#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015019.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_2015019_Fobs loop_ _publ_author_name 'Chumakov, Yurii M.' 'Tsapkov, Victor I.' 'Bocelli, Gabriele' 'Antosyak, Boris Ya.' _publ_section_title ; N-Acetyl-4-[(2-hydroxybenzylidene)amino]benzenesulfonamide monohydrate and N-acetyl-4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonamide monohydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o460 _journal_page_last o463 _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 99.437 _cell_angle_gamma 90.000 _cell_length_a 25.4861 _cell_length_b 4.8964 _cell_length_c 12.6048 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file hj1053Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ts381 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.86 _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 2 0 0 4254.71 3952.24 24.92 o 3 0 0 1536.40 1528.34 28.80 o 4 0 0 12879.70 12524.59 163.35 o 6 0 0 2378.68 2057.74 39.44 o 7 0 0 102.37 135.60 21.14 o 8 0 0 365.74 297.80 17.14 o 9 0 0 158.89 154.69 14.56 o 10 0 0 2046.13 1799.04 21.08 o 11 0 0 1502.15 1527.38 20.14 o 12 0 0 2852.20 2717.44 41.16 o 13 0 0 3135.79 3149.54 30.13 o 14 0 0 648.00 676.15 22.75 o 15 0 0 532.90 497.12 21.67 o 16 0 0 3657.03 3625.68 67.27 o 17 0 0 2499.22 2479.11 42.15 o 19 0 0 133.68 130.37 21.93 o 20 0 0 282.19 268.63 21.22 o 21 0 0 50.05 58.06 18.20 o 22 0 0 231.63 242.42 22.22 o 23 0 0 453.84 486.93 27.51 o 24 0 0 31.18 52.57 19.74 o 25 0 0 157.94 173.58 23.15 o 26 0 0 237.40 249.39 23.98 o 27 0 0 47.90 62.32 19.59 o 28 0 0 8.09 17.93 22.68 o 29 0 0 374.35 338.41 32.14 o 1 1 0 3539.57 3353.17 56.08 o 2 1 0 1776.51 1590.83 31.25 o 3 1 0 3725.38 3623.82 33.25 o 4 1 0 1427.08 1363.76 17.83 o 5 1 0 29573.55 27950.81 129.92 o 6 1 0 8193.71 8402.06 33.73 o 7 1 0 225.09 206.78 7.63 o 8 1 0 738.31 720.08 25.61 o 9 1 0 66.14 84.66 6.74 o 10 1 0 781.50 783.11 16.52 o 11 1 0 364.29 327.44 9.97 o 12 1 0 736.26 674.40 17.74 o 13 1 0 114.59 123.01 8.28 o 14 1 0 390.62 384.94 11.40 o 15 1 0 840.64 743.71 14.53 o 16 1 0 113.27 130.69 9.86 o 17 1 0 212.19 198.44 10.95 o 18 1 0 618.89 665.70 18.47 o 19 1 0 14.19 28.58 11.45 o 20 1 0 245.96 241.87 15.16 o 21 1 0 880.71 867.49 22.04 o 22 1 0 27.65 55.92 12.94 o 23 1 