4 0 11.74 38.88 20.89 o 16 4 0 460.66 482.25 31.53 o 18 4 0 479.16 519.10 32.81 o 20 4 0 0.70 1.79 22.41 o 22 4 0 217.50 217.89 26.94 o 24 4 0 239.37 230.55 27.78 o 26 4 0 13.70 69.01 26.67 o 28 4 0 330.67 408.08 33.81 o 30 4 0 82.62 77.22 27.70 o 32 4 0 187.49 226.57 32.26 o 34 4 0 345.51 411.11 57.84 o 1 5 0 577.92 680.05 33.69 o 3 5 0 0.01 7.92 16.98 o 5 5 0 85.60 114.07 19.05 o 7 5 0 286.64 291.40 22.81 o 9 5 0 79.70 48.17 23.87 o 11 5 0 28.20 19.81 24.11 o 13 5 0 4.30 15.66 22.82 o 15 5 0 0.49 18.34 24.56 o 17 5 0 31.34 29.54 32.73 o 19 5 0 18.42 10.31 26.27 o 21 5 0 6.62 16.13 27.78 o 23 5 0 420.51 437.75 38.68 o 25 5 0 1.55 34.40 31.02 o -47 1 1 21.60 5.82 37.21 o -45 1 1 204.03 221.34 45.28 o -43 1 1 199.09 179.00 25.36 o -41 1 1 10.55 14.80 21.07 o -39 1 1 240.81 199.11 19.57 o -37 1 1 115.87 111.09 17.19 o -35 1 1 332.10 301.25 19.87 o -33 1 1 259.86 257.48 18.89 o -31 1 1 432.33 437.44 17.47 o -29 1 1 505.27 471.44 17.20 o -27 1 1 18.90 15.81 10.55 o -25 1 1 267.50 260.49 15.11 o -23 1 1 379.28 433.48 12.86 o -21 1 1 268.51 237.37 9.11 o -19 1 1 915.80 855.53 16.50 o -17 1 1 7092.15 7408.75 97.67 o -15 1 1 38616.69 40307.66 587.60 o -13 1 1 409.18 342.58 17.32 o -11 1 1 13261.77 12394.12 130.89 o -9 1 1 24266.17 22666.61 268.10 o -7 1 1 7960.91 8401.28 90.09 o -5 1 1 3683.04 2890.55 34.71 o -3 1 1 11113.20 10905.67 132.68 o -1 1 1 3612.89 4237.37 56.87 o 1 1 1 52669.16 50750.20 510.03 o 3 1 1 667.48 700.68 11.91 o 5 1 1 834.42 700.09 10.39 o 7 1 1 4661.40 4426.16 55.20 o 9 1 1 18.78 27.74 4.31 o 11 1 1 37.67 19.37 5.98 o 13 1 1 59.89 58.59 7.58 o 15 1 1 1583.73 1761.86 31.52 o 17 1 1 3088.14 3308.91 43.27 o 19 1 1 858.08 990.04 19.78 o 21 1 1 50.87 56.13 8.63 o 23 1 1 79.50 66.79 9.72 o 25 1 1 45.20 49.88 9.61 o 27 1 1 51.90 48.63 10.81 o 29 1 1 70.18 73.75 13.71 o 31 1 1 997.53 961.74 36.77 o 33 1 1 143.14 176.59 22.16 o 35 1 1 469.36 448.59 24.14 o 37 1 1 70.77 82.65 18.58 o 39 1 1 32.10 31.89 19.77 o 41 1 1 397.00 452.98 47.94 o 43 1 1 28.25 41.74 21.87 o 45 1 1 8.90 32.87 24.40 o -44 2 1 819.82 865.37 36.06 o -42 2 1 87.47 127.79 37.72 o -40 2 1 289.66 331.99 24.29 o -38 2 1 534.63 616.21 28.39 o -36 2 1 153.89 177.15 19.62 o -34 2 1 561.18 574.73 22.06 o -32 2 1 1131.51 1163.45 29.30 o -30 2 1 90.68 83.55 13.94 o -28 2 1 1025.51 971.34 29.51 o -26 2 1 976.81 870.12 27.37 o -24 2 1 33.76 27.32 12.20 o -22 2 1 391.32 312.36 17.39 o -20 2 1 1095.61 1105.82 55.32 o -18 2 1 927.39 891.43 24.63 o -16 2 1 6878.64 