#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/59/2215921.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_2215921_Fobs loop_ _publ_author_name 'Lister, Adam R.' 'Moratti, Stephen C.' 'Simpson, Jim' _publ_section_title ; 4,4'-Bis(4-fluorophenylsulfonyl)oxydibenzene ; _journal_coeditor_code GW2026 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4237 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.223 _cell_angle_gamma 90.000 _cell_length_a 14.0437 _cell_length_b 16.0590 _cell_length_c 9.6644 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.9319 _[local]_cod_data_source_file gw2026Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sm0201 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.27 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 14116.99 12781.93 251.91 o 4 0 0 562.76 526.57 17.95 o 5 0 0 14763.59 14647.96 308.84 o 6 0 0 40.77 14.48 11.11 o 7 0 0 6996.71 7207.60 187.75 o 8 0 0 1948.31 1882.00 75.05 o 9 0 0 760.66 761.91 28.60 o 10 0 0 419.48 422.48 53.86 o 11 0 0 608.37 616.64 30.39 o 12 0 0 160.69 209.40 42.49 o 13 0 0 2.83 29.18 52.99 o 14 0 0 211.55 293.88 68.86 o 3 1 0 998.57 953.30 30.82 o 4 1 0 1281.26 1367.25 24.48 o 5 1 0 381.56 428.00 10.45 o 6 1 0 4561.64 4928.56 77.76 o 7 1 0 6543.64 6780.90 117.07 o 8 1 0 405.00 394.17 14.89 o 9 1 0 6.18 7.47 9.19 o 10 1 0 360.63 333.68 18.62 o 11 1 0 31.15 29.95 16.49 o 12 1 0 87.20 80.18 18.21 o 13 1 0 318.08 285.46 26.28 o 14 1 0 16.78 47.37 28.92 o 2 2 0 131.97 133.28 10.41 o 3 2 0 333.20 302.83 11.90 o 4 2 0 10860.39 10136.75 173.57 o 5 2 0 648.81 639.08 32.91 o 6 2 0 5.19 10.54 9.53 o 7 2 0 1706.74 1806.73 37.14 o 8 2 0 193.67 188.75 14.53 o 9 2 0 407.18 396.25 15.89 o 10 2 0 12.95 8.62 12.61 o 11 2 0 531.65 439.83 30.64 o 12 2 0 1698.14 1798.87 73.35 o 13 2 0 76.74 88.78 30.90 o 14 2 0 58.17 46.66 21.57 o 1 3 0 7218.33 6734.79 122.22 o 2 3 0 6423.81 6459.67 128.25 o 3 3 0 696.03 686.73 34.03 o 4 3 0 3.38 20.12 14.22 o 5 3 0 2053.81 2094.02 39.75 o 6 3 0 118.09 131.31 14.80 o 7 3 0 1005.45 1042.36 28.64 o 8 3 0 191.73 203.72 13.06 o 9 3 0 4.03 32.89 10.63 o 10 3 0 0.34 -0.04 10.58 o 11 3 0 64.87 59.40 12.50 o 12 3 0 13.98 -18.44 18.44 o 13 3 0 34.64 16.97 32.72 o 14 3 0 1.24 69.06 21.52 o 0 4 0 537.01 514.03 31.49 o 1 4 0 1162.85 1080.62 28.38 o 2 