#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180835 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/66/2016631.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_2016631_Fobs loop_ _publ_author_name 'Haddow, Mairi F.' 'Gelbrich, Thomas' 'Griesser, Ulrich J.' _publ_section_title ; Similar sulfonamides with different crystal structures: sulfasymazine and sulfatriazine ; _journal_coeditor_code EM3013 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o309 _journal_page_last o312 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.180 _cell_angle_beta 103.374 _cell_angle_gamma 109.255 _cell_length_a 8.1566 _cell_length_b 8.6577 _cell_length_c 10.5410 _exptl_crystal_F_000 324.00 _reflns_d_resolution_high 0.8257 _cod_data_source_file em3013IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.28 _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, -z' 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 4065.98 3919.83 167.08 o 3 0 0 2819.25 2954.13 123.58 o 4 0 0 621.52 646.30 28.94 o 5 0 0 453.93 465.77 20.39 o 6 0 0 112.31 105.14 5.76 o 7 0 0 109.85 108.59 6.56 o 8 0 0 231.73 239.15 17.52 o -9 1 0 92.34 89.58 8.65 o -8 1 0 3.17 3.11 1.30 o -7 1 0 59.98 62.95 3.75 o -6 1 0 118.43 123.05 6.13 o -5 1 0 508.37 487.71 22.03 o -4 1 0 633.70 657.69 28.23 o -3 1 0 1767.60 1634.18 79.80 o -2 1 0 1429.51 1299.48 68.70 o 1 1 0 324.99 292.23 15.57 o 2 1 0 956.45 876.45 35.47 o 3 1 0 1.39 4.01 1.20 o 4 1 0 75.72 82.24 4.92 o 5 1 0 170.63 169.34 11.14 o 6 1 0 10.48 5.92 1.77 o 7 1 0 0.27 2.80 2.22 o 8 1 0 16.90 12.80 2.36 o -9 2 0 20.50 18.85 2.53 o -8 2 0 8.74 9.56 1.56 o -7 2 0 137.11 131.36 7.10 o -6 2 0 348.42 348.32 15.63 o -5 2 0 321.87 309.44 13.63 o -4 2 0 78.45 93.50 4.11 o -3 2 0 34.67 43.53 3.18 o -2 2 0 4599.52 5123.02 289.99 o -1 2 0 3427.59 3506.13 149.88 o 0 2 0 7.21 7.60 0.83 o 1 2 0 34.33 33.16 3.65 o 2 2 0 148.25 121.65 8.43 o 3 2 0 20.44 18.90 2.69 o 4 2 0 95.20 78.51 5.14 o 5 2 0 169.53 178.83 13.86 o 6 2 0 2.05 0.86 1.17 o 7 2 0 300.89 307.48 30.86 o 8 2 0 55.81 50.24 7.25 o -9 3 0 126.16 136.79 9.38 o -8 3 0 25.68 23.99 2.47 o -7 3 0 259.12 254.25 16.80 o -6 3 0 4.93 5.57 