#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:48:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181100 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/80/2218082.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_2218082_Fobs loop_ _publ_author_name 'Ravindran Durai Nayagam, B.' 'Jebas, Samuel Robinson' 'Johnson Jeyakumar, H.' 'Schollmeyer, Dieter' _publ_section_title ; 2-(Benzylsulfanyl)pyridine N-oxide ; _journal_coeditor_code CI2583 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o928 _journal_volume 64 _journal_year 2008 _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 97.816 _cell_angle_gamma 90.000 _cell_length_a 5.7277 _cell_length_b 15.8760 _cell_length_c 11.6498 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.8210 _cod_data_source_file ci2583Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b1 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 108.00 _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 1 0 0 1151.80 961.66 10.50 o 2 0 0 6.65 7.85 0.48 o 3 0 0 596.82 566.96 8.20 o 4 0 0 174.11 171.18 4.32 o 5 0 0 617.50 606.18 10.54 o 6 0 0 86.16 82.31 2.70 o 1 1 0 1217.58 1158.57 12.47 o 2 1 0 449.91 448.47 5.84 o 3 1 0 5.64 4.65 0.49 o 4 1 0 330.96 314.29 6.17 o 5 1 0 181.74 171.89 4.80 o 6 1 0 179.58 172.49 4.81 o 0 2 0 4497.37 3702.90 57.64 o 1 2 0 7660.59 6450.42 100.66 o 2 2 0 444.48 469.23 6.28 o 3 2 0 616.71 666.53 8.78 o 4 2 0 38.77 34.60 1.47 o 5 2 0 40.33 42.17 1.88 o 6 2 0 253.50 238.34 5.59 o 1 3 0 433.56 375.57 4.91 o 2 3 0 114.15 111.60 2.48 o 3 3 0 790.76 817.62 10.91 o 4 3 0 595.19 609.25 9.18 o 5 3 0 512.99 506.02 8.60 o 6 3 0 253.76 241.19 5.48 o 0 4 0 255.16 236.67 3.40 o 1 4 0 2522.61 2464.52 26.30 o 2 4 0 1.71 1.76 0.31 o 3 4 0 146.59 168.58 3.84 o 4 4 0 6.54 9.24 0.93 o 5 4 0 8.99 12.13 1.13 o 6 4 0 2.27 3.24 0.64 o 1 5 0 263.70 282.78 4.27 o 2 5 0 195.32 203.03 3.79 o 3 5 0 40.81 46.42 1.59 o 4 5 0 0.68 -0.39 0.64 o 5 5 0 126.97 127.88 3.49 o 6 5 0 24.57 20.79 1.30 o 0 6 0 2745.52 2676.99 28.77 o 1 6 0 7.80 6.35 0.46 o 2 6 0 435.06 403.45 6.22 o 3 6 0 767.74 715.78 10.29 o 4 6 0 21.76 21.60 1.35 o 5 6 0 7.99 6.67 0.86 o 6 6 0 6.02 4.22 