#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180858 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018966.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_2018966_Fobs loop_ _publ_author_name 'Smith, Graham' 'Wermuth, Urs D.' _publ_section_title ; Proton-transfer compounds with 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (sulfamethazine): the structures and hydrogen bonding in the salts with 5-nitrosalicylic acid and picric acid ; _journal_coeditor_code KY3031 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 538 _journal_page_last 543 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.094 _cell_angle_gamma 90.000 _cell_length_a 13.1611 _cell_length_b 14.0977 _cell_length_c 22.1219 _exptl_crystal_F_000 1920.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file ky3031Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs10gs37_SMAZNSA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.63 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 6 0 0 11291.09 10734.67 60.84 o 8 0 0 66024.25 64875.18 1102.44 o 10 0 0 234.91 231.57 19.60 o 12 0 0 2680.21 2399.29 55.91 o 14 0 0 234.96 285.76 36.26 o 16 0 0 1399.40 1140.48 69.44 o 2 1 0 31925.88 32204.55 307.98 o 3 1 0 11484.21 11935.18 52.03 o 4 1 0 4048.84 3581.84 28.31 o 5 1 0 195.90 230.27 6.49 o 6 1 0 2035.68 2518.23 19.15 o 7 1 0 7389.31 7653.61 32.45 o 8 1 0 734.55 667.25 11.60 o 9 1 0 23.77 24.32 11.09 o 10 1 0 3778.47 3341.22 24.96 o 11 1 0 2172.67 2067.55 31.71 o 12 1 0 1205.73 1187.59 30.03 o 13 1 0 184.31 171.27 23.40 o 14 1 0 0.11 -4.75 21.53 o 15 1 0 1277.33 1090.95 31.74 o 16 1 0 261.76 300.31 34.97 o 1 2 0 18168.94 16822.70 176.40 o 2 2 0 11761.38 11501.13 54.49 o 3 2 0 0.55 28.54 7.58 o 4 2 0 2825.97 3065.64 19.42 o 5 2 0 217.45 346.09 7.26 o 6 2 0 4704.12 4423.82 28.09 o 7 2 0 73.00 67.75 8.32 o 8 2 0 3499.39 3477.51 19.42 o 9 2 0 911.52 886.13 14.92 o 10 2 0 116.78 94.63 14.25 o 11 2 0 1572.42 1492.99 28.66 o 12 2 0 2529.45 2490.04 35.17 o 13 2 0 70.20 91.40 20.44 o 14 2 0 45.43 63.95 22.24 o 15 2 0 82.05 83.77 28.08 o 16 2 0 74.92 75.95 31.88 o 1 3 0 330.97 431.52 8.76 o 2 3 0 1.32 12.24 5.76 o 3 3 0 19988.02 20006.21 82.88 o 4 3 0 5688.51 5723.65 25.54 o 5 3 0 2850.02 3074.76 20.45 o 6 3 0 3961.13 4001.75 23.60 o 7 3 0 2831.64 2746.05 26.97 o 8 3 0 1000.23 1090.80 23.62 o 9 3 0 1144.65 1141.63 12.64 o 10 3 0 3142.29 3120.45 24.44 o 11 3 0 993.62 952.43 21.88 o 12 3 0 118.77 115.85 20.03 o 13 3 0 19.00 31.59 19.75 o 14 3 0 37.93 46.19 26.20 o 15 3 0 3.28 