4 0 0.19 5.50 8.50 o 3 4 0 246.12 228.82 13.12 o 4 4 0 509.17 416.85 22.49 o 5 4 0 1548.26 1685.08 40.07 o 6 4 0 196.29 157.67 12.37 o 7 4 0 202.17 249.40 14.63 o 8 4 0 61.53 68.59 13.77 o 9 4 0 528.32 535.64 21.89 o 10 4 0 1201.18 1223.19 32.22 o 11 4 0 333.56 343.79 28.41 o 12 4 0 169.25 204.50 25.01 o 13 4 0 407.44 417.93 54.52 o 14 4 0 4.97 2.78 24.20 o 1 5 0 1459.63 1480.12 43.46 o 2 5 0 21.94 30.18 9.79 o 3 5 0 435.58 414.80 16.55 o 4 5 0 2848.75 3024.90 65.62 o 5 5 0 330.35 361.18 23.09 o 6 5 0 3209.22 3264.29 79.23 o 7 5 0 1070.70 1179.34 33.35 o 8 5 0 803.59 705.12 26.93 o 9 5 0 1557.89 1599.67 45.09 o 10 5 0 2662.87 2546.02 69.83 o 11 5 0 1671.37 1739.90 55.95 o 12 5 0 18.76 17.73 15.15 o 13 5 0 501.19 520.69 31.24 o 14 5 0 182.73 203.98 39.27 o 0 6 0 506.99 375.29 24.96 o 1 6 0 562.71 528.13 34.95 o 2 6 0 128.64 199.35 19.03 o 3 6 0 8410.43 8136.93 168.38 o 4 6 0 641.31 700.31 39.54 o 5 6 0 528.79 536.20 25.75 o 6 6 0 738.60 667.48 24.62 o 7 6 0 73.00 89.00 19.55 o 8 6 0 4053.47 4120.83 111.20 o 9 6 0 102.07 109.79 20.98 o 10 6 0 1638.35 1643.37 46.76 o 11 6 0 871.20 893.43 39.84 o 12 6 0 577.21 489.75 28.05 o 13 6 0 173.61 229.71 26.49 o 1 7 0 31.97 15.90 19.04 o 2 7 0 173.46 194.53 16.15 o 3 7 0 2263.51 2489.56 62.10 o 4 7 0 3000.59 3060.22 80.23 o 5 7 0 2426.97 2347.29 58.67 o 6 7 0 290.22 316.21 20.38 o 7 7 0 609.87 577.41 48.51 o 8 7 0 390.37 384.26 21.15 o 9 7 0 15.56 12.15 14.53 o 10 7 0 1280.94 1303.09 59.08 o 11 7 0 665.21 650.47 63.17 o 12 7 0 99.71 107.35 24.60 o 13 7 0 244.67 281.71 27.92 o 0 8 0 1377.77 1494.53 66.09 o 1 8 0 0.66 15.78 12.90 o 2 8 0 775.82 776.84 25.96 o 3 8 0 2156.93 2208.60 61.85 o 4 8 0 209.64 140.23 15.05 o 5 8 0 651.13 748.44 28.54 o 6 8 0 1.52 -13.44 13.44 o 7 8 0 1113.58 1123.41 46.23 o 8 8 0 415.54 396.86 25.39 o 9 8 0 1122.51 1083.56 58.42 o 10 8 0 30.78 18.80 19.46 o 11 8 0 631.69 624.74 32.27 o 12 8 0 713.23 698.55 66.60 o 13 8 0 3.32 -6.62 40.70 o 1 9 0 596.81 612.67 26.69 o 2 9 0 108.36 132.53 15.45 o 3 9 0 342.99 325.06 20.63 o 4 9 0 287.53 292.16 20.50 o 5 9 0 2548.98 2766.39 77.94 o 6 9 0 1301.36 1228.58 43.97 o 7 9 0 159.98 160.59 18.38 o 8 9 0 202.78 205.62 24.85 o 9 9 0 2128.49 2115.42 108.04 o 10 9 0 1406.87 1445.84 66.98 o 11 9 0 836.71 781.96 55.55 o 12 9 0 60.48 67.77 32.81 o 0 10 