#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/35/2103598.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_2103598_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Harrison, William T. A.' 'Low, John N.' 'Sime, Jamie G.' 'Wardell, James L.' _publ_section_title ; Patterns of soft C---H···O hydrogen bonding in diaryl sulfones ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 190 _journal_page_last 200 _journal_volume 57 _journal_year 2001 _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 110.625 _cell_angle_gamma 90.000 _cell_length_a 12.9682 _cell_length_b 7.5293 _cell_length_c 14.4627 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8134 _[local]_cod_data_source_file bm00364sup5.hkl _[local]_cod_data_source_block 4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 254.57 _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 4949.68 5149.61 154.60 o 4 0 0 11.46 13.64 5.19 o 6 0 0 25.66 15.96 6.07 o 8 0 0 749.18 767.55 30.86 o 10 0 0 1329.64 1403.16 69.88 o 12 0 0 138.44 162.54 31.41 o 14 0 0 0.74 -6.58 26.41 o 1 1 0 8442.38 7118.55 387.68 o 2 1 0 27117.13 25494.86 587.51 o 3 1 0 1224.69 1289.66 45.97 o 4 1 0 158.39 155.54 12.30 o 5 1 0 104.23 107.59 5.58 o 6 1 0 79.38 92.56 5.30 o 7 1 0 0.55 3.48 4.85 o 8 1 0 1099.23 1115.37 29.38 o 9 1 0 410.21 375.33 14.87 o 10 1 0 701.66 720.61 26.87 o 11 1 0 383.21 351.39 18.01 o 12 1 0 2.20 10.19 12.19 o 13 1 0 0.40 24.42 14.62 o 14 1 0 6.30 52.47 26.56 o 1 2 0 3185.22 2915.95 159.86 o 2 2 0 9872.96 9229.63 539.59 o 3 2 0 186.26 130.34 7.61 o 4 2 0 56.78 52.65 8.82 o 5 2 0 639.70 678.51 19.26 o 6 2 0 297.19 307.67 11.33 o 7 2 0 0.59 -3.62 5.72 o 8 2 0 124.30 128.39 9.17 o 9 2 0 568.47 505.10 24.14 o 10 2 0 12.75 13.56 8.82 o 11 2 0 128.08 107.19 17.07 o 12 2 0 56.03 60.95 14.91 o 13 2 0 5.44 -16.93 29.56 o 14 2 0 16.29 20.80 35.66 o 1 3 0 893.64 866.58 47.65 o 2 3 0 136.25 99.38 19.06 o 3 3 0 643.34 730.41 48.09 o 4 3 0 2937.22 3143.17 110.85 o 5 3 0 865.71 908.14 45.30 o 6 3 0 595.18 614.49 20.91 o 7 3 0 5.74 2.80 7.72 o 8 3 0 50.01 38.04 9.58 o 9 3 0 331.19 308.41 21.53 o 10 3 0 239.66 230.77 19.27 o 11 3 0 182.19 225.37 21.43 o 12 3 0 1.63 9.31 14.92 o 13 3 0 11.26 -5.05 24.98 o 14 3 0 1.18 18.33 33.46 o 0 4 0 0.03 17.11 12.84 o 1 4 0 45.45 27.81 17.11 o 2 4 0 1666.94 1793.83 354.53 o 3 4 0 1331.78 1303.58 93.93 o 4 4 0 825.61 882.98 36.99 o 5 4 0 0.02 -10.17 10.17 o 6 4 0 6.85 -6.06 12.60 o 7 4 0 2.06 11.53 9.92 o 8 4 0 13.00 6.39 10.94 o 9 4 0 111.08 121.24 16.82 o 10 4 0 22.31 16.22 12.69 o 11 4 0 6.68 16.45 13.02 o 12 4 0 45.55 43.75 31.02 