23.91 26.93 o 0 4 0 2476.99 2595.43 29.89 o 1 4 0 523.68 562.95 7.12 o 2 4 0 106.77 102.00 5.93 o 3 4 0 82.97 121.73 6.74 o 4 4 0 60.98 59.81 6.90 o 5 4 0 685.88 648.21 12.17 o 6 4 0 2518.18 2632.20 29.66 o 7 4 0 195.53 262.28 15.62 o 8 4 0 87.82 96.02 11.99 o 9 4 0 380.85 417.33 14.30 o 10 4 0 119.17 126.06 13.12 o 11 4 0 71.25 68.59 14.84 o 12 4 0 10.62 26.51 16.52 o 13 4 0 74.82 81.50 25.92 o 14 4 0 496.70 523.02 33.87 o 15 4 0 30.14 43.40 28.43 o 1 5 0 11.54 10.25 7.84 o 2 5 0 428.93 438.94 7.83 o 3 5 0 571.99 538.98 7.83 o 4 5 0 80.27 84.24 6.04 o 5 5 0 444.91 472.07 7.42 o 6 5 0 48.33 29.24 5.92 o 7 5 0 231.21 227.48 13.50 o 8 5 0 503.01 544.90 15.48 o 9 5 0 171.36 157.58 14.34 o 10 5 0 70.88 73.50 13.56 o 11 5 0 43.18 40.41 13.75 o 12 5 0 60.86 83.00 18.20 o 13 5 0 91.04 102.20 27.45 o 14 5 0 93.48 112.06 27.98 o 15 5 0 99.56 124.86 28.76 o 0 6 0 472.06 512.43 9.91 o 1 6 0 567.97 536.69 15.75 o 2 6 0 1.96 9.17 8.32 o 3 6 0 184.13 204.50 9.41 o 4 6 0 94.17 106.80 6.84 o 5 6 0 303.32 291.99 7.50 o 6 6 0 37.48 37.95 6.24 o 7 6 0 65.86 74.93 10.05 o 8 6 0 279.25 294.91 10.74 o 9 6 0 5.54 19.19 12.97 o 10 6 0 43.82 55.19 13.55 o 11 6 0 91.01 96.47 17.63 o 12 6 0 303.77 297.24 22.88 o 13 6 0 55.04 56.59 22.01 o 14 6 0 8.87 22.60 25.93 o 15 6 0 35.46 47.19 40.56 o 1 7 0 44.78 37.46 6.00 o 2 7 0 194.61 212.59 6.62 o 3 7 0 0.00 0.57 5.29 o 4 7 0 0.57 -3.98 11.56 o 5 7 0 23.43 22.57 9.42 o 6 7 0 57.25 56.09 7.56 o 7 7 0 149.63 140.58 9.78 o 8 7 0 57.94 72.43 10.11 o 9 7 0 32.23 43.47 13.49 o 10 7 0 27.58 44.29 21.28 o 11 7 0 7.15 15.30 17.45 o 12 7 0 5.39 -2.13 21.43 o 13 7 0 62.04 108.10 30.40 o 14 7 0 25.84 29.51 36.49 o 0 8 0 1060.37 1139.87 31.29 o 1 8 0 97.22 88.29 12.42 o 2 8 0 38.04 38.84 4.28 o 3 8 0 1077.46 999.70 12.02 o 4 8 0 144.03 148.45 14.67 o 5 8 0 595.64 580.51 19.83 o 6 8 0 0.63 12.59 10.06 o 7 8 0 360.41 330.81 10.91 o 8 8 0 31.83 35.18 11.86 o 9 8 0 0.95 3.82 17.31 o 10 8 0 30.45 50.96 31.45 o 11 8 0 54.10 42.99 33.21 o 12 8 0 1.33 17.99 26.66 o 13 8 0 14.50 15.07 28.66 o 14 8 0 18.44 29.02 28.91 o 1 9 0 69.52 65.76 12.71 o 2 9 0 72.41 87.32 12.83 o 3 9 0 301.33 305.72 8.20 o 4 9 0 2145.77 2121.82 24.56 o 5 9 0 118.15 121.71 8.35 o 6 9 0 9.99 11.17 9.93 o 7 9 0 281.34 286.49 27.20 o 8 9 0 45.36 59.66 26.14 o 9 9 0 92.41 118.54 26.82 o 10 9 0 432.00 432.19 29.57 o 11 9 0 20.51 28.90 32.60 o 12 9 0 55.04 42.47 29.85 o 13 9 0 21.56 36.05 28.41 o 0 10 0 395.25 423.19 27.96 o 1 10 0 1802.98 1765.83 41.65 o 2 10 0 541.13 556.36 16.94 o 3 10 0 3343.69 