#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/41/2214102.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_2214102_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Fuess, Hartmut' _publ_section_title ; N-(3,5-Dimethylphenyl)methanesulfonamide ; _journal_coeditor_code BT2408 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3325 _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 97.840 _cell_angle_gamma 90.000 _cell_length_a 16.2730 _cell_length_b 5.1208 _cell_length_c 12.1050 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8379 _[local]_cod_data_source_file bt2408Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GM19 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.67 _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 6522.48 2726.30 13.60 o 2 0 0 176.89 110.55 11.11 o 3 0 0 1763.98 1297.91 116.64 o 4 0 0 5181.87 3962.14 292.50 o 5 0 0 2849.56 2127.86 161.06 o 6 0 0 1921.84 1505.55 117.79 o 7 0 0 322.03 257.52 18.15 o 8 0 0 205.21 294.44 24.11 o 9 0 0 2406.62 2231.42 169.05 o 10 0 0 1386.59 1209.04 84.16 o 11 0 0 566.81 501.28 26.83 o 12 0 0 235.97 217.13 17.90 o 13 0 0 73.10 55.96 3.71 o 14 0 0 469.12 419.13 6.01 o 15 0 0 36.16 30.72 3.26 o 16 0 0 6.08 3.07 2.11 o 17 0 0 3.88 5.69 0.77 o 18 0 0 67.07 79.00 3.08 o 19 0 0 0.64 2.46 0.51 o 1 1 0 2956.23 3252.64 9.88 o 2 1 0 3318.51 3005.99 188.84 o 3 1 0 5964.91 4257.99 508.46 o 4 1 0 219.46 142.68 8.37 o 5 1 0 956.41 850.64 5.17 o 6 1 0 29.03 54.12 6.41 o 7 1 0 2166.94 2042.53 50.04 o 8 1 0 743.39 688.38 5.52 o 9 1 0 555.64 484.05 6.95 o 10 1 0 1042.33 875.37 7.17 o 11 1 0 384.54 317.47 5.85 o 12 1 0 233.47 206.62 3.93 o 13 1 0 2.04 1.91 0.65 o 14 1 0 39.58 32.61 1.09 o 15 1 0 343.91 339.14 10.14 o 16 1 0 72.94 60.97 1.56 o 17 1 0 19.53 15.80 0.84 o 18 1 0 0.21 2.41 0.52 o 0 2 0 2753.30 3215.38 16.46 o 1 2 0 771.26 931.09 30.90 o 2 2 0 415.03 510.17 8.52 o 3 2 0 712.98 710.63 59.08 o 4 2 0 99.55 96.48 12.75 o 5 2 0 501.90 492.86 35.96 o 6 2 0 100.86 91.56 1.88 o 7 2 0 56.92 70.19 2.16 o 8 2 0 101.52 108.32 2.23 o 9 2 0 3.15 4.61 1.26 o 10 2 0 68.40 60.11 1.33 o 11 2 0 299.90 301.56 4.88 o 12 2 0 657.16 628.09 7.22 o 13 2 0 6.74 5.78 0.81 o 14 2 0 63.75 57.37 1.45 o 15 2 0 95.57 95.89 1.94 o 16 2 0 7.96 8.68 0.80 o 17 2 0 3.85 6.21 0.70 o 18 2 0 15.22 19.13 0.76 o 1 3 0 662.83 934.46 10.48 o 2 3 0 10.91 15.43 0.88 o 3 3 0 33.15 45.37 1.73 o 4 3 0 155.41 171.93 35.33 o 5 3 0 4.52 6.68 0.85 o 6 3 0 223.83 239.80 4.20 o 7 3 0 195.16 211.07 5.83 o 8 3 0 14.37 12.72 1.42 o 9 3 0 8.88 8.58 2.18 o 10 3 0 0.30 -0.22 1.34 o 11 3 0 29.45 28.34 1.18 o 12 3 0 4.79 5.14 0.86 o 13 3 0 4.12 4.74 0.85 o 14 3 0 0.65 3.88 0.74 o 15 3 0 0.57 -0.49 1.14 o 16 3 0 8.90 11.41 0.72 o 0 4 0 693.03 807.22 12.06 o 1 4 0 242.14 280.42 20.80 o 2 4 0 9.13 11.42 1.53 o 3 4 0 61.86 71.23 5.85 o 4 4 0 124.16 89.24 6.01 o 5 4 0 159.05 149.24 7.20 o 6 4 0 15.73 11.99 1.13 o 7 4 0 53.11 47.62 6.50 o 8 4 0 53.63 58.52 1.51 o 9 4 0 253.89 255.89 4.94 o 10 4 0 175.31 178.77 16.49 o 11 4 0 32.84 32.62 1.29 o 12 4 0 1.85 1.98 0.94 o 13 4 0 13.49 13.34 0.84 o 14 4 0 0.14 0.30 0.93 o 1 5 0 123.64 136.02 2.86 o 2 5 0 677.34 691.92 24.83 o 3 5 0 744.61 720.00 8.59 o 4 5 0 22.47 20.51 4.03 o 5 5 0 1.46 -0.24 1.66 o 6 5 0 1.97 2.84 2.20 o 7 5 0 261.06 208.27 43.39 o 8 5 0 271.43 265.49 4.61 o 9 5 0 28.09 34.16 1.37 o 10 5 0 5.77 7.39 1.82 o 11 5 0 0.39 -0.97 0.97 o 0 6 0 276.76 287.53 6.07 o 1 6 0 88.88 83.30 1.75 o 2 6 0 165.15 138.59 12.30 o 3 6 0 89.00 51.63 16.55 o -19 1 1 5.65 4.35 0.57 o -18 1 1 32.92 44.15 1.15 o -17 1 1 0.46 0.30 1.10 o -16 1 1 22.74 25.93 3.22 o -15 1 1 1.14 3.03 0.76 o -14 1 1 76.08 77.41 2.27 o -13 1 1 52.31 52.83 1.29 o -12 1 1 58.96 68.39 2.59 o -11 1 1 254.65 226.16 3.90 o -10 1 1 179.20 219.16 3.56 o -9 1 1 237.55 221.74 3.40 o -8 1 1 31.45 39.34 1.33 o -7 1 1 141.72 145.00 3.62 o -6 1 1 89.74 87.41 9.92 o -5 1 1 129.43 98.04 1.81 o -4 1 1 444.53 395.24 28.11 o -3 1 1 1608.26 1683.83 6.66 o -2 1 1 0.62 0.62 0.78 o -1 1 1 4031.62 4737.47 50.63 o 0 1 1 467.85 613.26 8.10 o 1 1 1 294.33 351.41 10.57 o 2 1 1 1777.70 1949.43 30.39 o 3 1 1 390.92 341.81 38.75 o 4 1 1 414.19 333.61 33.04 o 5 1 1 35.83 30.27 0.72 o 6 1 1 2227.26 1738.28 229.35 o 7 1 1 23.50 22.82 0.75 o 8 1 1 58.29 72.80 1.53 o 9 1 1 94.07 93.76 2.63 o 10 1 1 0.49 0.30 0.99 o 11 1 1 169.03 155.50 3.15 o 12 1 1 57.12 57.68 1.36 o 13 1 1 391.27 415.15 11.85 o 14 1 1 11.70 7.84 1.55 o 15 1 1 15.98 17.51 1.05 o 16 1 1 44.89 44.26 1.35 o 17 1 1 0.17 0.55 0.89 o 18 1 1 4.14 5.46 0.63 o -18 2 1 45.28 57.40 1.22 o -17 2 1 14.75 11.10 0.76 o -16 2 1 85.17 83.12 1.75 o -15 2 1 17.28 22.69 1.13 o -14 2 1 232.76 222.64 4.55 o -13 2 1 1188.83 1207.81 17.21 o -12 2 1 164.69 161.85 3.31 o -11 2 1 146.38 145.26 3.46 o -10 2 1 62.08 64.19 2.38 o -9 2 1 1090.74 1065.29 12.84 o -8 2 1 322.37 342.44 4.55 o -7 2 1 4.79 12.81 2.50 o -6 2 1 36.75 36.73 6.79 o -5 2 1 750.13 783.42 60.75 o -4 2 1 1904.83 2024.49 66.01 o -3 2 1 1298.14 1363.76 63.22 o -2 2 1 2.47 4.20 0.56 o -1 2 1 13.78 5.79 1.28 o 0 2 1 128.51 156.07 14.24 o 1 2 1 349.25 390.03 26.79 o 2 2 1 1448.56 1578.52 