0.72 o 1 7 0 133.81 128.08 2.80 o 2 7 0 75.31 102.89 2.69 o 3 7 0 536.31 550.76 8.62 o 4 7 0 190.08 202.92 4.95 o 5 7 0 110.52 106.71 2.94 o 6 7 0 63.35 61.72 1.93 o 0 8 0 9.65 4.82 0.45 o 1 8 0 104.53 120.16 2.84 o 2 8 0 235.88 292.40 5.30 o 3 8 0 213.31 208.64 4.68 o 4 8 0 174.03 168.80 4.45 o 5 8 0 70.47 68.23 2.24 o 6 8 0 0.66 0.29 0.50 o 1 9 0 48.24 43.46 1.43 o 2 9 0 236.97 242.09 4.82 o 3 9 0 66.39 67.99 2.11 o 4 9 0 285.53 297.77 6.18 o 5 9 0 107.96 110.71 3.37 o 6 9 0 62.36 72.07 2.15 o 0 10 0 1.14 0.69 0.29 o 1 10 0 1539.85 1589.98 19.13 o 2 10 0 393.10 381.80 6.66 o 3 10 0 0.57 0.26 0.55 o 4 10 0 131.74 119.58 3.60 o 5 10 0 0.35 1.06 0.50 o 1 11 0 10.56 12.42 0.86 o 2 11 0 30.61 31.45 1.41 o 3 11 0 13.53 16.48 1.13 o 4 11 0 1.73 1.97 0.66 o 5 11 0 8.20 10.53 0.84 o 0 12 0 486.28 473.12 7.77 o 1 12 0 325.14 325.14 6.09 o 2 12 0 815.47 793.17 11.53 o 3 12 0 52.88 49.47 1.82 o 4 12 0 117.83 124.15 3.49 o 5 12 0 42.66 42.72 1.44 o 1 13 0 0.45 0.72 0.43 o 2 13 0 121.66 117.33 3.48 o 3 13 0 30.92 34.01 1.50 o 4 13 0 36.76 35.45 1.44 o 5 13 0 3.69 4.95 0.52 o 0 14 0 297.59 302.92 6.02 o 1 14 0 421.11 440.38 7.65 o 2 14 0 38.75 46.11 1.73 o 3 14 0 47.34 49.73 1.75 o 4 14 0 36.00 39.18 1.41 o 1 15 0 80.27 84.21 2.40 o 2 15 0 45.41 48.07 1.71 o 3 15 0 83.69 95.03 2.82 o 4 15 0 6.32 9.36 0.68 o 0 16 0 762.40 788.26 11.32 o 1 16 0 97.63 97.35 3.01 o 2 16 0 106.39 108.00 3.05 o 3 16 0 20.03 22.48 1.00 o 1 17 0 94.65 91.39 2.71 o 2 17 0 2.01 1.64 0.40 o 3 17 0 0.40 0.08 0.37 o 0 18 0 42.35 45.11 1.45 o 1 18 0 13.82 15.55 0.86 o 2 18 0 160.34 167.83 3.35 o 1 19 0 1.50 2.56 0.37 o -6 1 1 180.53 180.08 4.66 o -5 1 1 525.72 525.47 8.97 o -4 1 1 258.45 247.96 4.94 o -3 1 1 26.40 23.33 0.91 o -2 1 1 5.08 11.95 0.51 o -1 1 1 823.16 802.10 8.74 o 0 1 1 66.83 63.73 1.39 o 1 1 1 884.59 889.51 9.69 o 2 1 1 1657.96 1655.20 18.09 o 3 1 1 1778.83 1924.03 21.85 o 4 1 1 419.87 415.33 7.31 o 5 1 1 211.36 204.00 5.34 o 6 1 1 87.71 86.75 2.80 o -6 2 1 86.84 88.72 2.60 o -5 2 1 233.21 229.35 5.23 o -4 2 1 136.83 149.67 3.59 o -3 2 1 1315.44 1433.38 16.63 o -2 2 1 1781.66 1835.77 19.88 o -1 2 1 3508.60 3541.72 58.31 o 0 2 1 35.42 42.49 0.60 o 