o 13 4 0 106.14 151.76 36.74 o 1 5 0 441.60 505.80 30.44 o 2 5 0 190.32 178.33 31.89 o 3 5 0 15.99 5.15 12.37 o 4 5 0 300.05 307.75 22.48 o 5 5 0 622.66 682.16 71.54 o 6 5 0 445.67 426.46 34.42 o 7 5 0 12.13 -2.76 15.38 o 8 5 0 24.92 25.94 14.20 o 9 5 0 9.88 -5.19 13.82 o 10 5 0 0.28 -11.92 17.47 o 11 5 0 204.75 264.09 39.83 o 12 5 0 43.95 20.26 34.14 o 0 6 0 204.82 145.66 36.37 o 1 6 0 62.72 52.19 20.44 o 2 6 0 3.67 -19.66 19.66 o 3 6 0 528.75 569.87 91.21 o 4 6 0 525.43 550.98 64.37 o 5 6 0 30.04 15.14 13.85 o 6 6 0 16.19 11.24 14.63 o 7 6 0 0.31 7.89 17.71 o 8 6 0 32.47 26.70 17.99 o 9 6 0 3.51 34.68 19.90 o 10 6 0 12.67 -25.25 31.43 o 11 6 0 6.94 -4.83 29.11 o 1 7 0 30.04 22.94 31.99 o 2 7 0 190.94 223.38 32.49 o 3 7 0 15.99 -11.30 18.13 o 4 7 0 18.91 1.89 18.13 o 5 7 0 32.77 10.09 17.69 o 6 7 0 66.34 73.07 26.43 o 7 7 0 60.68 75.06 21.09 o 8 7 0 0.01 0.43 23.03 o 9 7 0 11.36 -11.60 28.64 o 0 8 0 81.71 91.60 49.01 o 1 8 0 10.01 22.45 35.79 o 2 8 0 2.19 20.60 29.65 o 3 8 0 0.27 -14.48 22.39 o 4 8 0 36.40 38.40 22.09 o 5 8 0 9.36 18.95 32.76 o 6 8 0 9.21 46.68 24.32 o 7 8 0 0.19 17.34 33.69 o 1 9 0 2.04 -27.98 27.98 o 2 9 0 12.59 -26.24 35.55 o 3 9 0 0.05 -11.41 36.14 o -15 0 1 8.66 -17.76 28.31 o -13 0 1 0.08 -5.41 14.69 o -11 0 1 65.26 70.30 14.46 o -9 0 1 0.17 6.06 9.54 o -7 0 1 956.27 891.44 31.62 o -5 0 1 301.13 228.76 9.42 o -3 0 1 9593.90 8189.30 300.26 o -1 0 1 2515.15 2339.14 108.32 o 1 0 1 2910.64 1583.99 171.14 o 3 0 1 2208.38 2198.78 69.11 o 5 0 1 6800.66 6575.85 287.94 o 7 0 1 22.65 18.14 6.70 o 9 0 1 804.35 829.74 38.61 o 11 0 1 386.05 420.35 27.96 o 13 0 1 0.00 -11.06 18.64 o -15 1 1 18.22 27.26 30.33 o -14 1 1 1.48 -0.06 21.54 o -13 1 1 5.37 27.57 14.73 o -12 1 1 1.39 8.46 11.23 o -11 1 1 2.76 -0.10 8.74 o -10 1 1 69.82 73.30 8.55 o -9 1 1 263.97 257.80 11.60 o -8 1 1 78.66 78.19 7.13 o -7 1 1 50.82 42.39 6.00 o -6 1 1 549.61 609.39 15.01 o -5 1 1 5284.57 4723.11 194.68 o -4 1 1 2473.50 2533.46 80.97 o -3 1 1 10138.79 10424.04 266.91 o -2 1 1 721.12 644.51 54.32 o -1 1 1 1456.64 1582.68 61.68 o 0 1 1 1360.07 1295.26 45.69 o 1 1 1 9.06 10.65 3.00 o 2 1 1 462.65 514.85 18.56 o 3 1 1 337.55 303.23 9.54 o 4 1 1 8.01 1.36 2.97 o 5 1 1 1404.50 1404.03 34.55 o 6 1 1 244.84 244.99 8.79 o 7 1 1 4511.92 4761.96 169.81 o 8 1 1 694.78 722.73 23.34 o 9 1 1 0.23 -2.17 6.13 o 10 1 1 334.64 332.71 14.33 o 11 1 1 70.83 56.47 12.65 o 12 1 1 4.18 6.58 16.14 o 13 1 1 30.84 52.11 22.37 o 14 1 1 3.89 -21.95 25.88 o -14 2 1 6.04 5.58 23.36 o -13 2 1 69.26 97.63 17.79 o -12 2 1 2.92 -2.54 12.32 o -11 2 1 55.85 61.02 