#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/18/2221808.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_2221808_Fobs loop_ _publ_author_name 'Khan, Islam Ullah' 'Mustafa, Ghulam' 'Arshad, Muhammad Nadeem' 'Shafiq, Muhammad' 'Sharif, Shahzad' _publ_section_title ; 4-(4-Bromobenzenesulfonamido)benzoic acid ; _journal_coeditor_code SJ2609 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1073 _journal_volume 65 _journal_year 2009 _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 91.730 _cell_angle_gamma 90.000 _cell_length_a 5.1344 _cell_length_b 13.1713 _cell_length_c 20.0224 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file sj2609Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MGM2_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 222.51 _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 0 878.06 1066.50 22.13 o 2 0 0 2541.93 2447.66 45.13 o 3 0 0 1262.03 1391.78 39.12 o 4 0 0 673.01 705.95 37.26 o 5 0 0 18.37 -10.59 27.48 o 6 0 0 113.93 72.65 45.66 o 1 1 0 18420.85 20437.71 243.55 o 2 1 0 3002.43 3321.85 46.19 o 3 1 0 2363.24 2514.61 45.54 o 4 1 0 34.06 47.83 13.51 o 5 1 0 50.74 62.62 21.18 o 6 1 0 0.69 39.32 28.26 o 0 2 0 3213.98 3191.11 73.15 o 1 2 0 459.21 501.09 7.85 o 2 2 0 865.39 1053.75 18.97 o 3 2 0 1247.89 1378.26 25.88 o 4 2 0 3.52 14.53 15.54 o 5 2 0 163.11 142.38 22.31 o 6 2 0 195.19 273.24 34.48 o 1 3 0 771.84 730.23 11.28 o 2 3 0 3349.99 3577.64 50.98 o 3 3 0 551.24 517.32 14.67 o 4 3 0 39.59 35.72 13.96 o 5 3 0 791.53 899.12 37.06 o 6 3 0 2.18 -21.51 32.68 o 0 4 0 2362.24 2713.27 62.97 o 1 4 0 5730.77 5463.55 71.62 o 2 4 0 1860.70 1834.48 29.43 o 3 4 0 439.78 430.78 13.20 o 4 4 0 33.95 15.69 9.81 o 5 4 0 114.17 137.88 26.84 o 6 4 0 18.20 49.69 30.82 o 1 5 0 198.89 186.03 7.41 o 2 5 0 130.14 154.41 9.77 o 3 5 0 25.04 25.45 7.86 o 4 5 0 574.77 508.39 18.60 o 5 5 0 82.11 110.08 25.33 o 6 5 0 12.75 -1.26 29.80 o 0 6 0 3565.76 3537.46 82.41 o 1 6 0 4041.31 3791.61 62.88 o 2 6 0 243.98 268.66 10.43 o 3 6 0 102.27 108.44 10.54 o 4 6 0 1.12 24.23 16.97 o 5 6 0 97.25 82.02 37.59 o 6 6 0 51.14 46.78 27.92 o 1 7 0 89.51 135.36 9.85 o 2 7 0 1588.02 1488.65 32.87 o 3 7 0 318.05 295.41 16.16 o 4 7 0 762.35 816.66 41.29 o 5 7 0 4.73 10.21 31.43 o 6 7 0 26.93 51.41 39.43 o 0 8 0 1169.14 1279.14 65.54 o 1 8 0 197.03 231.23 11.02 o 2 8 0 404.80 420.00 12.87 o 3 8 0 41.51 48.15 14.16 o 4 8 0 30.28 38.04 21.04 o 5 8 0 106.77 131.99 110.39 o 6 8 0 64.41 84.88 51.30 o 1 9 0 2.49 -4.39 10.13 o 2 9 0 1677.87 1690.69 33.69 o 3 9 0 203.54 199.34 24.36 o 4 9 0 452.13 513.40 66.18 o 5 9 0 62.45 24.41 38.56 o 0 10 0 8538.87 8111.22 214.52 o 1 10 0 799.92 813.79 28.84 o 2 10 0 1764.21 1727.14 41.11 o 3 10 0 18.32 23.50 19.23 o 4 10 0 171.17 122.28 67.50 o 5 10 0 0.06 -21.03 38.79 o 1 11 0 2407.55 2382.49 50.68 o 2 11 0 21.47 21.46 14.20 o 3 11 0 862.93 902.65 38.24 o 4 11 0 33.15 31.60 28.34 o 5 11 0 42.09 64.49 41.83 o 0 12 0 1845.37 1773.68 128.45 o 1 12 0 431.63 449.76 21.17 o 2 12 0 70.95 78.96 17.90 o 3 12 0 32.23 44.03 23.98 o 4 12 0 1.14 23.55 30.58 o 1 13 0 13.25 11.68 30.12 o 2 13 0 14.99 37.11 30.84 o 3 13 0 366.41 440.82 45.81 o 4 13 0 1.06 -28.92 30.97 o 0 14 0 403.76 360.25 61.81 o 1 14 0 314.10 354.68 24.29 o 2 14 0 25.37 29.52 17.58 o 3 14 0 51.61 65.40 42.91 o 4 14 0 34.85 51.38 36.38 o 1 15 0 2.65 58.70 43.16 o 2 15 0 27.01 13.07 28.97 o 3 15 0 151.20 166.26 31.44 o 0 16 