1 2 1 1722.30 1819.38 19.22 o 2 2 1 2762.31 2856.12 30.27 o 3 2 1 2358.63 2478.88 27.33 o 4 2 1 33.01 32.34 1.39 o 5 2 1 15.84 18.08 1.24 o 6 2 1 11.39 12.44 1.07 o -6 3 1 23.31 24.52 1.33 o -5 3 1 443.65 466.65 8.09 o -4 3 1 59.82 76.64 2.10 o -3 3 1 175.86 192.36 3.72 o -2 3 1 198.61 201.22 3.32 o -1 3 1 701.46 742.60 8.52 o 0 3 1 3705.24 3564.59 42.28 o 1 3 1 894.04 962.80 10.83 o 2 3 1 309.58 334.49 4.89 o 3 3 1 24.82 25.66 1.08 o 4 3 1 38.84 37.98 1.48 o 5 3 1 8.10 9.38 0.85 o 6 3 1 3.98 3.94 0.80 o -6 4 1 0.97 -0.26 0.77 o -5 4 1 4.67 4.90 0.75 o -4 4 1 323.15 365.25 6.55 o -3 4 1 3749.40 3937.04 42.48 o -2 4 1 2.99 4.35 0.38 o -1 4 1 795.13 785.79 9.23 o 0 4 1 3913.23 3800.60 275.68 o 1 4 1 72.84 57.33 1.45 o 2 4 1 1543.68 1562.41 17.79 o 3 4 1 232.57 248.56 4.72 o 4 4 1 47.93 37.40 1.59 o 5 4 1 27.74 25.94 1.44 o 6 4 1 23.44 26.80 1.38 o -6 5 1 11.62 11.31 0.94 o -5 5 1 9.49 11.17 1.05 o -4 5 1 23.93 27.46 1.38 o -3 5 1 49.19 61.26 1.80 o -2 5 1 507.54 536.03 7.41 o -1 5 1 279.90 286.29 4.31 o 0 5 1 2.01 1.67 0.19 o 1 5 1 2772.89 2654.29 28.55 o 2 5 1 621.68 592.56 8.12 o 3 5 1 283.45 308.64 5.65 o 4 5 1 3.73 4.19 0.65 o 5 5 1 72.15 74.50 2.50 o 6 5 1 154.68 174.33 4.34 o -6 6 1 16.93 17.23 1.11 o -5 6 1 4.25 3.40 0.83 o -4 6 1 98.91 101.90 2.87 o -3 6 1 73.06 84.59 2.24 o -2 6 1 1.32 5.50 0.53 o -1 6 1 381.35 379.62 5.55 o 0 6 1 125.20 117.52 1.72 o 1 6 1 34.92 43.86 1.22 o 2 6 1 35.97 34.73 1.22 o 3 6 1 119.22 135.25 3.50 o 4 6 1 573.89 577.31 9.50 o 5 6 1 42.92 42.29 1.82 o 6 6 1 77.25 74.60 2.16 o -6 7 1 65.31 58.20 1.99 o -5 7 1 87.24 91.60 2.82 o -4 7 1 8.51 7.81 0.81 o -3 7 1 35.18 36.07 1.44 o -2 7 1 54.56 72.74 2.24 o -1 7 1 175.92 171.03 3.37 o 0 7 1 180.51 170.80 4.91 o 1 7 1 1177.81 1178.38 14.10 o 2 7 1 1711.85 1786.24 20.83 o 3 7 1 173.22 175.99 4.15 o 4 7 1 16.50 16.43 1.15 o 5 7 1 31.07 35.19 1.58 o 6 7 1 117.77 123.52 3.23 o -6 8 1 1.54 2.93 0.56 o -5 8 1 92.73 86.78 2.62 o -4 8 1 252.46 240.00 5.55 o -3 8 1 208.60 187.52 4.42 o -2 8 1 862.78 793.67 10.79 o -1 8 1 767.81 768.25 10.11 o 0 8 1 617.20 553.93 20.81 o 1 8 1 950.19 916.27 11.67 o 2 8 1 126.72 106.62 2.89 o 3 8 1 20.09 15.49 1.02 o 