174.58 o 3 2 1 106.31 164.95 2.58 o 4 2 1 292.22 367.74 8.25 o 5 2 1 396.01 416.62 13.83 o 6 2 1 1019.66 888.66 13.18 o 7 2 1 37.90 25.29 2.86 o 8 2 1 196.76 186.41 5.67 o 9 2 1 226.07 202.09 3.73 o 10 2 1 709.33 700.78 25.89 o 11 2 1 915.19 884.15 11.45 o 12 2 1 991.37 987.41 16.91 o 13 2 1 375.98 363.11 5.63 o 14 2 1 0.23 0.32 0.81 o 15 2 1 275.33 270.53 6.46 o 16 2 1 132.56 147.56 3.64 o 17 2 1 78.17 90.45 1.96 o -16 3 1 49.51 52.97 1.35 o -15 3 1 30.19 33.00 1.08 o -14 3 1 1.76 0.88 1.28 o -13 3 1 132.47 143.66 3.04 o -12 3 1 509.26 531.42 6.93 o -11 3 1 761.86 766.01 8.25 o -10 3 1 947.20 912.42 9.87 o -9 3 1 68.44 65.30 1.50 o -8 3 1 0.63 1.56 0.96 o -7 3 1 8.70 8.15 0.88 o -6 3 1 1133.03 1078.89 283.64 o -5 3 1 168.66 204.79 16.89 o -4 3 1 31.04 24.00 3.87 o -3 3 1 247.20 319.21 10.37 o -2 3 1 450.23 577.24 6.70 o -1 3 1 430.80 525.54 7.80 o 0 3 1 269.83 293.93 22.74 o 1 3 1 280.66 254.97 49.35 o 2 3 1 639.85 695.26 95.95 o 3 3 1 963.29 1065.93 80.79 o 4 3 1 338.00 378.64 34.82 o 5 3 1 218.51 244.20 9.38 o 6 3 1 71.21 68.13 3.10 o 7 3 1 278.11 264.36 4.51 o 8 3 1 549.91 547.13 17.59 o 9 3 1 509.41 539.27 25.89 o 10 3 1 133.21 146.12 16.89 o 11 3 1 27.80 29.85 1.17 o 12 3 1 164.97 167.82 6.10 o 13 3 1 500.93 496.72 18.76 o 14 3 1 480.77 485.92 9.40 o 15 3 1 115.66 124.40 2.65 o 16 3 1 54.25 54.82 2.25 o -14 4 1 83.26 87.20 2.02 o -13 4 1 157.19 159.89 5.15 o -12 4 1 32.47 29.25 1.13 o -11 4 1 3.74 2.98 1.19 o -10 4 1 47.92 40.20 1.87 o -9 4 1 296.64 356.64 26.83 o -8 4 1 359.77 414.23 31.49 o -7 4 1 85.44 85.19 3.73 o -6 4 1 160.31 138.36 6.79 o -5 4 1 0.88 0.09 1.81 o -4 4 1 99.71 107.84 5.60 o -3 4 1 423.84 449.32 42.55 o -2 4 1 1216.64 1492.04 11.69 o -1 4 1 1207.39 1393.96 56.36 o 0 4 1 256.27 265.38 18.06 o 1 4 1 134.64 139.18 2.93 o 2 4 1 4.77 7.50 1.66 o 3 4 1 287.54 304.75 30.21 o 4 4 1 108.27 116.38 7.58 o 5 4 1 281.70 297.51 5.31 o 6 4 1 75.78 86.31 1.78 o 7 4 1 43.44 40.94 2.70 o 8 4 1 0.75 1.73 2.09 o 9 4 1 188.26 198.77 17.12 o 10 4 1 326.45 365.10 26.31 o 11 4 1 310.79 359.49 26.90 o 12 4 1 312.29 323.53 4.91 o 13 4 1 80.28 79.46 4.66 o 14 4 1 3.34 4.29 0.70 o -11 5 1 103.33 97.15 2.65 o -10 5 1 47.50 46.07 1.57 o -9 5 1 139.44 145.12 9.02 o -8 5 1 0.00 0.52 0.89 o -7 5 1 40.86 46.66 1.41 o -6 5 1 156.19 141.09 4.75 o -5 5 1 139.44 119.31 11.61 o -4 5 1 6.75 3.70 1.47 o -3 5 1 18.86 13.36 1.75 o -2 5 1 0.17 -0.27 1.27 o -1 5 1 12.34 11.98 1.22 o 0 5 1 36.29 37.35 5.29 o 1 5 1 171.25 167.14 15.38 o 2 5 1 335.26 299.97 61.02 o 3 5 1 1.29 0.00 1.71 o 4 5 1 10.80 8.68 1.14 o 