#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206530.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_2206530_Fobs loop_ _publ_author_name 'Jebas, Samuel Robinson' 'Balasubramanian, Thailampillai' 'Ravidurai, Balasingh' 'Kumaresan, Sudalaiandi' _publ_section_title ; 2-(Acetylsulfanyl)pyridine N-oxide ; _journal_coeditor_code RZ6099 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2677 _journal_page_last o2678 _journal_volume 61 _journal_year 2005 _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 102.065 _cell_angle_gamma 90.000 _cell_length_a 9.8265 _cell_length_b 13.5965 _cell_length_c 11.9903 _exptl_crystal_F_000 759.89 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file rz6099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ma' _shelx_refln_list_code 4 _shelx_f_calc_maximum 358.50 _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 24.88 2.61 12.35 o 2 0 0 4296.54 3967.40 34.75 o 3 0 0 461.34 429.66 18.90 o 4 0 0 67.96 31.11 19.78 o 5 0 0 760.95 703.14 23.57 o 6 0 0 64.59 65.56 19.85 o 7 0 0 87.80 72.91 23.86 o 8 0 0 477.40 446.61 30.48 o 9 0 0 174.77 203.58 27.76 o 10 0 0 29.33 45.59 36.80 o 11 0 0 25.92 -32.69 42.28 o 1 1 0 2020.57 1956.12 249.65 o 2 1 0 1797.30 1621.71 161.70 o 3 1 0 113.52 93.77 12.22 o 4 1 0 580.17 509.13 37.82 o 5 1 0 182.23 144.86 13.77 o 6 1 0 2290.54 2041.12 116.07 o 7 1 0 61.64 53.74 36.88 o 8 1 0 5.93 -16.72 24.10 o 9 1 0 236.54 204.16 21.41 o 10 1 0 1.26 -5.41 27.09 o 11 1 0 25.32 -11.66 32.59 o 0 2 0 11.38 9.74 11.95 o 1 2 0 11973.09 12708.90 51.44 o 2 2 0 577.48 628.94 18.57 o 3 2 0 231.49 233.55 17.35 o 4 2 0 54.82 34.75 19.89 o 5 2 0 49.08 47.17 17.69 o 6 2 0 13.51 2.28 26.88 o 7 2 0 3.39 21.99 30.11 o 8 2 0 16.36 -21.07 32.69 o 9 2 0 181.12 190.90 29.38 o 10 2 0 99.60 125.23 28.38 o 11 2 0 1.25 35.55 39.08 o 1 3 0 10146.57 10296.59 53.13 o 2 3 0 117.17 136.15 15.99 o 3 3 0 1228.08 1360.18 31.95 o 4 3 0 136.76 143.65 17.21 o 5 3 0 2598.89 2575.67 47.69 o 6 3 0 2436.87 2410.15 53.46 o 7 3 0 633.03 641.15 31.14 o 8 3 0 95.77 125.89 25.44 o 9 3 0 5.23 40.92 34.97 o 10 3 0 0.61 25.63 34.89 o 11 3 0 0.06 -17.83 41.14 o 0 4 0 268.13 252.48 14.16 o 1 4 0 165.72 164.57 14.45 o 2 4 0 139.80 143.91 15.92 o 3 4 0 175.25 195.01 16.95 o 4 4 0 30.27 19.71 20.59 o 5 4 0 0.02 -10.59 23.94 o 6 4 0 333.30 324.00 25.33 o 7 4 0 61.55 15.55 31.84 o 8 4 0 0.09 -33.42 33.42 o 9 4 0 78.60 40.48 34.41 o 10 4 0 29.12 28.97 37.61 o 11 4 0 0.85 -41.95 41.95 o 1 5 0 261.63 236.16 14.63 o 2 5 0 118.14 94.71 14.60 o 3 5 0 1074.47 1178.99 32.10 o 4 5 0 124.03 124.64 17.35 o 5 5 0 1219.67 1272.49 34.71 o 6 5 0 152.42 131.70 23.68 o 7 5 0 98.36 120.41 25.33 o 8 5 0 517.66 430.33 31.33 o 9 5 0 4.38 5.18 33.83 o 10 5 0 26.01 -13.35 36.73 o 0 6 0 40.79 37.02 12.72 o 1 6 0 163.91 132.25 14.30 o 2 6 0 21.10 26.07 13.64 o 3 6 0 858.16 993.24 26.95 