0 414.18 413.37 18.27 o 24 1 0 45.70 47.41 14.10 o 25 1 0 41.77 57.88 23.58 o 26 1 0 8.81 42.73 21.05 o 27 1 0 122.33 150.10 20.35 o 28 1 0 38.76 18.51 18.04 o 29 1 0 0.53 50.82 40.45 o 0 2 0 620.88 616.08 13.41 o 1 2 0 1377.36 1416.70 19.15 o 2 2 0 0.11 11.52 8.69 o 3 2 0 564.16 619.69 13.53 o 4 2 0 221.21 255.81 8.62 o 5 2 0 0.01 8.50 7.41 o 6 2 0 1133.26 1115.69 22.50 o 7 2 0 378.86 377.11 10.72 o 8 2 0 876.24 879.44 14.38 o 9 2 0 817.73 860.81 14.40 o 10 2 0 590.03 602.69 13.89 o 11 2 0 2182.70 2164.93 24.78 o 12 2 0 1995.42 1951.73 21.33 o 13 2 0 333.15 348.40 10.95 o 14 2 0 30.24 31.24 8.38 o 15 2 0 36.42 31.59 10.21 o 16 2 0 162.80 135.34 11.61 o 17 2 0 130.64 121.00 16.03 o 18 2 0 804.16 818.01 20.15 o 19 2 0 2.72 31.97 20.66 o 20 2 0 44.77 8.70 18.85 o 21 2 0 9.91 47.19 38.89 o 22 2 0 33.63 34.12 18.08 o 23 2 0 36.89 14.33 16.23 o 24 2 0 32.22 33.43 17.83 o 25 2 0 15.34 19.19 33.96 o 26 2 0 29.18 22.79 18.90 o 27 2 0 0.49 14.00 26.70 o 28 2 0 33.76 26.00 23.30 o 1 3 0 434.47 441.10 10.31 o 2 3 0 307.11 300.86 10.67 o 3 3 0 4.53 9.67 8.37 o 4 3 0 58.84 61.51 7.78 o 5 3 0 50.30 41.33 7.73 o 6 3 0 37.80 30.45 7.89 o 7 3 0 38.34 33.38 8.17 o 8 3 0 12.96 17.99 8.26 o 9 3 0 533.97 535.73 14.22 o 10 3 0 481.20 471.31 15.06 o 11 3 0 61.14 51.34 9.34 o 12 3 0 304.66 288.18 14.37 o 13 3 0 12.84 13.17 9.75 o 14 3 0 88.59 73.53 11.36 o 15 3 0 403.20 388.33 19.82 o 16 3 0 35.92 44.80 11.97 o 17 3 0 554.06 518.80 60.44 o 18 3 0 0.09 15.80 12.13 o 19 3 0 103.33 80.34 17.32 o 20 3 0 35.78 36.23 18.77 o 21 3 0 0.04 15.82 23.59 o 22 3 0 60.07 30.42 17.37 o 23 3 0 45.55 42.46 19.10 o 24 3 0 3.40 15.82 32.41 o 25 3 0 30.41 17.97 19.88 o 0 4 0 544.11 558.75 24.69 o 1 4 0 246.08 282.45 14.61 o 2 4 0 0.34 19.37 11.69 o 3 4 0 336.79 330.47 14.68 o 4 4 0 166.52 166.17 12.88 o 5 4 0 69.29 61.96 11.44 o 6 4 0 113.70 132.85 12.09 o 7 4 0 71.46 59.08 9.91 o 8 4 0 0.30 12.14 11.90 o 9 4 0 21.29 26.87 10.84 o 10 4 0 8.16 10.93 12.23 o 11 4 0 73.37 73.09 17.58 o 12 4 0 14.99 39.02 11.84 o 13 4 0 46.48 50.90 14.05 o 14 4 0 71.02 64.49 15.17 o 15 4 0 84.25 76.83 14.61 o 16 4 0 106.62 185.11 37.93 o 17 4 0 170.17 167.31 17.98 o 18 4 0 12.38 114.75 75.69 o 19 4 0 51.33 100.41 15.94 o 20 4 0 232.77 224.36 21.29 o 21 4 0 14.72 66.72 25.69 o 1 5 0 474.86 478.81 19.51 o 2 