4 8 1 23.10 21.14 1.29 o 5 8 1 11.77 10.83 0.95 o 6 8 1 0.97 3.40 0.54 o -6 9 1 19.49 18.90 0.96 o -5 9 1 0.20 1.17 0.61 o -4 9 1 142.98 127.83 3.83 o -3 9 1 7.71 4.50 0.63 o -2 9 1 10.23 11.36 0.82 o -1 9 1 44.18 56.10 1.65 o 0 9 1 2.63 2.95 0.35 o 1 9 1 133.69 168.61 3.67 o 2 9 1 241.45 252.26 4.99 o 3 9 1 249.08 253.21 5.36 o 4 9 1 68.64 67.67 2.27 o 5 9 1 15.49 14.99 0.97 o 6 9 1 2.93 2.88 0.45 o -5 10 1 46.09 47.34 1.74 o -4 10 1 319.97 300.99 6.21 o -3 10 1 365.20 354.45 6.68 o -2 10 1 429.35 422.98 7.13 o -1 10 1 140.50 122.81 3.20 o 0 10 1 895.39 884.30 22.10 o 1 10 1 744.84 729.07 10.23 o 2 10 1 134.41 130.94 3.51 o 3 10 1 80.22 68.65 2.21 o 4 10 1 108.90 114.57 3.51 o 5 10 1 9.65 11.25 0.84 o -5 11 1 245.26 225.19 4.66 o -4 11 1 204.21 208.38 4.85 o -3 11 1 154.09 142.02 3.94 o -2 11 1 105.71 107.87 3.24 o -1 11 1 37.82 33.99 1.37 o 0 11 1 77.04 73.27 1.54 o 1 11 1 43.08 40.42 1.53 o 2 11 1 263.56 240.34 5.10 o 3 11 1 394.23 390.53 7.12 o 4 11 1 693.32 664.19 10.22 o 5 11 1 79.30 87.72 2.63 o -5 12 1 54.80 56.36 1.66 o -4 12 1 0.58 0.75 0.46 o -3 12 1 74.29 73.76 2.25 o -2 12 1 113.36 110.34 3.32 o -1 12 1 0.07 -0.65 0.65 o 0 12 1 0.88 0.27 0.52 o 1 12 1 128.40 121.32 3.41 o 2 12 1 13.90 13.22 1.08 o 3 12 1 22.32 23.73 1.28 o 4 12 1 4.93 5.77 0.72 o 5 12 1 3.21 1.92 0.39 o -5 13 1 109.08 119.72 2.75 o -4 13 1 235.30 229.07 4.81 o -3 13 1 6.11 5.80 0.68 o -2 13 1 55.91 55.20 1.92 o -1 13 1 16.58 16.17 1.09 o 0 13 1 2.38 4.10 0.46 o 1 13 1 141.48 148.43 3.88 o 2 13 1 71.66 70.17 2.21 o 3 13 1 314.30 310.08 6.06 o 4 13 1 156.33 163.42 3.83 o 5 13 1 111.70 115.15 2.57 o -4 14 1 167.76 175.65 3.85 o -3 14 1 35.99 38.17 1.54 o -2 14 1 312.58 298.71 5.94 o -1 14 1 131.00 128.68 3.66 o 0 14 1 321.49 316.56 4.36 o 1 14 1 998.50 985.28 13.64 o 2 14 1 0.41 0.89 0.47 o 3 14 1 15.45 15.88 1.06 o 4 14 1 27.15 31.93 1.24 o -4 15 1 3.45 4.66 0.50 o -3 15 1 9.97 12.09 0.86 o -2 15 1 0.38 0.73 0.39 o -1 15 1 7.05 8.82 0.84 o 0 15 1 10.71 10.42 0.69 o 1 15 1 105.82 104.87 3.18 o 2 15 1 21.78 21.56 1.19 o 3 15 1 32.55 26.32 1.21 o 4 15 1 0.16 -0.13 0.44 o -3 16 1 102.50 108.93 2.86 o -2 16 1 96.49 98.76 2.92 o -1 16 1 134.53 