0.89 o -5 3 0 2.76 3.66 0.84 o -4 3 0 290.13 297.54 17.10 o -3 3 0 304.92 273.34 11.81 o -2 3 0 889.13 912.07 46.23 o -1 3 0 134.29 114.37 5.46 o 0 3 0 105.77 97.37 4.27 o 1 3 0 273.70 225.86 9.15 o 2 3 0 50.40 54.77 3.25 o 3 3 0 5.13 10.51 1.46 o 4 3 0 35.16 44.05 3.55 o 5 3 0 220.46 220.84 11.76 o 6 3 0 70.87 78.87 5.66 o 7 3 0 68.62 77.36 9.48 o -9 4 0 13.66 5.67 4.82 o -8 4 0 0.15 0.00 0.66 o -7 4 0 93.34 95.23 5.28 o -6 4 0 524.36 593.57 29.62 o -5 4 0 67.03 68.66 2.94 o -4 4 0 1277.29 1205.39 55.42 o -3 4 0 27.58 29.24 3.47 o -2 4 0 7.99 10.11 0.84 o -1 4 0 1161.58 1163.94 54.86 o 0 4 0 0.55 0.00 0.90 o 1 4 0 2.53 3.12 1.36 o 2 4 0 82.88 80.92 5.22 o 3 4 0 179.08 192.76 16.58 o 4 4 0 206.32 183.37 10.78 o 5 4 0 26.93 28.48 4.40 o 6 4 0 87.37 63.54 11.69 o -9 5 0 420.41 331.49 95.38 o -8 5 0 54.18 57.79 4.48 o -7 5 0 562.55 590.35 22.90 o -6 5 0 311.63 333.60 22.75 o -5 5 0 105.37 114.62 6.23 o -4 5 0 2226.15 2450.53 122.55 o -3 5 0 0.04 0.11 0.65 o -2 5 0 97.95 96.53 4.11 o -1 5 0 109.19 116.26 6.80 o 0 5 0 48.75 71.55 7.42 o 1 5 0 93.24 80.09 4.86 o 2 5 0 14.96 17.26 2.76 o 3 5 0 463.66 521.75 27.41 o 4 5 0 242.48 235.52 12.46 o 5 5 0 34.81 38.19 6.36 o 6 5 0 234.19 256.15 23.33 o -9 6 0 31.92 32.55 9.29 o -8 6 0 81.74 73.35 6.60 o -7 6 0 220.41 230.09 14.48 o -6 6 0 1.80 2.53 1.59 o -5 6 0 737.85 824.21 68.69 o -4 6 0 194.78 203.58 13.61 o -3 6 0 710.77 687.32 29.59 o -2 6 0 10.31 12.19 1.10 o -1 6 0 84.03 94.70 4.45 o 0 6 0 3.86 2.73 1.24 o 1 6 0 188.21 183.52 8.35 o 2 6 0 9.64 12.73 2.49 o 3 6 0 6.05 4.99 1.83 o 4 6 0 44.01 40.43 6.43 o 5 6 0 303.94 288.49 38.14 o -9 7 0 20.78 15.74 7.51 o -8 7 0 10.52 11.61 3.11 o -7 7 0 238.99 240.77 19.04 o -6 7 0 74.30 71.46 10.18 o -5 7 0 12.91 11.90 3.82 o -4 7 0 461.15 476.54 23.04 o -3 7 0 96.25 100.49 4.64 o -2 7 0 313.65 315.24 16.84 o -1 7 0 86.34 89.20 4.55 o 0 7 0 426.46 457.15 21.88 o 1 7 0 281.85 313.74 17.56 o 2 7 0 2.52 2.96 1.84 o 3 7 0 0.49 1.66 5.67 o 4 7 0 39.56 48.62 6.81 o -8 8 0 0.37 0.00 6.00 o -7 8 0 6.68 8.37 3.78 o -6 8 0 8.75 11.93 4.05 o -5 8 0 48.27 54.84 6.83 o -4 8 0 30.64 41.03 3.04 o -3 8 0 4.79 3.64 0.94 o -2 8 0 23.63 24.35 1.87 