5 0 166.08 149.62 16.15 o 4 5 0 20.16 44.62 16.36 o 5 5 0 536.43 537.65 22.15 o 6 5 0 139.31 139.90 16.11 o 7 5 0 1.25 36.04 30.85 o 8 5 0 230.56 226.93 20.49 o 9 5 0 52.55 32.92 17.04 o 10 5 0 14.98 146.94 88.67 o 11 5 0 21.26 6.00 21.37 o 12 5 0 135.08 116.83 22.27 o 13 5 0 0.90 12.35 22.43 o 14 5 0 63.16 49.26 32.93 o 15 5 0 56.10 160.92 70.93 o -29 1 1 5.44 8.60 22.18 o -28 1 1 40.67 50.91 18.12 o -27 1 1 38.51 37.70 19.51 o -26 1 1 49.02 47.96 16.41 o -25 1 1 81.91 88.38 16.50 o -24 1 1 147.72 128.65 14.59 o -23 1 1 0.42 51.08 40.96 o -22 1 1 165.50 150.12 13.95 o -21 1 1 286.81 268.55 15.78 o -20 1 1 202.89 192.02 14.25 o -19 1 1 27.93 36.66 13.18 o -18 1 1 214.21 240.62 14.17 o -17 1 1 48.75 58.11 11.20 o -16 1 1 18.75 27.89 8.64 o -15 1 1 74.90 75.30 8.70 o -14 1 1 44.62 33.34 7.80 o -13 1 1 2.74 14.10 7.23 o -12 1 1 1226.04 1209.12 22.28 o -11 1 1 3544.83 3751.76 35.03 o -10 1 1 561.73 599.65 13.29 o -9 1 1 3264.76 3202.37 46.55 o -8 1 1 6630.31 6463.10 62.32 o -7 1 1 9478.10 9745.11 57.21 o -6 1 1 57.99 63.59 6.52 o -5 1 1 40748.60 39120.95 112.40 o -4 1 1 834.17 830.64 19.51 o -1 1 1 241.85 216.97 6.84 o 0 1 1 2942.50 2737.63 21.35 o 1 1 1 456.54 435.62 7.25 o 2 1 1 1246.88 1231.82 15.43 o 3 1 1 3311.58 3145.38 28.04 o 4 1 1 227.05 259.65 12.22 o 5 1 1 6975.06 6600.04 64.72 o 6 1 1 11075.11 11346.10 71.50 o 7 1 1 4758.53 4749.58 40.72 o 8 1 1 2382.43 2220.14 19.80 o 9 1 1 1261.99 1152.26 13.16 o 10 1 1 45.39 28.06 7.27 o 11 1 1 367.21 379.05 12.82 o 12 1 1 339.32 338.01 10.94 o 13 1 1 5.52 10.00 8.67 o 14 1 1 19.95 20.89 8.29 o 15 1 1 38.40 42.57 8.43 o 16 1 1 9.15 15.24 8.63 o 17 1 1 177.82 180.79 11.05 o 18 1 1 132.97 138.04 12.80 o 19 1 1 1.47 14.23 16.60 o 20 1 1 5.52 34.73 28.78 o 21 1 1 9.04 12.64 12.98 o 22 1 1 95.92 91.37 14.41 o 23 1 1 49.26 56.22 14.51 o 24 1 1 451.31 418.57 20.29 o 25 1 1 118.75 150.15 16.50 o 26 1 1 3.74 14.93 20.28 o 27 1 1 18.27 20.05 21.37 o 28 1 1 95.31 71.72 18.66 o 29 1 1 16.08 20.23 20.08 o -28 2 1 143.07 116.40 30.50 o -27 2 1 23.67 30.40 20.49 o -26 2 1 262.63 255.63 22.93 o -25 2 1 119.57 134.70 19.47 o -24 2 1 35.37 46.10 16.62 o -23 2 1 101.27 87.43 17.66 o -22 2 1 174.11 200.85 16.97 o -21 2 1 220.49 244.51 17.51 o -20 2 1 19.23 31.28 14.41 o -19 2 1 9.26 19.30 19.92 o -18 2 1 2.61 10.15 16.94 