11.79 o -10 2 1 0.92 -8.40 8.40 o -9 2 1 0.54 -6.53 7.57 o -8 2 1 150.94 155.28 10.37 o -7 2 1 1093.31 1128.83 35.02 o -6 2 1 257.40 239.55 12.60 o -5 2 1 629.19 667.59 18.04 o -4 2 1 452.40 419.50 13.82 o -3 2 1 4756.33 4483.13 321.35 o -2 2 1 10743.78 11465.69 472.51 o -1 2 1 4433.96 4658.96 246.66 o 0 2 1 3349.55 3445.11 229.48 o 1 2 1 919.22 997.26 62.04 o 2 2 1 167.79 117.75 9.10 o 3 2 1 2242.20 2135.08 78.87 o 4 2 1 205.38 174.52 11.40 o 5 2 1 2444.38 2484.62 62.75 o 6 2 1 1555.86 1670.59 80.03 o 7 2 1 110.45 100.97 8.94 o 8 2 1 39.58 41.30 7.44 o 9 2 1 240.63 255.35 13.94 o 10 2 1 413.22 404.20 20.85 o 11 2 1 18.86 14.17 11.66 o 12 2 1 16.87 17.24 14.81 o 13 2 1 9.42 -25.94 25.94 o 14 2 1 0.23 -31.30 31.30 o -14 3 1 34.45 58.02 24.61 o -13 3 1 5.37 42.74 22.93 o -12 3 1 211.54 242.79 20.25 o -11 3 1 0.00 -6.32 11.48 o -10 3 1 0.73 -4.17 9.63 o -9 3 1 0.22 3.94 8.72 o -8 3 1 141.42 137.53 10.76 o -7 3 1 35.47 39.99 7.23 o -6 3 1 1610.22 1730.18 56.24 o -5 3 1 1415.27 1498.12 57.07 o -4 3 1 653.16 739.10 42.79 o -3 3 1 195.24 196.79 17.96 o -2 3 1 1170.96 1106.56 91.79 o -1 3 1 787.49 878.25 70.79 o 0 3 1 839.71 774.20 64.57 o 1 3 1 621.25 477.43 26.25 o 2 3 1 403.58 383.27 25.18 o 3 3 1 26.44 29.19 8.49 o 4 3 1 1058.80 1109.57 60.53 o 5 3 1 249.14 232.72 16.06 o 6 3 1 204.63 211.18 11.71 o 7 3 1 135.93 139.71 12.22 o 8 3 1 242.11 224.06 14.45 o 9 3 1 347.20 345.72 20.73 o 10 3 1 12.53 0.29 9.51 o 11 3 1 11.67 15.43 11.58 o 12 3 1 18.54 5.37 22.90 o 13 3 1 14.87 52.92 32.05 o -13 4 1 1.32 -23.97 23.97 o -12 4 1 7.81 34.07 18.27 o -11 4 1 0.01 22.82 15.06 o -10 4 1 28.06 35.46 12.65 o -9 4 1 62.46 43.88 12.47 o -8 4 1 441.28 404.78 25.30 o -7 4 1 22.26 26.62 9.97 o -6 4 1 24.79 31.64 11.32 o -5 4 1 180.76 141.95 20.12 o -4 4 1 3389.13 3697.46 138.25 o -2 4 1 706.88 709.05 57.56 o -1 4 1 104.21 161.61 25.67 o 0 4 1 336.00 427.45 32.48 o 1 4 1 1816.91 1849.45 115.52 o 2 4 1 137.81 157.85 16.97 o 3 4 1 397.94 476.12 23.67 o 4 4 1 9.53 4.78 8.89 o 5 4 1 30.57 10.23 10.81 o 6 4 1 726.18 759.99 62.30 o 7 4 1 36.43 24.45 10.61 o 8 4 1 167.27 184.70 17.45 o 9 4 1 50.16 59.86 15.56 o 10 4 1 0.02 -2.03 10.85 o 11 4 1 28.88 42.98 28.30 o 12 4 1 4.54 2.34 19.08 o 13 4 1 0.00 -20.76 58.94 o -12 5 1 47.32 117.88 35.01 o -11 5 1 5.46 -14.77 20.29 o -10 5 1 0.30 15.58 14.72 o -9 5 1 164.94 170.53 25.17 o -8 5 1 184.13 151.26 23.51 o -7 5 1 510.88 546.08 36.90 o -6 5 1 913.23 862.75 51.35 o -5 5 1 128.01 112.42 14.77 o -4 5 1 174.14 160.54 36.97 o -3 5 1 192.88 175.22 31.70 o -2 5 1 147.30 112.21 27.62 o -1 5 1 508.04 491.24 49.20 