o -1 8 0 82.09 94.03 5.25 o 0 8 0 3.80 6.87 2.98 o 1 8 0 73.16 65.43 6.02 o 2 8 0 60.78 52.40 11.66 o -7 9 0 2.01 0.68 6.41 o -6 9 0 4.63 4.22 3.70 o -5 9 0 129.50 138.31 15.96 o -4 9 0 144.77 146.14 13.24 o -3 9 0 1.66 0.00 1.90 o -2 9 0 13.83 13.09 3.66 o -1 9 0 495.83 521.60 41.11 o 0 9 0 421.37 475.78 35.24 o 1 9 0 59.91 76.24 14.21 o -5 10 0 134.84 40.86 22.53 o -4 10 0 11.94 4.98 3.81 o -3 10 0 3.61 5.89 2.83 o -2 10 0 10.12 11.30 2.67 o -1 10 0 62.63 55.26 6.19 o 1 -10 1 287.62 306.44 35.90 o 2 -10 1 12.89 5.57 5.67 o 3 -10 1 67.38 73.20 5.73 o 4 -10 1 46.10 44.18 9.94 o 5 -10 1 9.71 15.92 4.23 o -1 -9 1 26.04 31.54 9.04 o 0 -9 1 59.81 65.42 6.59 o 1 -9 1 40.66 51.27 4.83 o 2 -9 1 8.04 8.22 2.77 o 3 -9 1 1.34 1.81 1.06 o 4 -9 1 291.48 287.21 16.39 o 5 -9 1 134.50 148.34 15.08 o 6 -9 1 6.10 4.15 2.45 o 7 -9 1 0.28 0.00 4.45 o -3 -8 1 15.85 9.60 4.54 o -2 -8 1 65.03 56.83 9.18 o -1 -8 1 58.18 62.49 5.07 o 0 -8 1 432.82 504.51 32.17 o 1 -8 1 6.19 8.66 2.51 o 2 -8 1 192.45 207.90 40.64 o 3 -8 1 180.28 200.55 16.30 o 5 -8 1 26.79 26.72 4.27 o 6 -8 1 0.55 7.37 5.72 o 7 -8 1 129.39 129.57 14.66 o 8 -8 1 35.69 40.76 8.59 o -4 -7 1 8.84 5.68 2.71 o -3 -7 1 100.82 104.41 8.11 o -2 -7 1 1041.18 1108.71 95.71 o -1 -7 1 704.62 806.01 70.79 o 0 -7 1 14.80 16.39 2.02 o 1 -7 1 212.04 226.48 15.34 o 2 -7 1 99.34 115.43 10.97 o 3 -7 1 22.68 27.18 2.37 o 4 -7 1 144.09 143.61 7.66 o 5 -7 1 141.01 156.02 14.80 o 7 -7 1 16.79 22.51 5.32 o 8 -7 1 36.43 42.42 5.61 o -5 -6 1 267.72 309.05 40.35 o -4 -6 1 4.00 6.10 1.82 o -3 -6 1 53.76 52.50 3.96 o -2 -6 1 1.55 1.62 1.33 o -1 -6 1 92.24 88.40 5.36 o 0 -6 1 50.55 57.91 4.20 o 1 -6 1 0.11 0.80 3.75 o 2 -6 1 202.30 215.31 10.84 o 3 -6 1 705.83 685.22 49.05 o 4 -6 1 193.41 220.35 18.85 o 5 -6 1 119.99 121.75 11.63 o 6 -6 1 43.24 46.51 4.96 o 7 -6 1 152.77 150.74 13.23 o 8 -6 1 0.00 2.27 2.00 o 9 -6 1 0.07 2.99 3.07 o -6 -5 1 312.87 347.59 32.35 o -5 -5 1 12.24 13.84 2.07 o -4 -5 1 108.43 111.39 6.44 o -3 -5 1 2106.48 2221.21 91.40 o -2 -5 1 159.53 158.75 10.17 o -1 -5 1 13.12 11.42 1.68 o 0 -5 1 18.02 18.38 3.11 o 1 -5 1 84.93 77.93 4.76 o 2 -5 1 257.58 257.17 14.78 o 3 -5 1 