137.24 3.61 o 0 16 1 64.05 63.81 1.44 o 1 16 1 42.22 36.98 1.52 o 2 16 1 122.86 121.25 3.22 o 3 16 1 4.44 6.67 0.61 o -3 17 1 47.06 53.78 1.47 o -2 17 1 13.72 15.73 0.89 o -1 17 1 119.19 119.52 3.16 o 0 17 1 59.18 62.28 2.74 o 1 17 1 178.42 179.10 3.97 o 2 17 1 15.15 16.66 0.93 o 3 17 1 15.65 18.52 0.80 o -2 18 1 5.03 4.29 0.50 o -1 18 1 4.22 5.00 0.56 o 0 18 1 41.60 39.56 0.98 o 1 18 1 16.57 18.14 0.88 o 2 18 1 3.31 3.25 0.42 o -1 19 1 14.27 14.41 0.72 o 0 19 1 123.43 124.95 1.90 o 1 19 1 0.42 1.74 0.30 o -6 0 2 129.51 133.95 3.91 o -5 0 2 47.77 46.87 1.86 o -4 0 2 1914.58 1818.67 21.63 o -3 0 2 1322.57 1340.35 15.66 o -2 0 2 5.96 10.04 0.48 o -1 0 2 8142.00 8606.13 115.68 o 0 0 2 85.51 93.35 1.45 o 1 0 2 1120.73 1167.97 12.68 o 2 0 2 1779.16 1907.92 20.82 o 3 0 2 80.42 80.19 2.27 o 4 0 2 192.73 178.92 4.27 o 5 0 2 13.58 14.76 1.09 o 6 0 2 29.73 28.63 1.42 o -6 1 2 112.91 109.83 3.46 o -5 1 2 263.78 265.21 5.71 o -4 1 2 39.58 37.45 1.43 o -3 1 2 104.55 122.38 2.70 o -2 1 2 437.66 461.16 5.92 o -1 1 2 3959.91 4188.73 65.78 o 0 1 2 176.37 175.63 1.65 o 1 1 2 2219.76 2206.00 43.62 o 2 1 2 10.09 8.12 0.49 o 3 1 2 563.65 573.75 8.00 o 4 1 2 1.94 3.04 0.59 o 5 1 2 142.49 138.71 4.09 o 6 1 2 5.32 6.15 0.72 o -6 2 2 49.00 55.77 2.01 o -5 2 2 32.65 35.99 1.64 o -4 2 2 110.02 118.64 3.18 o -3 2 2 40.38 33.47 1.14 o -2 2 2 669.80 733.89 8.79 o -1 2 2 7804.71 8293.79 115.68 o 0 2 2 2626.77 2559.45 97.55 o 1 2 2 1318.95 1355.61 14.69 o 2 2 2 808.69 893.93 10.59 o 3 2 2 250.63 265.59 4.65 o 4 2 2 1.08 0.51 0.45 o 5 2 2 71.15 69.83 2.28 o 6 2 2 0.40 1.22 0.48 o -6 3 2 26.76 24.25 1.35 o -5 3 2 4.53 6.77 0.85 o -4 3 2 70.47 80.55 2.18 o -3 3 2 87.39 103.48 2.55 o -2 3 2 41.56 52.72 1.46 o -1 3 2 6394.49 6855.63 103.46 o 0 3 2 11663.71 11600.81 109.82 o 1 3 2 1177.57 1183.73 13.14 o 2 3 2 2409.84 2497.09 26.97 o 3 3 2 154.53 128.02 3.01 o 4 3 2 908.99 878.90 12.17 o 5 3 2 421.09 440.75 7.91 o 6 3 2 0.62 1.43 0.49 o -6 4 2 0.16 1.04 0.51 o -5 4 2 142.48 147.41 4.05 o -4 4 2 681.89 721.75 10.44 o -3 4 2 215.19 183.72 3.71 o -2 4 2 24.44 34.41 1.04 o -1 4 2 1314.19 1314.78 14.61 o 0 4 2 2320.20 2394.35 47.37 o 1 4 2 1268.93 1290.58 14.46 