0 20.94 35.40 23.68 o 1 10 0 904.66 846.77 30.57 o 2 10 0 198.64 174.18 17.40 o 3 10 0 76.40 80.52 14.66 o 4 10 0 150.41 175.10 21.41 o 5 10 0 141.54 164.33 35.66 o 6 10 0 0.70 8.07 16.14 o 7 10 0 581.38 571.41 34.46 o 8 10 0 821.98 812.29 73.62 o 9 10 0 103.29 196.54 37.26 o 10 10 0 312.33 279.90 37.13 o 11 10 0 43.89 67.66 32.78 o 1 11 0 387.89 380.07 20.32 o 2 11 0 262.80 265.93 21.18 o 3 11 0 333.41 319.67 23.34 o 4 11 0 66.62 24.84 14.89 o 5 11 0 19.11 41.82 14.66 o 6 11 0 1377.22 1471.03 61.59 o 7 11 0 191.67 182.59 26.15 o 8 11 0 121.34 152.28 47.49 o 9 11 0 86.02 99.38 81.15 o 10 11 0 6.09 73.53 40.90 o 11 11 0 101.31 64.62 33.53 o 0 12 0 2504.52 2398.12 107.50 o 1 12 0 629.66 700.61 33.22 o 2 12 0 370.15 364.72 25.80 o 3 12 0 1422.79 1368.42 49.89 o 4 12 0 331.33 281.48 36.35 o 5 12 0 1317.00 1363.56 56.25 o 6 12 0 756.31 948.54 80.13 o 7 12 0 1073.04 1156.55 72.97 o 8 12 0 170.38 182.97 33.57 o 9 12 0 141.14 138.18 34.38 o 10 12 0 31.41 58.42 33.52 o 1 13 0 4.15 -25.69 37.61 o 2 13 0 493.88 511.31 70.51 o 3 13 0 355.61 311.66 37.20 o 4 13 0 50.69 7.09 25.24 o 5 13 0 136.62 100.37 40.06 o 6 13 0 908.77 833.60 53.17 o 7 13 0 0.14 -16.29 27.22 o 8 13 0 290.91 342.66 82.30 o 9 13 0 3.03 9.75 38.58 o 0 14 0 4.23 -39.42 39.42 o 1 14 0 1581.41 1797.74 87.67 o 2 14 0 590.15 473.63 43.34 o 3 14 0 216.51 255.95 34.52 o 4 14 0 157.89 137.14 30.37 o 5 14 0 9.76 -22.56 32.91 o 6 14 0 0.26 20.78 27.73 o 7 14 0 481.71 501.21 58.37 o 8 14 0 17.07 24.01 45.95 o 1 15 0 211.07 200.57 37.11 o 2 15 0 155.60 144.40 45.01 o 3 15 0 358.16 373.74 43.69 o 4 15 0 109.07 102.98 37.25 o 5 15 0 22.63 85.31 58.88 o 6 15 0 436.11 476.65 46.53 o 7 15 0 54.09 6.76 34.16 o 0 16 0 11.90 86.53 62.97 o 1 16 0 58.68 186.00 90.49 o 2 16 0 0.63 20.53 35.77 o 3 16 0 16.77 1.19 30.30 o 4 16 0 127.18 122.90 34.06 o 5 16 0 76.40 65.05 31.06 o 1 17 0 125.43 115.98 35.79 o 2 17 0 1210.65 1284.34 178.17 o -14 1 1 220.54 166.04 34.62 o -13 1 1 362.38 403.07 38.16 o -12 1 1 421.94 425.97 39.55 o -11 1 1 0.13 13.48 13.45 o -10 1 1 66.52 70.17 12.96 o -9 1 1 701.14 702.47 23.26 o -8 1 1 227.12 235.93 14.29 o -7 1 1 862.88 917.54 42.12 o -6 1 1 2961.62 3023.73 52.79 o -5 1 1 6587.49 6926.81 120.74 o -4 1 1 14832.93 14248.02 245.41 o -3 1 1 33268.02 31304.54 698.32 o -2 1 1 12510.48 6707.75 