60.03 70.23 4.07 o 4 -5 1 552.44 557.75 81.24 o 5 -5 1 212.47 191.27 11.00 o 6 -5 1 265.30 256.99 21.92 o 7 -5 1 248.39 113.01 61.41 o 8 -5 1 158.11 171.18 10.71 o 9 -5 1 6.25 5.31 3.70 o -7 -4 1 299.14 309.70 34.73 o -6 -4 1 0.07 0.00 5.12 o -5 -4 1 175.33 159.95 9.89 o -4 -4 1 31.70 27.04 2.33 o -3 -4 1 691.57 682.58 27.29 o -2 -4 1 3.22 3.36 1.32 o -1 -4 1 353.95 332.51 17.30 o 0 -4 1 475.80 457.74 26.15 o 1 -4 1 275.40 214.31 13.84 o 2 -4 1 354.11 369.10 16.52 o 3 -4 1 1886.62 1958.80 130.05 o 4 -4 1 215.95 276.20 16.36 o 5 -4 1 116.99 117.12 8.02 o 6 -4 1 10.53 7.80 1.01 o 7 -4 1 975.89 1099.89 49.34 o 8 -4 1 0.90 1.11 1.03 o 9 -4 1 80.07 86.08 8.31 o -7 -3 1 4.39 2.09 3.44 o -6 -3 1 218.77 238.28 12.03 o -5 -3 1 265.28 272.54 13.95 o -4 -3 1 9.79 6.34 2.20 o -3 -3 1 47.26 47.65 2.71 o -2 -3 1 45.09 29.67 2.86 o -1 -3 1 17.01 14.09 2.01 o 0 -3 1 414.27 368.41 22.87 o 1 -3 1 378.48 331.37 30.13 o 2 -3 1 48.53 49.76 3.80 o 3 -3 1 86.87 51.76 9.29 o 4 -3 1 19.57 14.38 1.37 o 5 -3 1 76.30 87.89 4.51 o 6 -3 1 15.65 15.08 1.65 o 7 -3 1 1.49 1.01 0.79 o 8 -3 1 129.43 132.72 6.85 o 9 -3 1 18.93 22.60 2.53 o -8 -2 1 11.11 13.32 4.42 o -7 -2 1 34.94 34.04 4.09 o -6 -2 1 166.81 149.49 8.59 o -5 -2 1 53.78 61.55 3.77 o -4 -2 1 86.81 102.92 5.34 o -3 -2 1 865.57 895.73 41.80 o -2 -2 1 76.31 102.50 4.86 o -1 -2 1 964.30 873.92 52.78 o 0 -2 1 9.42 14.07 1.17 o 1 -2 1 1181.02 1011.94 80.07 o 2 -2 1 5806.61 6219.34 351.29 o 3 -2 1 105.96 113.04 5.09 o 4 -2 1 463.19 459.23 19.45 o 5 -2 1 0.36 0.00 1.04 o 6 -2 1 0.33 0.65 0.99 o 7 -2 1 0.30 0.00 1.38 o 8 -2 1 0.82 1.91 1.57 o 9 -2 1 147.80 152.10 10.35 o -8 -1 1 6.04 4.46 1.82 o -7 -1 1 4.63 5.57 1.64 o -6 -1 1 481.27 526.75 25.77 o -5 -1 1 259.42 261.67 16.50 o -4 -1 1 108.21 100.59 4.29 o -3 -1 1 75.57 94.70 5.94 o -2 -1 1 3838.60 4195.41 176.77 o -1 -1 1 667.90 630.92 38.23 o 1 -1 1 6.03 2.67 0.73 o 2 -1 1 120.11 138.68 4.99 o 3 -1 1 127.31 108.13 5.02 o 4 -1 1 239.61 230.78 10.00 o 5 -1 1 732.23 766.12 33.60 o 6 -1 1 0.63 0.82 1.05 o 7 -1 1 29.90 35.21 5.04 o 8 -1 1 2.26 0.67 2.44 o -9 0 1 98.95 88.52 7.77 o -8 0 1 0.20 0.84 1.53 o -7 0 1 4.67 0.00 1.43 o -6 0 1 3.75 