7082.04 97.99 o -14 2 1 7360.85 7964.17 90.89 o -12 2 1 173.40 199.17 9.42 o -10 2 1 1300.61 1365.35 19.35 o -8 2 1 457.99 480.05 10.99 o -6 2 1 444.05 464.32 12.03 o -4 2 1 400.62 382.26 11.34 o -2 2 1 2.28 -0.69 6.18 o 0 2 1 1564.52 1775.53 34.30 o 2 2 1 107.55 133.32 8.28 o 4 2 1 14.66 8.05 6.44 o 6 2 1 643.71 670.39 12.57 o 8 2 1 1131.36 1014.70 16.10 o 10 2 1 77.14 66.30 7.28 o 12 2 1 4193.83 3950.47 49.49 o 14 2 1 3820.47 3594.62 46.38 o 16 2 1 1298.36 1282.71 22.00 o 18 2 1 11545.10 11208.40 146.56 o 20 2 1 5222.67 4957.95 85.74 o 22 2 1 865.45 929.80 26.94 o 24 2 1 872.71 838.38 26.09 o 26 2 1 431.48 421.21 42.43 o 28 2 1 125.73 140.89 23.22 o 30 2 1 2186.85 2193.81 47.01 o 32 2 1 0.76 -7.63 16.12 o 34 2 1 293.98 302.58 27.44 o 36 2 1 199.55 196.18 26.81 o 38 2 1 49.18 30.76 24.70 o 40 2 1 120.20 167.22 29.48 o 42 2 1 174.17 165.81 23.74 o -41 3 1 9.81 33.37 23.10 o -39 3 1 56.39 50.03 21.90 o -37 3 1 5.64 3.24 30.03 o -35 3 1 46.72 52.16 17.79 o -33 3 1 48.90 59.34 18.87 o -31 3 1 62.53 54.16 29.67 o -29 3 1 194.86 162.89 20.09 o -27 3 1 57.64 60.76 18.13 o -25 3 1 14.46 31.49 21.32 o -23 3 1 135.13 114.87 16.55 o -21 3 1 219.24 192.49 18.02 o -19 3 1 181.56 205.90 18.31 o -17 3 1 1314.87 1289.62 33.90 o -15 3 1 874.52 842.64 20.49 o -13 3 1 416.20 430.87 32.86 o -11 3 1 30.22 49.03 10.94 o -9 3 1 9.10 19.46 10.35 o -7 3 1 218.66 244.69 14.08 o -5 3 1 370.48 372.73 13.97 o -3 3 1 183.94 171.93 15.92 o -1 3 1 385.82 389.25 14.21 o 1 3 1 99.31 154.39 16.10 o 3 3 1 608.31 634.84 17.76 o 5 3 1 1.44 4.13 8.70 o 7 3 1 815.97 861.73 20.12 o 9 3 1 1444.61 1480.23 27.00 o 11 3 1 91.62 105.82 9.44 o 13 3 1 1005.25 1003.24 22.32 o 15 3 1 4.00 31.50 17.09 o 17 3 1 1394.90 1374.67 50.92 o 19 3 1 2419.30 2270.39 46.66 o 21 3 1 172.25 184.88 17.41 o 23 3 1 4.96 18.05 14.82 o 25 3 1 9.60 34.74 22.46 o 27 3 1 19.14 28.12 16.29 o 29 3 1 14.36 44.38 17.68 o 31 3 1 3.90 -0.89 20.29 o 33 3 1 29.15 17.58 19.06 o 35 3 1 2.86 27.34 20.82 o 37 3 1 100.82 84.70 28.59 o 39 3 1 29.58 68.55 29.07 o -34 4 1 327.86 344.83 87.87 o -32 4 1 591.15 607.16 40.86 o -30 4 1 0.22 6.95 49.32 o -28 4 1 227.49 313.61 54.25 o -26 4 1 891.41 922.68 43.90 o -24 4 1 0.52 -16.53 21.81 o -22 4 1 929.81 969.08 42.99 o -20 4 1 203.94 226.59 27.14 o -18 4 1 10.96 -19.02 19.02 o -16 4 1 8.38 17.52 20.42 o -14 4 1 622.02 619.29 33.53 o -12 4 1 175.15 153.82 16.85 o -10 4 1 0.80 9.18 15.69 o -8 4 1 731.50 707.85 25.44 o -6 4 1 586.52 547.56 22.77 o -4 4 1 42.96 52.75 