o 0 5 1 0.44 40.65 23.53 o 1 5 1 0.02 -15.13 15.13 o 2 5 1 22.11 18.35 12.64 o 3 5 1 198.09 209.20 17.02 o 4 5 1 192.94 224.19 20.11 o 5 5 1 29.10 53.61 14.09 o 6 5 1 34.04 31.96 13.92 o 7 5 1 210.52 233.17 25.29 o 8 5 1 45.01 61.30 14.95 o 9 5 1 0.55 7.20 15.63 o 10 5 1 63.07 42.65 24.32 o 11 5 1 48.17 47.31 60.38 o 12 5 1 4.57 51.55 36.30 o -11 6 1 19.55 21.28 45.76 o -10 6 1 17.64 29.88 22.55 o -9 6 1 85.92 104.77 20.63 o -8 6 1 15.71 24.42 18.41 o -7 6 1 143.70 109.64 21.70 o -6 6 1 250.46 235.35 24.83 o -5 6 1 75.66 51.83 17.10 o -4 6 1 229.22 208.85 19.56 o -3 6 1 780.73 594.12 80.71 o -2 6 1 1.84 21.20 25.48 o -1 6 1 6.19 0.00 25.48 o 0 6 1 27.25 18.28 18.02 o 1 6 1 254.87 263.26 29.53 o 2 6 1 47.47 48.24 13.92 o 3 6 1 41.44 49.87 18.13 o 4 6 1 12.96 2.32 13.77 o 5 6 1 6.45 21.17 14.63 o 6 6 1 24.17 7.18 15.90 o 7 6 1 33.54 27.60 16.70 o 8 6 1 3.91 8.66 13.08 o 9 6 1 48.20 70.39 20.46 o 10 6 1 0.16 -30.10 30.10 o -9 7 1 106.72 124.22 60.19 o -8 7 1 141.33 166.54 32.18 o -7 7 1 128.80 154.51 39.53 o -6 7 1 64.29 71.70 19.45 o -5 7 1 185.58 198.88 27.49 o -4 7 1 23.66 46.25 18.01 o -3 7 1 1.36 21.20 42.40 o -2 7 1 0.27 -26.41 26.41 o -1 7 1 104.51 86.14 29.26 o 0 7 1 20.18 -5.90 31.02 o 1 7 1 0.22 12.46 23.35 o 2 7 1 68.38 83.95 20.53 o 3 7 1 32.49 10.90 23.15 o 4 7 1 55.46 61.86 18.96 o 5 7 1 23.23 36.89 20.73 o 6 7 1 37.81 64.79 21.69 o 7 7 1 8.30 0.48 22.18 o 8 7 1 0.08 25.36 24.50 o 9 7 1 1.93 -36.59 36.59 o -7 8 1 48.17 80.31 34.19 o -6 8 1 23.72 3.52 32.22 o -5 8 1 36.53 50.42 25.99 o -4 8 1 6.31 16.00 21.88 o -3 8 1 33.12 26.66 25.21 o -2 8 1 51.82 57.24 38.90 o -1 8 1 18.87 4.25 34.72 o 0 8 1 6.42 5.87 35.38 o 1 8 1 0.67 -6.97 23.47 o 2 8 1 2.92 8.51 50.36 o 3 8 1 5.37 6.39 27.28 o 4 8 1 0.00 8.00 24.81 o 5 8 1 21.94 40.89 26.36 o 6 8 1 0.77 -13.99 26.70 o 7 8 1 0.69 10.96 54.26 o -3 9 1 38.97 40.54 41.61 o -2 9 1 8.27 -50.46 50.46 o -1 9 1 0.31 -37.20 46.59 o 0 9 1 7.95 -27.58 34.37 o 1 9 1 13.73 -4.32 45.92 o 2 9 1 11.32 33.78 30.83 o -14 0 2 114.87 106.45 21.69 o -12 0 2 858.40 831.18 52.10 o -10 0 2 56.34 58.98 13.24 o -8 0 2 1483.84 1456.03 49.16 o -6 0 2 0.09 -2.08 5.16 o -4 0 2 764.80 662.54 21.93 o -2 0 2 0.74 2.14 6.61 o 0 0 2 124.02 151.79 7.75 o 2 0 2 1080.09 971.32 40.16 o 4 0 2 6650.04 7236.65 216.07 o 6 0 2 107.53 93.50 9.01 o 8 0 2 201.15 177.73 14.82 o 10 0 2 102.25 114.20 23.96 o 12 0 2 54.96 37.42 15.26 o 14 0 2 6.32 -6.61 43.56 o -15 1 2 11.11 -10.37 32.11 o -14 1 2 9.65 16.37 17.60 o -13 1 2 25.18 34.53 13.04 o -12 1 2 284.51 297.36 19.81 o -11 1 2 68.65 64.32 10.75 o -10 1 2 2444.63 