8.48 2.62 o -5 0 1 218.15 232.66 9.73 o -4 0 1 687.87 700.56 29.42 o -3 0 1 889.07 818.35 42.88 o -2 0 1 125.79 105.09 5.97 o -1 0 1 2353.66 1571.32 281.45 o 1 0 1 13.54 11.82 0.80 o 2 0 1 70.67 68.59 3.16 o 3 0 1 13.50 18.63 1.17 o 4 0 1 516.03 518.62 27.13 o 5 0 1 105.96 104.58 7.13 o 6 0 1 140.45 153.05 10.39 o 7 0 1 26.81 24.27 2.90 o 8 0 1 29.70 33.29 3.73 o -9 1 1 68.60 82.11 8.30 o -8 1 1 11.02 7.84 1.63 o -7 1 1 297.50 295.79 15.10 o -6 1 1 0.10 1.17 0.80 o -5 1 1 4.87 7.37 1.39 o -4 1 1 505.22 517.28 28.31 o -3 1 1 99.08 81.85 5.21 o -2 1 1 2179.10 2248.54 122.84 o 1 1 1 2826.99 2748.07 118.11 o 2 1 1 195.37 234.34 8.86 o 3 1 1 4842.80 5182.96 190.90 o 4 1 1 32.26 39.78 2.31 o 5 1 1 89.41 92.75 5.95 o 6 1 1 38.59 29.48 3.54 o 7 1 1 36.99 62.09 7.23 o 8 1 1 21.93 24.15 4.00 o -9 2 1 8.14 11.81 2.36 o -8 2 1 123.43 125.65 8.06 o -7 2 1 12.37 14.90 2.25 o -6 2 1 586.06 617.75 26.88 o -5 2 1 117.19 121.28 8.45 o -4 2 1 695.83 664.02 35.45 o -3 2 1 1794.26 1920.20 121.18 o -1 2 1 152.86 140.75 6.13 o 0 2 1 3939.62 4012.82 162.97 o 1 2 1 214.59 226.32 11.43 o 2 2 1 7.43 2.89 0.84 o 3 2 1 56.51 64.65 3.14 o 4 2 1 1214.64 1164.62 45.19 o 5 2 1 0.11 0.00 1.28 o 6 2 1 332.34 345.73 25.38 o 7 2 1 0.32 4.15 1.93 o -9 3 1 24.00 22.19 2.71 o -8 3 1 40.15 46.32 3.39 o -7 3 1 1001.93 1073.89 49.19 o -6 3 1 136.03 151.38 9.77 o -5 3 1 448.25 420.20 29.87 o -4 3 1 805.12 808.98 131.02 o -3 3 1 671.33 646.73 34.28 o -2 3 1 2329.29 2338.17 126.74 o -1 3 1 776.58 840.64 36.52 o 0 3 1 529.78 601.43 24.01 o 1 3 1 1139.33 1268.92 51.94 o 2 3 1 4.79 10.42 1.12 o 3 3 1 481.66 479.79 20.67 o 4 3 1 747.61 728.47 35.01 o 5 3 1 244.23 245.56 12.40 o 6 3 1 37.90 49.06 4.62 o 7 3 1 109.96 137.79 23.03 o -9 4 1 7.51 9.16 1.84 o -8 4 1 6.51 2.82 2.10 o -7 4 1 9.66 10.54 1.36 o -6 4 1 112.27 108.80 7.62 o -5 4 1 19.41 19.72 1.81 o -4 4 1 2148.63 2424.61 123.19 o -3 4 1 300.06 320.49 12.32 o -2 4 1 121.98 138.48 5.96 o -1 4 1 32.05 46.17 2.39 o 0 4 1 19.63 27.26 2.36 o 1 4 1 329.97 321.32 13.05 o 2 4 1 3.82 3.97 0.92 o 3 4 1 7.96 7.78 1.41 o 4 4 1 30.08 24.37 3.57 o 5 4 1 175.17 182.08 12.41 o 6 4 1 177.60 142.43 17.13 o -9 5 1 