o 2 4 2 105.17 101.67 2.37 o 3 4 2 285.69 332.26 5.64 o 4 4 2 402.27 403.44 7.05 o 5 4 2 430.34 434.09 7.78 o 6 4 2 39.66 37.53 1.49 o -6 5 2 13.51 14.98 1.06 o -5 5 2 0.28 0.76 0.56 o -4 5 2 74.57 78.79 2.29 o -3 5 2 653.94 721.52 9.91 o -2 5 2 269.65 317.59 4.97 o -1 5 2 1713.51 1764.67 19.44 o 0 5 2 22.14 24.80 1.36 o 1 5 2 662.83 626.22 7.95 o 2 5 2 138.90 161.25 3.28 o 3 5 2 240.30 243.91 4.78 o 4 5 2 596.15 587.10 9.36 o 5 5 2 88.07 97.65 2.72 o 6 5 2 33.94 35.63 1.46 o -6 6 2 60.72 56.72 1.99 o -5 6 2 185.13 183.62 4.79 o -4 6 2 788.21 785.25 11.62 o -3 6 2 240.55 201.24 4.32 o -2 6 2 177.83 141.12 3.11 o -1 6 2 598.32 526.41 7.11 o 0 6 2 796.42 747.68 19.68 o 1 6 2 251.79 307.34 4.82 o 2 6 2 863.83 809.84 10.63 o 3 6 2 8.82 8.37 0.77 o 4 6 2 384.55 370.18 7.05 o 5 6 2 131.48 129.72 3.85 o 6 6 2 63.12 67.40 2.00 o -6 7 2 0.95 0.97 0.48 o -5 7 2 30.97 31.53 1.63 o -4 7 2 14.88 13.89 1.09 o -3 7 2 46.79 47.14 1.71 o -2 7 2 6.08 9.10 0.62 o -1 7 2 614.36 574.09 7.92 o 0 7 2 69.12 66.54 1.36 o 1 7 2 970.04 978.97 12.21 o 2 7 2 59.72 61.10 1.75 o 3 7 2 229.40 240.72 5.12 o 4 7 2 39.38 34.85 1.63 o 5 7 2 0.60 1.13 0.51 o 6 7 2 86.07 83.35 2.49 o -6 8 2 4.80 4.87 0.67 o -5 8 2 8.96 7.69 0.91 o -4 8 2 70.96 80.09 2.54 o -3 8 2 204.30 204.13 4.71 o -2 8 2 268.41 301.17 5.47 o -1 8 2 593.71 551.43 7.93 o 0 8 2 297.73 281.58 7.30 o 1 8 2 13.11 18.39 0.93 o 2 8 2 4.22 4.71 0.59 o 3 8 2 55.84 55.41 1.91 o 4 8 2 226.83 227.92 5.30 o 5 8 2 14.03 13.11 1.02 o 6 8 2 0.16 0.52 0.41 o -6 9 2 81.59 79.01 2.35 o -5 9 2 4.10 4.76 0.77 o -4 9 2 70.20 66.38 2.29 o -3 9 2 3.85 4.62 0.76 o -2 9 2 140.36 150.95 3.71 o -1 9 2 125.56 146.54 3.42 o 0 9 2 869.07 884.65 14.37 o 1 9 2 203.02 186.91 3.99 o 2 9 2 644.49 616.40 9.25 o 3 9 2 532.48 520.76 8.65 o 4 9 2 307.75 316.16 6.39 o 5 9 2 278.85 278.41 5.56 o -5 10 2 51.07 52.27 1.85 o -4 10 2 0.68 0.38 0.68 o -3 10 2 193.85 196.47 4.72 o -2 10 2 754.52 732.40 10.63 o -1 10 2 299.83 286.82 5.39 o 0 10 2 308.23 308.33 5.30 o 1 10 2 616.09 580.89 8.74 o 2 10 2 125.32 125.18 3.47 o 3 10 2 22.28 20.84 1.23 o 4 10 2 137.75 141.25 3.94 o 5 10 2 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