o -17 2 1 0.19 23.90 13.41 o -16 2 1 23.47 20.80 11.89 o -15 2 1 132.47 133.21 11.77 o -14 2 1 185.97 205.90 11.23 o -13 2 1 315.42 318.34 12.32 o -12 2 1 156.94 161.81 10.43 o -11 2 1 960.38 1068.19 21.78 o -10 2 1 10842.25 11022.34 93.45 o -9 2 1 5034.87 4880.76 110.63 o -8 2 1 482.35 558.75 12.37 o -7 2 1 1124.05 1149.05 15.68 o -6 2 1 3861.34 3882.74 26.50 o -5 2 1 46.34 76.04 8.58 o -4 2 1 522.99 565.98 11.03 o -3 2 1 2.67 12.42 7.21 o -2 2 1 1827.11 2065.08 26.64 o -1 2 1 1048.99 1140.17 13.88 o 0 2 1 949.06 867.50 10.96 o 1 2 1 334.44 364.46 9.28 o 2 2 1 2478.87 2540.81 38.04 o 3 2 1 2248.45 2280.70 20.17 o 4 2 1 49.32 36.82 5.69 o 5 2 1 431.18 433.26 9.67 o 6 2 1 1336.26 1382.57 15.18 o 7 2 1 3332.32 3345.08 37.62 o 8 2 1 55.93 78.04 8.34 o 9 2 1 356.05 394.96 9.84 o 10 2 1 2253.59 2122.36 19.21 o 11 2 1 77.81 81.13 8.04 o 12 2 1 2365.13 2480.60 23.30 o 13 2 1 174.50 200.97 9.49 o 14 2 1 140.71 115.17 9.26 o 15 2 1 663.25 612.18 42.51 o 16 2 1 1374.72 1385.17 24.63 o 17 2 1 0.67 26.38 13.64 o 18 2 1 599.80 603.47 27.06 o 19 2 1 269.70 274.90 19.71 o 20 2 1 117.47 101.01 17.00 o 22 2 1 36.39 19.20 16.60 o 23 2 1 27.81 10.01 20.02 o 24 2 1 54.34 53.05 16.88 o 25 2 1 83.26 84.66 18.24 o 26 2 1 34.01 47.62 20.02 o 27 2 1 7.51 30.91 19.68 o -25 3 1 7.38 7.01 21.39 o -24 3 1 116.11 99.15 19.92 o -23 3 1 83.63 73.16 19.65 o -22 3 1 26.60 27.00 17.70 o -21 3 1 29.58 40.69 18.05 o -20 3 1 45.58 37.40 17.39 o -19 3 1 11.74 12.51 16.57 o -17 3 1 65.14 67.18 11.80 o -16 3 1 488.86 428.43 44.78 o -15 3 1 773.73 728.92 69.20 o -14 3 1 586.31 498.67 52.07 o -13 3 1 4.03 15.94 9.14 o -12 3 1 265.20 257.36 12.06 o -11 3 1 1378.37 1372.88 20.85 o -10 3 1 37.44 51.93 9.33 o -9 3 1 11.17 16.19 8.95 o -8 3 1 227.47 204.54 10.37 o -7 3 1 0.14 12.51 10.53 o -6 3 1 23.29 27.74 7.93 o -5 3 1 607.43 623.30 13.81 o -4 3 1 401.52 369.61 11.32 o -3 3 1 42.33 31.03 7.59 o -2 3 1 591.16 598.33 16.52 o -1 3 1 39.74 37.43 7.61 o 0 3 1 377.91 377.60 10.50 o 1 3 1 5.51 14.08 7.75 o 2 3 1 327.29 368.07 9.99 o 3 3 1 101.72 80.32 7.10 o 4 3 1 123.68 113.28 8.48 o 5 3 1 329.39 304.07 10.87 o 6 3 1 0.04 9.81 8.80 o 7 3 1 119.12 121.93 9.93 o 8 3 1 768.48 788.14 15.98 o 9 3 1 31.77 30.02 8.68 o 10 3 1 32.24 46.53 9.73 o 11 3 1 1871.84 1847.54 23.75 o 12 3 1 1575.40 1603.93 