o 4 6 0 2.43 45.11 16.80 o 5 6 0 788.94 870.76 28.05 o 6 6 0 753.36 752.67 30.77 o 7 6 0 451.43 474.67 27.91 o 8 6 0 174.12 161.56 27.54 o 9 6 0 62.60 55.15 33.75 o 10 6 0 75.99 42.65 41.11 o 1 7 0 492.47 555.45 19.16 o 2 7 0 181.99 176.45 15.59 o 3 7 0 94.39 69.86 17.76 o 4 7 0 8.37 8.16 23.09 o 5 7 0 704.93 709.80 28.05 o 6 7 0 160.13 151.59 26.07 o 7 7 0 0.75 -16.62 30.74 o 8 7 0 255.11 240.09 30.59 o 9 7 0 102.19 140.30 29.23 o 10 7 0 26.85 88.72 28.64 o 0 8 0 2643.03 2185.24 40.48 o 1 8 0 964.10 924.96 26.29 o 2 8 0 988.48 1011.66 29.23 o 3 8 0 40.89 25.26 23.46 o 4 8 0 2869.18 3002.76 56.47 o 5 8 0 464.58 508.20 27.02 o 6 8 0 12.33 -14.45 31.29 o 7 8 0 260.42 279.80 28.79 o 8 8 0 42.35 71.26 26.44 o 9 8 0 227.63 218.44 30.66 o 1 9 0 81.12 72.28 17.46 o 2 9 0 779.63 608.61 24.67 o 3 9 0 412.20 455.14 24.60 o 4 9 0 328.43 333.00 24.97 o 5 9 0 1492.72 1701.86 50.63 o 6 9 0 1014.75 1105.67 36.44 o 7 9 0 150.44 139.75 26.73 o 8 9 0 132.61 131.59 27.91 o 9 9 0 109.88 147.18 31.07 o 0 10 0 701.05 625.97 25.30 o 1 10 0 678.00 632.92 25.66 o 2 10 0 8.54 -20.59 25.96 o 3 10 0 920.34 829.07 30.44 o 4 10 0 177.60 149.46 24.71 o 5 10 0 1122.92 1140.86 36.47 o 6 10 0 216.95 234.43 27.87 o 7 10 0 0.04 -14.30 34.19 o 8 10 0 130.51 121.11 28.94 o 1 11 0 773.02 749.58 28.57 o 2 11 0 157.57 163.65 22.98 o 3 11 0 1765.08 1672.85 43.50 o 4 11 0 284.30 268.07 27.10 o 5 11 0 0.10 46.25 31.73 o 6 11 0 48.68 34.23 26.33 o 7 11 0 5.82 -2.76 34.89 o 8 11 0 5.98 -2.98 36.47 o 0 12 0 1246.71 1246.97 39.97 o 1 12 0 41.80 28.31 27.98 o 2 12 0 41.72 59.16 22.02 o 3 12 0 143.94 106.22 24.89 o 4 12 0 170.26 161.92 25.70 o 5 12 0 375.59 368.85 29.93 o 6 12 0 155.71 114.49 27.54 o 7 12 0 94.22 94.05 28.13 o 1 13 0 25.38 -13.60 30.19 o 2 13 0 0.02 -30.41 30.41 o 3 13 0 16.80 49.01 31.62 o 4 13 0 86.58 93.17 25.26 o 5 13 0 58.40 62.43 32.83 o 6 13 0 272.71 310.80 29.45 o 0 14 0 245.30 263.40 28.09 o 1 14 0 268.67 282.30 28.64 o 2 14 0 0.26 18.09 32.13 o 3 14 0 599.13 659.98 34.30 o 4 14 0 131.15 85.67 28.35 o 5 14 0 76.03 25.88 35.08 o 1 15 0 205.88 242.33 31.77 o 2 15 0 28.40 47.25 32.80 o 3 15 0 39.07 0.00 36.40 o 4 15 0 4.56 -3.01 35.89 o 0 16 0 127.10 176.96 31.44 o 1 16 0 48.48 78.02 29.16 o -11 1 1 303.80 266.68 25.34 o -10 1 1 255.63 248.80 22.31 o -9 1 1 0.85 -2.34 24.20 o -8 1 1 141.29 111.31 18.80 o -7 1 1 204.94 188.75 17.95 o -6 1 1 19.46 45.10 15.54 o -5 1 1 2299.40 2004.45 88.96 o -4 1 1 29.39 30.74 13.82 o -3 1 1 253.84 230.72 12.47 o -2 1 1 1176.48 1100.41 75.37 o -1 1 1 190.92 170.87 7.75 o 0 1 1 512.74 437.16 52.37 o 1 1 1 358.91 379.27 10.33 o 2 1 1 176.81 130.44 12.37 o 3 1 1 3252.58 3058.66 156.67 o 4 1 1 0.10 12.47 14.46 o 5 1 1 233.07 229.79 18.20 o 6 1 1 148.24 117.33 15.52 o 7 1 1 346.58 278.26 31.16 o 8 1 1 265.67 248.13 46.33 o 9 1 1 0.01 -2.90 30.04 o 10 1 1 30.61 46.29 33.20 o 