230.78 o 2 1 1 327.68 395.49 10.02 o 3 1 1 242.47 270.36 11.35 o 4 1 1 592.53 542.25 20.32 o 5 1 1 1965.53 1765.05 30.65 o 6 1 1 104.45 131.23 8.44 o 7 1 1 83.54 93.66 9.82 o 8 1 1 33.37 35.34 8.97 o 9 1 1 107.18 104.14 11.90 o 10 1 1 1083.04 1115.73 41.00 o 11 1 1 0.70 1.97 12.99 o 12 1 1 199.70 180.21 24.35 o 13 1 1 1164.94 1152.18 54.22 o 14 1 1 202.65 178.21 39.29 o -14 2 1 387.76 373.36 68.09 o -13 2 1 48.99 82.61 17.53 o -12 2 1 763.21 766.46 39.04 o -11 2 1 173.26 164.50 15.92 o -10 2 1 1648.73 1610.70 46.20 o -9 2 1 319.09 299.29 20.90 o -8 2 1 491.82 507.29 16.24 o -7 2 1 979.80 1023.29 24.46 o -6 2 1 4839.75 4701.33 94.39 o -5 2 1 2789.88 2626.46 78.59 o -4 2 1 2590.83 2443.92 54.06 o -3 2 1 3663.41 3604.25 91.26 o -2 2 1 10577.66 10166.70 213.01 o 1 2 1 4646.52 4100.17 369.22 o 2 2 1 3803.82 3476.06 64.21 o 3 2 1 69.85 50.21 7.56 o 4 2 1 2359.32 2378.71 43.73 o 5 2 1 262.61 278.78 14.34 o 6 2 1 2072.03 2194.96 42.90 o 7 2 1 33.74 40.59 8.18 o 8 2 1 114.83 136.80 12.50 o 9 2 1 609.65 634.77 21.20 o 10 2 1 256.79 206.62 15.35 o 11 2 1 325.25 300.49 26.90 o 12 2 1 269.76 254.30 40.94 o 13 2 1 83.92 48.92 19.59 o 14 2 1 575.63 478.79 66.17 o -14 3 1 364.37 385.87 32.66 o -13 3 1 206.78 200.91 21.72 o -12 3 1 1918.18 1794.71 69.21 o -11 3 1 503.08 462.40 29.16 o -10 3 1 245.79 260.44 13.52 o -9 3 1 401.49 386.28 15.70 o -8 3 1 12.88 0.44 9.69 o -7 3 1 287.53 245.08 12.99 o -6 3 1 515.22 625.66 22.92 o -5 3 1 58.56 60.15 11.11 o -4 3 1 645.17 655.81 22.22 o -3 3 1 162.87 161.52 11.01 o -2 3 1 481.99 440.11 13.23 o -1 3 1 1420.71 1336.58 28.45 o 0 3 1 6026.86 5935.90 130.70 o 1 3 1 79673.55 74453.34 1449.82 o 2 3 1 9679.45 9153.07 183.11 o 3 3 1 3248.06 3009.28 54.63 o 4 3 1 4058.14 3902.81 68.82 o 5 3 1 661.29 680.00 18.63 o 6 3 1 5363.35 5273.19 105.31 o 7 3 1 472.40 509.18 18.05 o 8 3 1 2069.49 2154.61 47.67 o 9 3 1 4732.42 4891.99 96.86 o 10 3 1 684.76 720.54 28.95 o 11 3 1 409.76 366.49 19.32 o 12 3 1 359.19 345.54 51.90 o 13 3 1 113.13 79.64 26.80 o 14 3 1 874.07 973.23 64.81 o -14 4 1 656.41 686.96 43.55 o -13 4 1 541.47 550.75 36.45 o -12 4 1 15.34 22.97 26.90 o -11 4 1 3.38 -11.91 11.91 o -10 4 1 1124.46 1204.98 46.06 o -9 4 1 870.99 888.52 28.46 o -8 4 1 14.43 14.95 12.88 o -7 4 1 2732.07 2824.54 75.41 o -6 4 1 2327.11 2341.76 