2707.25 82.74 o -9 1 2 143.56 121.03 8.20 o -8 1 2 17.80 17.58 5.87 o -7 1 2 305.63 291.07 10.03 o -6 1 2 18.74 8.08 4.71 o -5 1 2 889.27 879.24 24.86 o -4 1 2 0.50 -1.54 3.16 o -3 1 2 56.57 74.05 5.61 o -2 1 2 496.54 476.55 41.64 o -1 1 2 3.33 2.83 2.22 o 0 1 2 234.35 235.48 7.85 o 1 1 2 823.78 824.37 23.96 o 2 1 2 8.35 5.34 3.20 o 3 1 2 13.45 24.06 9.06 o 4 1 2 941.16 1053.65 30.14 o 5 1 2 694.91 758.60 63.09 o 6 1 2 1313.16 1540.92 44.34 o 7 1 2 20.23 21.87 7.22 o 8 1 2 90.69 78.70 8.19 o 9 1 2 75.88 73.14 10.73 o 10 1 2 531.46 610.86 33.99 o 11 1 2 14.99 24.45 13.25 o 12 1 2 75.34 91.20 21.35 o 13 1 2 0.33 10.14 26.05 o 14 1 2 0.01 23.01 35.66 o -15 2 2 19.71 9.51 32.55 o -14 2 2 46.11 25.01 23.00 o -13 2 2 29.75 51.76 14.95 o -12 2 2 365.96 369.46 22.71 o -11 2 2 588.69 639.72 31.78 o -10 2 2 10.65 6.82 9.42 o -9 2 2 216.29 181.05 11.26 o -8 2 2 906.15 938.43 29.54 o -7 2 2 63.61 59.03 7.94 o -6 2 2 6.45 12.00 6.34 o -5 2 2 3096.22 3049.13 107.54 o -4 2 2 636.40 651.91 21.56 o -3 2 2 1474.08 1361.26 146.63 o -2 2 2 617.55 623.70 30.32 o -1 2 2 462.36 480.38 67.29 o 0 2 2 64.93 67.42 7.12 o 1 2 2 1380.06 1348.70 53.81 o 2 2 2 3727.33 3980.41 113.77 o 3 2 2 705.89 736.42 21.49 o 4 2 2 313.73 281.32 10.25 o 5 2 2 18.40 18.14 4.88 o 6 2 2 46.96 67.86 6.10 o 7 2 2 0.57 2.25 5.39 o 8 2 2 34.28 31.12 7.44 o 9 2 2 14.42 5.03 7.13 o 10 2 2 25.12 56.33 20.27 o 11 2 2 109.51 118.07 20.66 o 12 2 2 92.65 116.57 31.86 o 13 2 2 1.92 28.18 26.00 o -14 3 2 0.35 2.86 22.68 o -13 3 2 106.85 73.90 17.39 o -12 3 2 35.62 47.54 15.41 o -11 3 2 143.15 116.12 14.29 o -10 3 2 61.18 43.44 10.71 o -9 3 2 801.24 781.02 35.30 o -8 3 2 407.84 413.68 20.49 o -7 3 2 873.64 926.61 29.44 o -6 3 2 1075.04 1069.94 33.32 o -5 3 2 67.16 58.76 8.81 o -4 3 2 428.00 466.19 86.35 o -3 3 2 359.51 316.48 31.15 o -2 3 2 9.29 6.50 10.66 o -1 3 2 2155.04 2066.10 150.72 o 0 3 2 205.78 212.30 13.98 o 1 3 2 918.08 856.78 49.20 o 2 3 2 2.67 21.05 7.42 o 3 3 2 361.02 376.44 15.66 o 4 3 2 785.86 878.78 38.23 o 5 3 2 76.16 78.12 9.66 o 6 3 2 162.61 145.71 9.94 o 7 3 2 2.71 4.19 7.36 o 8 3 2 210.21 212.90 12.86 o 9 3 2 98.52 99.18 8.75 o 10 3 2 0.01 -10.05 14.69 o 11 3 2 46.60 35.20 20.05 o 12 3 2 26.19 22.61 24.83 o 13 3 2 64.69 138.00 35.51 o -13 4 2 14.42 21.59 22.95 o -12 4 2 14.16 58.42 15.69 o -11 4 2 125.93 116.49 15.33 o -10 4 2 44.58 42.48 13.08 o -9 4 2 266.71 251.83 17.80 o -8 4 2 84.86 78.61 15.30 o -7 4 2 820.65 823.76 34.16 o -6 4 2 479.43 488.60 23.07 o -5 4 2 1732.89 1724.82 123.45 o -4 4 2 1.79 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