2.62 3.46 0.94 o -8 5 1 33.92 35.98 3.01 o -7 5 1 202.13 199.38 9.51 o -6 5 1 204.86 182.93 9.00 o -5 5 1 518.53 522.08 29.21 o -4 5 1 11.82 11.13 1.67 o -3 5 1 252.76 236.44 11.16 o -2 5 1 60.58 57.52 3.01 o -1 5 1 916.98 955.80 41.48 o 0 5 1 0.98 3.09 0.92 o 1 5 1 0.11 0.12 1.12 o 2 5 1 154.40 164.72 9.34 o 3 5 1 657.58 630.23 29.61 o 4 5 1 35.93 36.39 3.97 o 5 5 1 181.82 138.51 18.09 o -9 6 1 87.02 88.35 19.52 o -8 6 1 409.69 435.98 18.69 o -7 6 1 99.49 102.18 4.75 o -6 6 1 1973.36 2266.48 113.05 o -5 6 1 4.03 2.76 1.48 o -4 6 1 181.77 187.47 8.22 o -3 6 1 716.24 733.41 32.19 o -2 6 1 2.01 2.76 1.00 o -1 6 1 93.86 89.30 4.95 o 0 6 1 72.27 66.64 4.95 o 1 6 1 0.66 0.01 0.99 o 2 6 1 343.78 313.14 15.08 o 3 6 1 5.33 3.15 2.02 o 4 6 1 54.16 40.54 5.98 o -9 7 1 72.34 74.01 18.50 o -7 7 1 166.45 171.26 15.69 o -6 7 1 370.22 424.41 22.78 o -5 7 1 46.39 50.07 3.54 o -4 7 1 503.21 562.13 22.83 o -3 7 1 242.81 262.44 11.08 o -2 7 1 82.66 91.56 4.97 o -1 7 1 181.69 188.48 11.74 o 0 7 1 107.89 89.50 5.27 o 1 7 1 1.77 4.14 2.17 o 2 7 1 249.26 266.46 22.21 o 3 7 1 66.20 57.91 10.89 o -8 8 1 115.79 74.36 18.44 o -7 8 1 120.42 128.49 14.49 o -6 8 1 10.73 12.86 1.45 o -5 8 1 0.97 2.70 1.04 o -4 8 1 281.20 307.69 15.24 o -3 8 1 0.44 1.18 1.13 o -2 8 1 30.07 32.04 2.37 o -1 8 1 270.18 282.38 16.54 o 0 8 1 167.19 151.95 10.84 o 1 8 1 263.97 282.81 22.97 o 2 8 1 0.13 1.94 9.26 o -7 9 1 0.02 7.50 6.29 o -6 9 1 31.86 44.97 5.46 o -5 9 1 13.71 10.56 1.50 o -4 9 1 7.77 8.81 1.65 o -3 9 1 4.41 8.14 1.45 o -2 9 1 182.07 190.47 10.26 o -1 9 1 94.15 109.41 7.31 o 0 9 1 1.10 0.00 2.61 o -5 10 1 20.13 10.51 6.59 o -4 10 1 0.81 0.00 2.57 o -3 10 1 0.51 0.63 3.10 o -2 10 1 0.40 1.10 1.85 o 1 -10 2 24.20 27.34 3.99 o 2 -10 2 139.63 142.05 10.97 o 3 -10 2 0.02 2.12 4.06 o 4 -10 2 41.81 30.14 6.05 o 5 -10 2 2.90 5.05 2.90 o -1 -9 2 19.25 24.30 6.61 o 0 -9 2 445.35 499.54 40.48 o 1 -9 2 306.58 390.57 28.44 o 2 -9 2 50.90 54.23 5.46 o 3 -9 2 31.99 36.85 3.95 o 4 -9 2 320.72 361.49 27.60 o 5 -9 2 3.97 0.23 3.56 o 6 -9 2 69.50 73.27 8.58 o 7 -9 2 16.00 11.47 3.26 o -3 -8 2 57.73 66.51 6.84 o 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