11 1 1 3.13 19.42 28.19 o -11 2 1 137.97 42.54 43.90 o -10 2 1 169.76 140.56 30.74 o -9 2 1 21.85 13.13 32.28 o -8 2 1 40.92 4.12 33.86 o -7 2 1 946.97 887.79 32.43 o -6 2 1 2984.63 3113.10 55.67 o -5 2 1 131.51 138.80 18.53 o -4 2 1 1771.09 1737.93 35.66 o -3 2 1 148.60 189.02 17.10 o -2 2 1 204.94 255.57 15.15 o -1 2 1 13572.08 12984.73 49.27 o 0 2 1 53.28 43.09 18.33 o 1 2 1 8105.62 9203.42 49.38 o 2 2 1 1933.47 2229.80 35.11 o 3 2 1 2956.74 3204.65 42.47 o 4 2 1 636.66 604.75 21.91 o 5 2 1 159.41 150.82 19.16 o 6 2 1 1330.74 1281.31 36.62 o 7 2 1 234.23 224.36 26.10 o 8 2 1 694.21 643.50 33.42 o 9 2 1 18.92 1.25 32.69 o 10 2 1 21.76 2.94 36.25 o 11 2 1 11.55 53.57 38.79 o -11 3 1 16.99 50.81 37.36 o -10 3 1 21.15 -37.72 37.72 o -9 3 1 0.20 -34.16 34.16 o -8 3 1 139.14 114.46 27.13 o -7 3 1 199.42 220.57 25.92 o -6 3 1 72.47 79.09 20.96 o -5 3 1 3598.94 3701.97 54.86 o -4 3 1 3917.63 4323.89 51.66 o -3 3 1 62.64 27.32 15.66 o -2 3 1 1361.51 1529.97 28.72 o -1 3 1 7.70 -2.02 15.74 o 0 3 1 2731.99 2497.09 86.29 o 1 3 1 875.86 971.43 25.55 o 2 3 1 8129.49 9225.44 62.17 o 3 3 1 301.87 346.86 18.20 o 4 3 1 206.45 232.63 18.53 o 5 3 1 154.45 185.01 19.49 o 6 3 1 353.14 360.87 25.44 o 7 3 1 51.57 16.40 24.93 o 8 3 1 217.34 237.04 28.49 o 9 3 1 508.40 569.42 33.38 o 10 3 1 88.69 101.48 30.81 o 11 3 1 1.23 48.72 38.57 o -11 4 1 53.30 -3.20 39.93 o -10 4 1 8.87 -28.35 37.54 o -9 4 1 47.42 39.71 33.75 o -8 4 1 523.27 500.48 31.03 o -7 4 1 1188.58 1271.46 40.37 o -6 4 1 3.81 2.46 27.87 o -5 4 1 1939.95 2148.18 45.48 o -4 4 1 1943.31 2069.57 40.11 o -3 4 1 25.73 3.60 19.16 o -2 4 1 1716.43 1720.65 30.48 o -1 4 1 13.02 11.62 16.44 o 0 4 1 9428.41 9148.00 466.27 o 1 4 1 12.78 31.14 14.74 o 2 4 1 1042.59 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18.88 41.22 31.14 o 7 11 1 264.66 352.86 30.48 o 8 11 1 140.15 144.68 30.63 o -7 12 1 58.42 52.10 26.80 o -6 12 1 378.98 363.59 30.70 o -5 12 1 3.99 -10.85 31.33 o -4 12 1 55.86 67.21 23.31 o -3 12 1 40.22 22.76 31.03 o -2 12 1 10.20 -29.23 29.23 o -1 12 1 17.20 11.25 28.64 o 0 12 1 268.81 268.25 18.58 o 1 12 1 312.95 340.65 26.03 o 2 12 1 0.01 -12.57 28.05 o 3 12 1 489.41 561.55 28.35 o 4 12 1 149.24 129.42 26.66 o 5 12 1 0.00 8.79 30.92 o 6 12 1 0.95 -16.44 32.50 o 7 12 1 85.58 98.76 29.71 o -6 13 1 247.16 266.01 30.99 o -5 13 1 12.97 30.11 32.10 o -4 13 1 24.51 49.64 30.48 o -3 13 1 47.23 38.61 31.03 o -2 13 1 740.76 764.07 33.61 o -1 13 1 2.54 48.20 26.95 o 0 13 1 198.46 241.54 26.12 o 1 13 1 1.42 -11.29 29.05 o 2 13 1 464.34 522.80 29.67 o 3 13 1 118.23 137.95 26.25 o 4 13 1 21.44 30.44 32.58 o 5 13 1 296.64 315.69 32.98 o 6 13 1 79.82 92.91 27.76 o -5 14 1 74.59 109.31 27.65 o -4 14 1 226.38 241.71 29.45 o -3 14 1 259.74 304.91 30.33 o -2 14 1 385.87 421.17 31.88 o -1 14 1 3.52 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