22.92 o 13 3 1 513.43 528.53 17.43 o 14 3 1 119.03 96.91 12.38 o 15 3 1 742.00 735.77 21.75 o 16 3 1 17.39 42.21 12.88 o 17 3 1 324.91 316.55 37.26 o 18 3 1 14.25 51.92 24.03 o 19 3 1 60.69 69.64 12.54 o 20 3 1 153.29 151.47 19.19 o 21 3 1 139.39 143.85 19.95 o 22 3 1 28.33 27.69 18.17 o 23 3 1 80.08 83.46 19.87 o 24 3 1 93.24 101.45 21.53 o 25 3 1 81.99 78.37 21.49 o -21 4 1 37.19 22.70 18.97 o -20 4 1 11.39 43.15 22.22 o -19 4 1 261.55 267.11 19.86 o -18 4 1 2.80 64.50 26.87 o -17 4 1 210.39 220.97 17.26 o -16 4 1 458.97 399.20 31.19 o -15 4 1 22.30 84.20 29.41 o -14 4 1 13.74 91.91 38.41 o -13 4 1 218.48 230.84 13.88 o -12 4 1 40.09 28.38 10.95 o -11 4 1 17.83 21.30 10.65 o -10 4 1 185.28 165.65 12.10 o -9 4 1 6.81 17.53 16.14 o -8 4 1 0.19 8.68 11.28 o -7 4 1 190.84 198.89 13.30 o -6 4 1 265.71 267.05 12.67 o -5 4 1 1.61 14.79 15.54 o -4 4 1 121.59 129.72 12.07 o -3 4 1 769.51 814.75 27.03 o -2 4 1 475.86 513.33 16.94 o -1 4 1 56.61 74.39 11.68 o 0 4 1 680.04 744.56 19.20 o 1 4 1 628.68 660.62 18.53 o 2 4 1 310.08 313.48 14.51 o 3 4 1 114.96 115.71 12.12 o 4 4 1 0.28 8.20 15.51 o 5 4 1 2.12 7.37 12.08 o 6 4 1 33.89 37.33 10.92 o 7 4 1 1322.01 1425.50 34.46 o 8 4 1 399.01 432.60 22.34 o 9 4 1 138.85 149.62 12.96 o 10 4 1 292.31 269.33 14.67 o 11 4 1 349.74 347.42 16.03 o 12 4 1 0.55 21.85 17.49 o 13 4 1 94.26 97.12 13.42 o 14 4 1 547.90 548.97 21.81 o 15 4 1 145.31 142.34 14.99 o 16 4 1 52.15 76.20 16.10 o 17 4 1 221.84 283.51 30.58 o 18 4 1 26.92 133.68 54.70 o 19 4 1 11.42 138.24 68.00 o 20 4 1 151.03 175.23 19.28 o 21 4 1 115.80 72.76 25.38 o -15 5 1 29.16 317.27 205.31 o -14 5 1 17.19 54.37 37.14 o -13 5 1 2.68 28.00 34.74 o -12 5 1 3.88 69.74 33.71 o -11 5 1 0.25 6.42 21.99 o -10 5 1 7.26 23.07 21.16 o -9 5 1 9.79 37.34 43.30 o -8 5 1 13.36 23.36 15.88 o -7 5 1 0.89 7.71 21.52 o -6 5 1 5.97 1.56 30.59 o -5 5 1 5.79 18.13 21.47 o -3 5 1 43.81 38.78 14.12 o -2 5 1 38.86 22.95 13.83 o -1 5 1 38.83 37.48 18.49 o 0 5 1 26.36 15.41 15.18 o 1 5 1 11.29 25.50 22.45 o 2 5 1 629.44 640.16 23.35 o 3 5 1 6.64 8.88 14.15 o 4 5 1 67.82 50.69 15.45 o 5 5 1 33.95 12.31 20.98 o 7 5 1 5.47 26.70 28.00 o 8 5 1 2.62 17.11 28.52 o 9 5 1 7.07 77.99 61.97 o 10 5 1 16.78 68.55 21.76 o 11 5 1 16.04 53.50 33.96 o 12 5 1 49.97 21.28 19.49 o 13 5 1 3.02 11.67 