3295.04 49.77 o 4 10 0 0.28 5.90 9.08 o 5 10 0 35.56 63.04 11.84 o 6 10 0 5191.97 5175.83 29.42 o 7 10 0 625.10 614.10 22.54 o 8 10 0 43.14 43.24 18.95 o 9 10 0 108.35 113.57 25.45 o 10 10 0 9.52 8.35 27.12 o 11 10 0 11.41 13.68 24.44 o 12 10 0 24.64 57.66 24.78 o 13 10 0 63.13 76.04 32.17 o 1 11 0 4516.03 4223.84 29.62 o 2 11 0 885.80 941.71 20.37 o 3 11 0 2791.32 2689.55 29.74 o 4 11 0 3363.70 3304.59 40.69 o 5 11 0 1932.03 1967.36 28.44 o 6 11 0 1934.16 1946.17 38.52 o 7 11 0 7.05 15.75 24.42 o 8 11 0 1567.71 1593.45 39.22 o 9 11 0 138.09 158.38 27.49 o 10 11 0 1224.44 1302.30 41.16 o 11 11 0 72.66 78.26 30.57 o 12 11 0 106.04 155.35 32.94 o 0 12 0 24.85 58.08 31.69 o 1 12 0 10469.51 10161.23 59.18 o 2 12 0 1025.00 1046.88 31.23 o 3 12 0 11240.07 10646.68 109.99 o 4 12 0 100.51 113.28 23.97 o 5 12 0 1508.17 1499.63 34.05 o 6 12 0 6904.63 7007.18 61.77 o 7 12 0 12877.06 12530.37 83.59 o 8 12 0 2010.35 2014.42 43.33 o 9 12 0 1560.84 1576.26 40.63 o 10 12 0 737.10 789.46 40.04 o 11 12 0 4061.91 3953.94 60.08 o 1 13 0 1910.29 1865.97 31.78 o 2 13 0 25.52 33.91 19.09 o 3 13 0 2978.40 2783.59 41.53 o 4 13 0 1338.55 1347.87 33.42 o 5 13 0 1483.31 1489.90 49.10 o 6 13 0 489.81 511.57 38.90 o 7 13 0 1534.04 1437.21 48.22 o 8 13 0 15.78 21.33 26.40 o 9 13 0 155.62 154.14 30.38 o 10 13 0 369.71 461.91 35.58 o 0 14 0 395.72 369.31 34.12 o 1 14 0 98.03 127.24 21.42 o 2 14 0 2.74 24.12 20.75 o 3 14 0 61.05 102.80 20.42 o 4 14 0 2.23 12.30 32.49 o 5 14 0 27.84 13.04 36.69 o 6 14 0 1.21 -4.83 35.50 o 7 14 0 72.48 66.00 39.82 o 8 14 0 828.55 823.70 47.54 o 9 14 0 120.50 158.49 42.34 o 1 15 0 0.49 -0.59 22.48 o 2 15 0 674.43 705.13 26.73 o 3 15 0 78.10 113.51 27.83 o 4 15 0 10.19 -18.35 34.14 o 5 15 0 79.95 86.67 34.29 o 6 15 0 1.64 -4.10 39.66 o 7 15 0 155.29 200.50 41.02 o 8 15 0 82.88 58.81 41.15 o 0 16 0 209.24 250.13 35.59 o 1 16 0 1148.25 1149.50 32.35 o 2 16 0 37.09 56.34 29.19 o 3 16 0 278.38 287.38 29.29 o 4 16 0 80.65 78.16 30.25 o 5 16 0 29.19 42.17 36.10 o 6 16 0 2.32 12.21 37.28 o 1 17 0 1.18 12.05 30.30 o 2 17 0 117.51 115.04 31.54 o 3 17 0 49.92 61.12 32.24 o -15 0 1 347.76 347.64 37.91 o -13 0 1 1016.10 925.95 39.58 o -11 0 1 221.11 213.17 30.47 o -9 0 1 264.68 255.98 36.31 o -7 0 1 434.36 400.67 17.87 o -5 0 1 5.05 14.66 8.41 o -3 0 1 3721.42 3639.32 17.12 o 3 0 1 619.84 626.86 11.27 o 5 0 1 159.11 187.75 8.74 o 7 0 1 17.83 46.56 16.10 o 9 0 1 7.43 24.09 15.74 o 11 0 1 712.08 706.41 24.70 o 13 0 1 12.49 8.21 31.07 o 15 0 1 173.82 180.18 36.80 o -16 1 1 