52.22 o -5 4 1 6.86 35.33 11.79 o -4 4 1 60.35 78.09 11.86 o -3 4 1 1400.06 1311.95 42.90 o -2 4 1 2982.34 2923.71 58.66 o -1 4 1 13829.99 13045.05 332.58 o 0 4 1 8.47 -6.12 9.09 o 1 4 1 328.15 420.51 13.84 o 2 4 1 6395.34 6130.55 121.30 o 3 4 1 17.24 27.55 9.29 o 4 4 1 970.25 1123.26 24.79 o 5 4 1 251.10 207.22 11.87 o 6 4 1 76.74 70.76 9.85 o 7 4 1 440.49 406.47 16.51 o 8 4 1 1140.80 1120.07 46.30 o 9 4 1 53.74 54.45 11.79 o 10 4 1 10.88 11.85 12.43 o 11 4 1 22.90 6.54 13.51 o 12 4 1 13.14 43.51 21.32 o 13 4 1 176.27 176.60 27.55 o -14 5 1 67.76 55.49 27.80 o -13 5 1 471.95 444.29 31.37 o -12 5 1 8.24 19.50 15.80 o -11 5 1 1390.96 1386.90 50.76 o -10 5 1 4128.12 4327.28 104.40 o -9 5 1 21.34 8.15 11.35 o -8 5 1 386.02 401.06 19.40 o -7 5 1 61.18 61.34 13.86 o -6 5 1 1476.29 1461.79 40.99 o -5 5 1 2591.10 2667.80 61.97 o -4 5 1 341.78 320.45 15.71 o -3 5 1 10.62 3.40 12.49 o -2 5 1 389.02 314.41 16.89 o -1 5 1 2655.45 2435.28 51.44 o 0 5 1 0.93 -8.53 10.94 o 1 5 1 1738.55 1746.65 36.74 o 2 5 1 6633.04 6441.52 126.67 o 3 5 1 40.43 19.15 10.11 o 4 5 1 416.36 457.49 27.12 o 5 5 1 1171.30 1038.14 26.53 o 6 5 1 565.25 586.52 21.24 o 7 5 1 1169.32 1229.61 34.95 o 8 5 1 14.92 -13.81 13.81 o 9 5 1 221.30 226.77 28.10 o 10 5 1 2238.04 2186.78 59.90 o 11 5 1 190.31 189.74 18.46 o 12 5 1 1.60 1.79 19.07 o 13 5 1 1066.97 1103.81 93.96 o -14 6 1 1.68 13.07 25.46 o -13 6 1 106.80 57.84 18.31 o -12 6 1 0.80 17.28 12.97 o -11 6 1 503.59 487.60 28.66 o -10 6 1 528.63 539.25 53.54 o -9 6 1 9.47 1.81 11.98 o -8 6 1 800.10 771.90 32.50 o -7 6 1 759.84 841.21 32.87 o -6 6 1 1172.64 1185.65 37.97 o -5 6 1 626.22 671.10 24.38 o -4 6 1 9358.52 9812.12 224.12 o -3 6 1 803.25 797.41 39.54 o -2 6 1 11.39 20.27 12.00 o -1 6 1 61.61 38.28 16.32 o 0 6 1 923.60 971.51 28.39 o 1 6 1 422.34 406.38 17.60 o 2 6 1 323.54 335.42 15.79 o 3 6 1 1090.51 1026.88 27.11 o 4 6 1 82.46 109.55 12.56 o 5 6 1 711.14 716.08 28.36 o 6 6 1 3930.17 4123.83 93.92 o 7 6 1 13.18 -9.39 21.65 o 8 6 1 8.41 10.75 12.48 o 9 6 1 12.88 12.36 13.54 o 10 6 1 403.92 348.28 21.09 o 11 6 1 769.27 698.15 39.92 o 12 6 1 74.37 56.39 24.70 o 13 6 1 22.52 45.70 25.97 o -13 7 1 1.95 -17.99 18.40 o -12 7 1 202.11 209.45 33.75 o -11 7 1 142.70 159.11 48.06 o -10 7 1 444.97 417.26 44.27 o -9 7 1 749.31 785.17 51.52 o -8 