29.56 o 14 5 1 0.22 13.66 22.51 o -30 0 2 35.05 45.78 21.43 o -29 0 2 43.26 65.30 21.04 o -28 0 2 2.73 15.04 36.56 o -27 0 2 14.73 33.54 19.82 o -26 0 2 317.97 329.63 26.49 o -25 0 2 271.21 257.72 24.21 o -24 0 2 1.05 2.85 22.82 o -23 0 2 466.36 489.14 26.50 o -22 0 2 207.60 184.08 20.41 o -21 0 2 41.51 46.49 17.79 o -20 0 2 618.74 671.65 28.67 o -19 0 2 1080.64 1167.03 33.73 o -18 0 2 3087.21 3377.02 51.28 o -17 0 2 198.43 394.65 41.61 o -16 0 2 10558.39 11514.16 89.34 o -15 0 2 295.62 438.69 22.10 o -14 0 2 96.95 145.47 16.75 o -13 0 2 1844.30 1785.71 32.34 o -12 0 2 543.46 542.77 20.87 o -11 0 2 1966.18 2061.94 82.92 o -10 0 2 3496.37 3265.12 43.17 o -9 0 2 2574.90 2357.51 31.33 o -8 0 2 17.85 48.87 48.61 o -7 0 2 5490.43 5423.22 120.58 o -6 0 2 4475.45 4569.33 105.83 o -5 0 2 484.84 482.84 16.48 o -4 0 2 10.31 14.57 7.51 o -3 0 2 16809.94 15676.01 198.45 o -2 0 2 1039.93 1008.77 16.73 o -1 0 2 8757.87 8665.81 104.67 o 0 0 2 10552.05 10018.22 222.14 o 1 0 2 28207.18 29385.71 124.00 o 2 0 2 7106.05 7188.99 246.23 o 3 0 2 1771.11 1678.29 32.71 o 4 0 2 25.33 59.04 14.07 o 5 0 2 1882.72 2073.86 29.56 o 6 0 2 2449.14 2332.91 41.56 o 7 0 2 11854.09 11332.21 165.55 o 8 0 2 160.29 159.44 11.68 o 9 0 2 187.93 180.13 14.56 o 10 0 2 223.96 219.30 12.85 o 11 0 2 3.26 13.18 14.72 o 12 0 2 332.55 340.27 15.70 o 13 0 2 271.34 339.42 16.41 o 14 0 2 151.28 159.44 15.04 o 15 0 2 19.67 37.75 12.96 o 16 0 2 49.88 42.63 13.17 o 17 0 2 54.74 57.15 14.47 o 18 0 2 45.23 58.61 19.50 o 19 0 2 129.74 137.18 18.57 o 20 0 2 207.30 240.72 22.17 o 21 0 2 37.15 48.95 17.20 o 22 0 2 66.69 74.10 18.33 o 23 0 2 1136.19 1180.76 44.39 o 24 0 2 357.61 344.65 29.84 o 25 0 2 8.32 7.20 19.67 o 26 0 2 6.37 12.96 25.41 o 27 0 2 16.52 25.52 22.48 o 28 0 2 387.58 421.44 34.85 o -29 1 2 20.35 39.02 17.12 o -28 1 2 0.16 21.38 26.51 o -27 1 2 49.25 72.13 15.83 o -26 1 2 26.64 36.89 16.21 o -25 1 2 53.51 55.46 15.67 o -24 1 2 5.88 14.04 22.13 o -23 1 2 49.73 55.96 13.20 o -22 1 2 0.49 26.89 12.55 o -21 1 2 1310.78 1307.79 25.90 o -20 1 2 373.53 332.25 16.06 o -19 1 2 0.05 19.92 11.91 o -18 1 2 519.49 507.50 16.95 o -17 1 2 572.19 555.27 16.97 o -16 1 2 86.62 106.75 9.54 o -15 1 2 326.02 315.88 13.72 o -14 1 2 971.72 942.97 23.63 o -13 1 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