101.39 125.33 32.13 o -15 1 1 25.04 42.88 24.04 o -14 1 1 9.87 25.11 23.16 o -13 1 1 216.87 219.90 24.48 o -12 1 1 498.76 475.85 39.80 o -11 1 1 394.83 360.59 23.49 o -10 1 1 244.30 227.24 20.76 o -9 1 1 452.95 463.57 54.01 o -8 1 1 105.36 113.78 12.22 o -7 1 1 24.76 23.71 7.73 o -6 1 1 400.06 450.26 8.42 o -5 1 1 498.60 485.21 6.77 o -4 1 1 1.80 2.72 4.64 o -3 1 1 212.94 201.08 7.82 o -2 1 1 3629.93 3652.43 17.94 o 2 1 1 1558.11 1559.26 10.10 o 3 1 1 995.78 1025.57 11.35 o 4 1 1 2809.77 2813.83 23.61 o 5 1 1 18.33 22.80 7.26 o 6 1 1 495.97 539.77 9.58 o 7 1 1 12.65 19.28 9.28 o 8 1 1 1137.30 1227.19 16.61 o 9 1 1 1.13 7.13 9.88 o 10 1 1 34.28 55.98 12.90 o 11 1 1 557.81 525.70 15.56 o 12 1 1 2.21 6.53 18.28 o 13 1 1 3.97 20.49 20.44 o 14 1 1 3.43 29.23 22.84 o 15 1 1 1.26 21.53 27.99 o 16 1 1 47.99 67.84 30.72 o -16 2 1 98.15 95.72 32.87 o -15 2 1 4.35 30.89 27.77 o -14 2 1 71.74 94.31 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15.55 o -8 3 1 1147.58 1180.74 17.74 o -7 3 1 4.88 6.63 11.00 o -6 3 1 0.00 25.03 13.62 o -5 3 1 5669.56 5471.06 32.84 o -4 3 1 5096.44 4933.19 28.53 o -3 3 1 7595.24 8041.51 71.57 o -2 3 1 4391.28 4233.10 29.31 o -1 3 1 22957.51 22737.85 113.77 o 0 3 1 239.77 244.75 6.81 o 1 3 1 166.31 123.98 6.65 o 2 3 1 3398.16 3335.02 18.01 o 3 3 1 240.35 258.65 5.35 o 4 3 1 273.48 266.10 7.75 o 5 3 1 1226.63 1259.77 12.21 o 6 3 1 120.23 120.03 6.98 o 7 3 1 934.82 1036.91 11.03 o 8 3 1 213.98 195.04 9.00 o 9 3 1 1543.17 1473.93 15.36 o 10 3 1 40.60 59.83 12.64 o 11 3 1 1.84 7.63 12.93 o 12 3 1 405.96 367.94 17.12 o 13 3 1 234.80 230.84 28.58 o 14 3 1 12.73 12.89 25.51 o 15 3 1 49.35 69.08 30.80 o -15 4 1 127.63 100.19 28.29 o -14 4 1 0.12 18.60 28.17 o -13 4 1 14.83 42.73 27.64 o -12 4 1 602.01 573.75 19.63 o -11 4 1 122.28 95.88 16.37 o -10 4 1 17.84 22.30 13.70 o -9 4 1 208.62 178.93 14.40 o -8 4 1 741.56 676.33 17.84 o -7 4 1 3683.22 4028.85 33.95 o -6 4 1 4190.22 4261.86 48.75 o -5 4 1 0.34 5.25 11.89 o -4 4 1 98.11 107.75 5.35 o -3 4 1 2873.15 2666.21 14.75 o -2 4 1 1868.83 2134.77 17.21 o -1 4 1 895.73 782.65 5.64 o 0 4 1 5.17 3.94 5.02 o 1 4 1 885.44 856.02 17.29 o 2 4 1 1388.99 1433.26 9.37 o 3 4 1 2082.12 2370.36 10.82 o 4 4 1 1163.32 1280.80 9.33 o 5 4 1 587.31 597.78 10.03 o 6 4 1 6721.30 6659.33 30.92 o 7 4 1 185.41 149.22 6.63 o 8 4 1 213.41 194.93 7.17 o 9 4 1 703.99 730.16 13.66 o 10 4 1 231.31 235.06 14.24 o 11 4 1 2745.30 2713.19 24.85 o 12 4 1 43.69 44.26 15.82 o 13 4 1 1.52 16.18 21.13 o 14 4 1 235.74 282.63 30.31 o 