5 5 1 161.49 139.22 2.98 o 6 5 1 4.81 7.64 1.17 o 7 5 1 28.35 30.05 1.98 o 8 5 1 250.48 227.17 37.52 o 9 5 1 261.09 287.96 21.61 o 10 5 1 1.08 1.21 2.02 o -3 6 1 4.21 4.52 1.28 o -2 6 1 39.55 34.04 3.73 o -1 6 1 38.08 38.30 1.13 o 0 6 1 21.72 24.22 1.00 o 1 6 1 11.75 8.05 0.77 o 2 6 1 0.11 1.33 0.70 o 3 6 1 21.92 19.02 0.81 o -19 0 2 0.87 1.28 0.51 o -18 0 2 9.91 9.07 0.74 o -17 0 2 124.57 119.83 5.04 o -16 0 2 244.26 227.60 7.31 o -15 0 2 333.98 300.48 27.89 o -14 0 2 2.57 4.64 0.74 o -13 0 2 15.08 9.36 0.68 o -12 0 2 29.35 30.30 2.86 o -11 0 2 459.09 371.53 37.25 o -10 0 2 781.82 706.55 55.49 o -9 0 2 6.04 2.85 0.46 o -8 0 2 221.83 182.17 19.25 o -7 0 2 5566.83 3789.88 521.33 o -6 0 2 158.24 123.18 14.33 o -5 0 2 2888.36 2191.23 267.02 o -4 0 2 1414.81 1074.61 127.21 o -3 0 2 12895.07 11311.99 52.20 o -2 0 2 9.57 8.59 0.74 o -1 0 2 3154.71 2630.04 111.87 o 0 0 2 3326.24 2899.72 162.97 o 1 0 2 6062.10 6059.66 45.10 o 2 0 2 13368.72 11371.61 51.31 o 3 0 2 4445.10 3497.22 175.43 o 4 0 2 26.41 34.51 0.72 o 5 0 2 76.64 75.40 1.52 o 6 0 2 1773.69 1448.79 7.67 o 7 0 2 1691.63 1273.80 7.62 o 8 0 2 1535.31 1391.26 20.83 o 9 0 2 606.11 657.60 24.97 o 10 0 2 689.71 658.88 12.42 o 11 0 2 118.70 83.78 4.79 o 12 0 2 1029.55 928.08 15.20 o 13 0 2 104.87 93.97 3.80 o 14 0 2 170.19 167.63 3.37 o 15 0 2 224.91 227.71 5.65 o 16 0 2 5.26 2.91 0.64 o 17 0 2 46.33 45.86 1.37 o 18 0 2 0.17 0.86 0.61 o -19 1 2 31.73 30.27 1.12 o -18 1 2 98.83 113.94 3.24 o -17 1 2 19.84 21.10 1.26 o -16 1 2 34.40 34.19 1.75 o -15 1 2 234.18 204.85 6.12 o -14 1 2 1089.56 930.25 12.82 o -13 1 2 512.47 477.81 8.91 o -12 1 2 635.11 588.69 9.40 o -11 1 2 354.25 341.64 6.93 o -10 1 2 145.49 147.72 4.27 o -9 1 2 19.07 17.90 1.03 o -8 1 2 113.83 59.78 1.30 o -7 1 2 110.54 52.77 6.10 o -6 1 2 189.82 152.89 2.37 o -5 1 2 18.61 24.97 0.64 o -4 1 2 173.19 194.42 3.15 o -3 1 2 4904.30 4738.94 274.85 o -2 1 2 15.06 12.60 0.51 o -1 1 2 1189.63 1174.18 76.99 o 0 1 2 21511.04 21900.55 575.58 o 1 1 2 267.36 297.50 13.00 o 2 1 2 360.88 342.60 15.38 o 3 1 2 1448.42 1524.82 33.62 o 4 1 2 0.90 1.68 0.41 o 5 1 2 891.89 756.82 102.52 o 6 1 2 238.61 153.47 5.17 o 7 1 2 155.52 144.69 9.18 o 8 1 2 113.59 81.89 4.70 o 9 1 2 557.50 597.22 6.02 o 10 1 2 185.57 177.17 3.48 o 11 1 2 713.52 723.34 30.34 o 12 1 2 967.11 941.67 21.59 o 13 1 2 8.07 6.70 0.80 o 14 1 2 47.55 43.77 2.11 o 15 1 2 34.21 30.82 1.15 o 16 1 2 0.51 -0.66 1.00 o 17 1 2 31.81 43.83 1.13 o 18 1 2 42.08 52.27 1.09 o -18 2 2 6.83 4.63 0.72 o -17 2 2 19.15 22.09 1.30 o -16 2 2 51.02 57.44 1.98 o -15 2 2 340.38 351.68 7.65 o -14 2 2 14.28 16.87 1.30 o -13 2 2 23.13 22.04 1.44 o -12 2 2 2.04 -0.76 1.89 o -11 2 2 411.57 403.32 8.01 o -10 2 2 445.23 416.63 8.01 o -9 2 2 160.21 187.53 5.13 o -8 2 2 33.38 31.98 1.35 o -7 2 2 17.97 24.47 1.12 o -6 2 2 131.25 103.69 2.83 o -5 2 2 134.63 133.82 3.37 o -4 2 2 502.93 577.31 6.70 o -3 2 2 40.69 29.42 1.12 o -2 2 2 25.43 16.37 0.90 o -1 2 2 943.02 1155.84 9.36 o 0 2 2 218.06 272.42 4.23 o 1 2 2 12.90 11.20 0.81 o 2 2 2 5.37 3.78 0.67 o 3 2 2 46.78 41.25 1.26 o 4 2 2 86.33 65.32 1.98 o 5 2 2 1005.46 950.62 9.72 o 6 2 2 111.77 114.98 3.19 o 7 2 2 725.53 764.84 9.31 o 8 2 2 186.59 179.30 4.72 o 9 2 2 251.79 215.83 5.44 o 10 2 2 341.33 342.05 7.06 o 11 2 2 239.33 233.60 6.03 o 12 2 2 0.45 -0.81 1.62 o 13 2 2 21.95 18.31 1.35 o 14 2 2 9.43 11.88 1.12 o 15 2 2 31.29 32.30 1.66 o 16 2 2 12.57 11.74 1.17 o 17 2 2 1.02 2.70 0.72 o -16 3 2 36.81 38.91 1.44 o -15 3 2 23.84 20.29 1.39 o -14 3 2 12.24 12.28 1.39 o -13 3 2 48.51 54.11 2.16 o -12 3 2 45.67 57.62 2.16 o -11 3 2 135.64 146.60 4.23 o -10 3 2 0.14 -1.89 1.89 o -9 3 2 6.17 10.98 1.44 o -8 3 2 140.24 154.47 4.77 o -7 3 2 179.67 180.65 4.86 o -6 3 2 30.65 31.26 1.48 o -5 3 2 247.40 280.87 5.98 o -4 3 2 139.03 216.46 5.44 o -3 3 2 125.98 182.32 5.40 o -2 3 2 394.59 526.12 8.28 o -1 3 2 93.00 105.98 3.19 o 0 3 2 449.32 643.39 9.04 o 1 3 2 336.45 456.71 7.83 o 2 3 2 1.47 2.79 0.94 o 3 3 2 39.54 27.08 1.35 o 4 3 2 5.40 5.35 0.94 o 5 3 2 98.76 108.14 3.33 o 6 3 2 29.44 39.49 1.57 o 7 3 2 71.98 57.04 1.75 o 8 3 2 99.87 86.64 2.74 o 9 3 2 5.06 5.80 1.08 o 10 3 2 1.40 0.18 1.75 o 11 3 2 29.12 28.79 1.66 o 12 3 2 0.10 2.11 1.12 o 13 3 2 9.47 9.81 1.21 o 14 3 2 39.32 35.45 1.62 o 15 3 2 12.03 14.89 1.12 o 16 3 2 3.71 3.28 0.76 o -14 4 2 14.51 12.19 1.12 o -13 4 2 2.49 2.38 1.08 o -12 4 2 3.55 4.90 1.21 o -11 4 2 47.65 47.32 2.02 o -10 4 2 8.31 12.28 1.39 o -9 4 2 0.32 -2.38 2.79 o -8 4 2 233.62 246.78 7.11 o -7 4 2 24.72 23.71 1.75 o -6 4 2 47.67 53.66 2.43 o -5 4 2 6.71 6.43 1.62 o -4 4 2 55.37 45.75 2.07 o -3 4 2 144.21 143.59 4.18 o -2 4 2 80.08 92.48 2.88 o -1 4 2 0.04 1.84 2.56 o 0 4 2 11.17 14.80 1.71 o 1 4 2 1.69 1.62 1.98 o 2 4 2 691.56 526.43 9.63 o 3 4 2 389.47 347.49 7.74 o 4 4 2 54.33 54.70 2.16 o 5 4 2 0.59 0.49 1.12 o 6 4 2 1.37 3.28 1.17 o 7 4 2 37.68 30.99 1.57 o 8 4 2 2.97 2.56 1.12 o 9 4 2 100.98 100.04 3.01 o 10 4 2 7.06 8.46 1.21 o 11 4 2 96.66 91.32 2.79 o 12 4 2 22.64 20.74 1.35 o 13 4 2 0.08 0.49 1.35 o -11 5 2 11.43 10.08 0.99 o -10 5 2 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