12.20 o -2 4 1 0.39 4.30 12.33 o 0 4 1 170.00 177.32 21.61 o 2 4 1 500.86 480.53 19.27 o 4 4 1 36.79 38.84 12.84 o 6 4 1 340.87 331.54 16.52 o 8 4 1 1000.57 943.07 35.03 o 10 4 1 40.07 50.09 16.16 o 12 4 1 700.79 629.72 33.44 o 14 4 1 499.38 523.56 31.45 o 16 4 1 45.59 55.73 22.55 o 18 4 1 6.46 -4.23 37.21 o 20 4 1 1.28 -20.89 20.89 o 22 4 1 10.76 44.14 37.66 o 24 4 1 1874.89 1985.80 63.95 o 26 4 1 289.43 289.41 29.84 o 28 4 1 365.67 360.26 40.35 o 30 4 1 248.74 243.61 32.54 o 32 4 1 116.59 92.81 31.07 o -25 5 1 90.03 127.24 30.11 o -23 5 1 287.49 265.93 34.72 o -21 5 1 389.40 395.78 37.26 o -19 5 1 22.99 46.95 26.27 o -17 5 1 123.62 118.21 27.70 o -15 5 1 233.25 225.29 37.66 o -13 5 1 19.80 55.15 23.46 o -11 5 1 251.26 325.54 34.97 o -9 5 1 371.51 400.39 48.42 o -7 5 1 115.61 144.33 21.99 o -5 5 1 1341.62 1411.71 40.61 o -3 5 1 689.56 746.10 30.63 o -1 5 1 263.86 267.38 22.15 o 1 5 1 650.27 716.08 62.32 o 3 5 1 947.47 969.21 34.17 o 5 5 1 27.51 28.98 19.19 o 7 5 1 1148.09 1143.10 53.80 o 9 5 1 131.04 162.38 26.54 o 11 5 1 134.84 192.89 33.63 o 13 5 1 315.34 349.03 54.25 o 15 5 1 52.10 22.80 25.82 o 17 5 1 47.69 37.93 26.48 o 19 5 1 69.30 113.51 26.54 o 21 5 1 0.63 20.27 26.17 o 23 5 1 84.86 19.56 29.73 o -48 0 2 159.85 173.06 37.66 o -46 0 2 17.55 60.08 35.87 o -44 0 2 1.11 2.69 31.38 o -42 0 2 384.56 366.74 39.45 o -40 0 2 6.82 3.59 27.80 o -38 0 2 138.34 133.60 31.38 o -36 0 2 469.63 440.26 39.45 o -34 0 2 448.23 515.58 39.45 o -32 0 2 4220.39 4263.02 151.09 o -30 0 2 7024.18 6940.40 119.59 o -28 0 2 259.54 260.62 19.53 o -26 0 2 4324.31 4254.71 62.48 o -24 0 2 3396.50 3142.37 48.65 o -22 0 2 3356.32 3433.53 76.25 o -20 0 2 3180.80 2509.77 39.22 o -18 0 2 4465.44 4009.87 55.82 o -16 0 2 1804.23 1591.74 26.81 o -14 0 2 22824.28 22251.32 262.92 o -12 0 2 2043.49 1853.96 35.38 o -10 0 2 6414.10 5939.79 104.26 o -8 0 2 37450.25 36522.58 424.22 o -6 0 2 5050.22 5049.11 63.48 o -4 0 2 15.21 15.51 5.36 o -2 0 2 13338.01 13749.50 287.83 o 0 0 2 2522.71 3165.24 73.53 o 2 0 2 91436.63 89666.74 1823.82 o 4 0 2 27813.73 28679.90 590.01 o 6 0 2 2107.28 2367.20 58.28 o 8 0 2 4234.32 4460.92 102.22 o 10 0 2 3173.46 3253.46 56.39 o 12 0 2 4.62 4.33 6.33 o 14 0 2 2069.43 2287.68 43.15 o 16 0 2 984.91 1181.75 27.78 o 18 0 2 374.68 426.95 29.59 o 20 0 2 2.62 7.78 9.10 o 22 0 2 1.19 -9.43 17.04 o 24 0 2 309.58 309.62 15.59 o 26 0 2 210.48 220.58 27.80 o 28 0 2 62.90 78.01 25.11 o 30 0 2 257.75 306.66 33.18 o 32 0 2 2418.38 2533.08 86.08 o 34 0 