7 1 3.90 18.86 17.37 o -7 7 1 284.53 287.81 31.11 o -6 7 1 1077.75 979.29 35.26 o -5 7 1 405.25 408.55 22.28 o -4 7 1 2837.96 3068.56 79.35 o -3 7 1 379.71 423.37 19.39 o -2 7 1 430.17 367.10 20.37 o -1 7 1 4820.57 4702.40 111.51 o 0 7 1 2346.27 2340.52 65.55 o 1 7 1 340.94 358.86 25.57 o 2 7 1 1661.99 1662.24 42.25 o 3 7 1 377.82 390.20 19.21 o 4 7 1 2408.62 2554.11 64.93 o 5 7 1 2442.73 2531.82 64.50 o 6 7 1 286.66 270.03 21.95 o 7 7 1 929.50 958.91 34.15 o 8 7 1 112.59 132.60 20.56 o 9 7 1 142.35 160.74 22.42 o 10 7 1 1039.02 993.03 42.68 o 11 7 1 128.25 140.95 39.94 o 12 7 1 79.14 78.53 20.30 o 13 7 1 125.64 126.59 28.36 o -13 8 1 861.62 904.26 66.97 o -12 8 1 292.15 295.98 48.34 o -11 8 1 1068.06 1194.05 51.23 o -10 8 1 31.70 42.43 20.08 o -9 8 1 691.66 708.72 71.41 o -8 8 1 3636.23 3744.51 111.04 o -7 8 1 62.38 15.64 16.30 o -6 8 1 714.03 706.03 40.76 o -5 8 1 500.82 467.93 33.92 o -4 8 1 0.17 -7.54 13.76 o -3 8 1 668.73 635.54 40.16 o -2 8 1 115.95 79.06 21.38 o -1 8 1 896.65 837.38 34.77 o 0 8 1 248.73 302.11 19.40 o 1 8 1 113.47 138.82 22.97 o 2 8 1 174.62 236.36 22.98 o 3 8 1 2081.17 1977.04 54.94 o 4 8 1 4.91 13.18 13.36 o 5 8 1 1343.10 1377.01 42.29 o 6 8 1 140.90 148.69 17.17 o 7 8 1 1235.89 1263.57 40.06 o 8 8 1 1682.74 1624.61 49.17 o 9 8 1 1087.79 1095.33 45.94 o 10 8 1 185.86 182.69 23.78 o 11 8 1 94.68 114.53 31.13 o 12 8 1 252.79 214.03 38.95 o -12 9 1 333.67 318.32 32.01 o -11 9 1 634.97 588.95 70.94 o -10 9 1 264.22 270.51 33.44 o -9 9 1 1045.11 1044.00 109.95 o -8 9 1 652.54 695.55 33.81 o -7 9 1 490.96 425.57 26.97 o -6 9 1 20.77 28.96 16.45 o -5 9 1 46.79 85.59 24.28 o -4 9 1 124.65 148.28 21.87 o -3 9 1 293.59 308.24 19.66 o -2 9 1 65.92 68.94 15.54 o -1 9 1 107.88 102.22 13.52 o 0 9 1 404.40 429.14 19.50 o 1 9 1 1814.63 1821.47 53.60 o 2 9 1 379.75 364.14 20.83 o 3 9 1 17.71 4.82 12.30 o 4 9 1 2885.23 2950.51 90.42 o 5 9 1 50.38 35.55 15.07 o 6 9 1 2607.28 2802.93 87.54 o 7 9 1 53.08 52.01 16.74 o 8 9 1 1135.13 1057.54 91.67 o 9 9 1 905.24 904.71 40.46 o 10 9 1 14.52 9.79 20.81 o 11 9 1 1827.40 1853.72 106.67 o 12 9 1 227.18 237.99 49.53 o -12 10 1 378.14 374.97 47.30 o -11 10 1 64.70 34.89 25.81 o -10 10 1 284.80 310.46 38.83 o -9 10 1 726.71 631.51 63.49 o -8 10 1 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