15 4 1 39.71 77.02 28.25 o -15 5 1 34.65 32.74 28.60 o -14 5 1 977.99 900.04 36.44 o -13 5 1 1107.93 958.64 44.71 o -12 5 1 203.68 197.46 25.72 o -11 5 1 1685.15 1639.67 23.09 o -10 5 1 270.02 293.53 15.03 o -9 5 1 253.64 281.25 15.00 o -8 5 1 900.15 993.72 20.66 o -7 5 1 5239.79 5149.33 38.62 o -6 5 1 811.12 883.86 21.67 o -5 5 1 55.13 27.33 5.09 o -4 5 1 7087.07 7007.09 56.98 o -3 5 1 5286.74 5079.62 40.58 o -2 5 1 494.26 454.89 6.86 o -1 5 1 5577.92 5031.79 42.25 o 0 5 1 6386.81 6461.40 47.63 o 1 5 1 54.79 59.09 7.44 o 2 5 1 1228.87 1121.71 9.85 o 3 5 1 0.32 4.71 5.44 o 4 5 1 569.56 495.23 7.24 o 5 5 1 896.62 976.07 9.31 o 6 5 1 345.55 397.48 8.15 o 7 5 1 23.37 17.88 6.65 o 8 5 1 2101.38 1939.85 34.86 o 9 5 1 930.76 937.25 18.53 o 10 5 1 388.81 349.76 14.78 o 11 5 1 162.11 153.72 16.22 o 12 5 1 747.79 704.48 23.04 o 13 5 1 65.32 82.34 22.63 o 14 5 1 3.32 25.72 25.47 o 15 5 1 414.37 426.66 32.97 o -15 6 1 385.54 354.53 44.84 o -14 6 1 126.87 131.42 27.81 o -13 6 1 27.66 24.44 26.53 o -12 6 1 60.88 46.04 22.15 o -11 6 1 415.80 379.34 19.37 o -10 6 1 937.21 879.74 18.76 o -9 6 1 332.81 352.01 18.17 o -8 6 1 373.63 414.43 17.91 o -7 6 1 1810.24 1899.98 20.77 o -6 6 1 862.47 919.57 23.85 o -5 6 1 10.36 14.42 6.87 o -4 6 1 79.53 99.06 8.14 o -3 6 1 2520.05 2488.26 16.71 o -2 6 1 1147.84 1228.35 11.30 o -1 6 1 31744.61 31144.47 199.78 o 0 6 1 19294.97 21217.84 125.20 o 1 6 1 721.04 853.42 12.11 o 2 6 1 1455.42 1506.39 22.30 o 3 6 1 9138.93 8818.11 32.78 o 4 6 1 92.00 101.08 6.82 o 5 6 1 8678.93 9086.15 60.44 o 6 6 1 347.87 307.55 7.89 o 7 6 1 249.21 304.49 9.30 o 8 6 1 76.66 79.81 5.21 o 9 6 1 668.79 723.86 16.80 o 10 6 1 143.90 135.55 18.66 o 11 6 1 1031.16 972.19 23.27 o 12 6 1 12.44 4.60 18.10 o 13 6 1 182.65 163.35 23.93 o 14 6 1 38.82 16.23 23.61 o 15 6 1 48.35 85.72 38.12 o -14 7 1 490.20 462.92 43.05 o -13 7 1 41.12 87.97 29.78 o -12 7 1 1.76 5.52 20.33 o -11 7 1 8.99 8.19 19.74 o -10 7 1 3332.13 3252.36 37.43 o -9 7 1 10.49 15.89 13.99 o -8 7 1 2326.36 2400.15 22.92 o -7 7 1 2.20 6.64 10.85 o -6 7 1 1655.17 1677.54 26.90 o -5 7 1 9267.39 9221.94 112.73 o -4 7 1 2070.36 2098.19 20.46 o -3 7 1 1031.67 959.58 12.14 o -2 7 1 301.40 259.60 5.90 o -1 7 1 1167.83 1323.34 14.60 o 0 7 1 1.30 6.85 5.85 o 1 7 1 2265.37 2023.31 16.05 o 2 7 1 463.37 531.95 14.18 o 3 7 1 64.80 53.31 9.11 o 4 7 1 387.17 422.63 7.93 o 5 7 1 2708.24 2610.51 44.10 o 6 7 1 6.34 3.71 5.78 o 7 7 1 676.72 635.18 11.44 o 8 7 1 244.83 260.52 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