2 84.49 119.33 19.96 o 36 0 2 1778.97 1676.51 51.35 o 38 0 2 1504.44 1614.00 75.32 o 40 0 2 0.62 86.08 30.49 o 42 0 2 304.78 362.25 43.94 o 44 0 2 8.71 12.55 30.49 o -47 1 2 60.83 70.47 35.87 o -45 1 2 9.95 -16.64 23.72 o -43 1 2 390.10 360.59 29.99 o -41 1 2 0.18 24.10 20.89 o -39 1 2 0.39 -13.09 16.25 o -37 1 2 0.19 -16.06 16.06 o -35 1 2 370.40 384.63 30.42 o -33 1 2 1041.36 1002.00 58.02 o -31 1 2 3285.31 3089.18 48.02 o -29 1 2 658.63 606.59 18.87 o -27 1 2 268.12 235.45 13.50 o -25 1 2 1168.72 1081.40 23.48 o -23 1 2 59.27 53.31 7.60 o -21 1 2 554.68 529.07 16.69 o -19 1 2 50.49 100.03 7.18 o -17 1 2 6.25 14.60 6.88 o -15 1 2 1349.03 1512.64 21.01 o -13 1 2 1362.79 1460.19 26.94 o -11 1 2 1261.91 1320.34 18.79 o -9 1 2 60.37 64.41 5.93 o -7 1 2 8198.19 9058.86 86.72 o -5 1 2 13356.72 14432.21 174.43 o -3 1 2 5481.45 5695.03 63.06 o -1 1 2 3407.38 3584.57 42.25 o 1 1 2 28263.37 30451.24 309.13 o 3 1 2 12717.46 13173.12 160.29 o 5 1 2 6370.97 6327.99 81.77 o 7 1 2 540.65 598.06 14.20 o 9 1 2 3454.16 3346.63 69.05 o 11 1 2 20.29 41.51 6.57 o 13 1 2 1888.49 1745.73 52.61 o 15 1 2 253.67 195.78 9.62 o 17 1 2 310.98 332.31 18.77 o 19 1 2 1229.94 1141.77 18.50 o 21 1 2 1039.67 1032.57 32.87 o 23 1 2 751.34 765.08 33.26 o 25 1 2 0.15 0.38 10.09 o 27 1 2 466.34 431.99 16.65 o 29 1 2 114.78 117.30 15.66 o 31 1 2 1785.33 1740.30 51.01 o 33 1 2 11.23 31.38 52.46 o 35 1 2 352.95 340.38 28.17 o 37 1 2 392.43 362.43 29.23 o 39 1 2 181.12 144.39 19.85 o 41 1 2 1.14 -18.22 18.22 o 43 1 2 0.06 22.66 23.62 o -44 2 2 13.72 28.79 22.41 o -42 2 2 39.66 30.71 21.73 o -40 2 2 0.87 -18.80 18.80 o -38 2 2 81.56 86.36 19.62 o -36 2 2 35.21 56.59 17.63 o -34 2 2 4.13 9.17 13.86 o -32 2 2 67.28 58.43 17.60 o -30 2 2 64.65 39.31 12.62 o -28 2 2 105.55 115.23 13.45 o -26 2 2 571.10 590.01 19.38 o -24 2 2 342.85 362.44 16.34 o -22 2 2 705.42 707.01 20.03 o -20 2 2 285.27 240.84 13.28 o -18 2 2 1372.87 1372.01 22.12 o -16 2 2 664.36 644.92 16.51 o -14 2 2 5604.78 5696.76 68.86 o -12 2 2 1607.38 1620.32 26.45 o -10 2 2 2853.97 2884.36 34.13 o -8 2 2 7121.03 7241.68 81.71 o -6 2 2 496.61 530.34 25.87 o -4 2 2 794.06 776.43 22.39 o -2 2 2 858.47 856.33 17.11 o 0 2 2 34.26 41.08 6.79 o 2 2 2 960.36 1266.94 30.93 o 4 2 2 7.36 23.27 6.61 o 6 2 2 0.45 7.97 5.63 o 8 2 2 618.34 664.15 38.70 o 10 2 2 653.31 682.67 15.29 o 12 2 2 78.51 103.33 13.20 o 14 2 2 57.14 59.98 8.12 o 16 2 2 11.31 41.04 9.19 o 18 2 2 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