0 201.83 188.18 71.46 o 1 16 0 132.25 240.14 54.37 o 2 16 0 9.45 -22.48 30.66 o 1 17 0 44.71 4.16 49.14 o -6 1 1 0.27 7.04 36.26 o -5 1 1 0.60 -16.17 19.96 o -4 1 1 252.26 250.69 14.48 o -3 1 1 173.94 163.24 10.95 o -2 1 1 336.69 344.61 8.97 o -1 1 1 22596.97 23867.11 295.94 o 1 1 1 2057.09 2318.00 28.90 o 2 1 1 8918.07 9303.50 122.37 o 3 1 1 338.71 348.82 15.00 o 4 1 1 1783.39 1840.10 40.32 o 5 1 1 277.49 291.17 24.40 o 6 1 1 1.76 54.52 32.24 o -6 2 1 36.15 55.61 31.23 o -5 2 1 233.01 296.75 24.56 o -4 2 1 283.30 270.39 19.21 o -3 2 1 2969.59 2884.02 56.14 o -2 2 1 1860.71 1825.19 29.59 o -1 2 1 5142.92 5605.55 67.85 o 0 2 1 925.80 1010.22 19.19 o 1 2 1 58.37 27.64 3.14 o 2 2 1 458.23 467.62 10.00 o 3 2 1 411.20 396.46 12.56 o 4 2 1 665.50 721.16 24.17 o 5 2 1 56.79 70.00 20.96 o 6 2 1 0.65 3.23 38.06 o -6 3 1 101.63 85.96 32.83 o -5 3 1 150.29 133.09 24.65 o -4 3 1 1922.39 1984.39 38.13 o -3 3 1 810.72 844.12 21.45 o -2 3 1 628.99 637.66 14.05 o -1 3 1 9.58 -3.02 3.02 o 0 3 1 1184.69 1249.36 23.52 o 1 3 1 894.23 890.87 14.43 o 2 3 1 92.44 85.96 6.59 o 3 3 1 566.36 517.01 13.81 o 4 3 1 178.02 153.21 21.61 o 5 3 1 2.84 -21.91 21.91 o 6 3 1 32.65 25.84 31.91 o -6 4 1 11.50 4.85 31.70 o -5 4 1 154.64 105.48 26.02 o -4 4 1 665.92 745.89 21.85 o -3 4 1 1259.93 1217.11 23.71 o -2 4 1 2406.00 2395.70 42.07 o -1 4 1 2304.38 2256.44 38.11 o 0 4 1 14.37 49.24 8.17 o 1 4 1 348.10 297.08 10.70 o 2 4 1 125.29 154.70 7.71 o 3 4 1 700.83 775.60 18.81 o 4 4 1 96.60 73.31 16.58 o 5 4 1 275.85 319.70 39.40 o 6 4 1 1.53 25.37 32.71 o -6 5 1 38.09 21.41 35.66 o -5 5 1 813.07 801.29 38.27 o -4 5 1 420.07 431.72 17.25 o -3 5 1 356.18 362.79 13.16 o -2 5 1 544.87 487.17 12.44 o -1 5 1 13365.25 14199.80 212.10 o 0 5 1 4458.11 4145.90 72.06 o 1 5 1 4934.51 4692.69 71.86 o 2 5 1 4045.87 4046.07 67.41 o 3 5 1 3015.67 3063.46 46.15 o 4 5 1 11.70 -7.75 11.22 o 5 5 1 226.03 312.32 49.59 o 6 5 1 2.23 13.68 30.51 o -6 6 1 113.24 82.35 42.43 o -5 6 1 264.34 273.56 37.42 o -4 6 1 217.82 196.27 19.53 o -3 6 1 402.53 404.97 15.45 o -2 6 1 1659.87 1782.88 31.27 o -1 6 1 1052.91 1280.23 34.70 o 0 6 1 1132.15 1368.37 43.66 o 1 6 1 1228.81 1245.14 25.78 o 2 6 1 958.01 1146.79 21.44 o 3 6 1 343.14 344.23 15.03 o 4 6 1 95.65 84.37 15.50 o 5 6 1 35.31 14.81 23.07 o 6 6 1 110.73 82.92 30.46 o -6 7 1 30.66 36.21 42.12 o -5 7 1 0.22 -43.06 43.06 o -4 7 1 68.08 145.79 22.84 o -3 7 1 246.75 298.47 24.68 o -2 7 1 703.50 771.35 17.11 o -1 7 1 264.22 399.36 28.30 o 0 7 1 611.99 564.92 28.41 o 1 7 1 857.51 963.64 25.69 o 2 7 1 124.53 148.50 11.13 o 3 7 1 95.19 99.64 13.76 o 4 7 1 311.30 323.43 32.22 o 5 7 1 17.46 37.95 31.66 o 6 7 1 0.48 4.37 38.48 o -6 8 1 3.65 35.30 84.79 o -5 8 1 441.51 388.13 49.97 o -4 8 1 12.49 18.58 20.41 o -3 8 1 1287.52 1226.89 30.90 o -2 8 1 494.02 494.87 13.62 o -1 8 1 680.61 714.66 16.94 o 0 8 1 3680.13 3794.05 67.45 o 1 8 1 937.26 883.83 19.49 o 2 8 1 603.99 617.63 15.86 o 3 8 1 35.94 11.85 13.44 o 4 8 1 624.89 784.10 40.26 o 5 8 1 2.33 -5.52 55.67 o 6 8 1 29.98 -21.81 47.91 o -5 9 1 0.56 1.61 39.15 o -4 9 1 77.80 44.86 25.32 o -3 9 1 21.84 31.05 16.71 o -2 9 1 3.75 -4.21 10.04 o -1 9 1 2560.19 2424.79 43.03 o 0 9 1 1447.37 1454.47 41.21 o 1 9 1 1630.83 1563.88 49.95 o 2 9 1 1175.60 1092.34 22.67 o 3 9 1 6.74 -17.89 18.29 o 4 9 1 572.49 543.34 36.19 o 5 9 1 119.44 90.70 68.95 o -5 10 1 3.94 43.97 40.48 o -4 10 1 0.05 -16.64 32.06 o -3 10 1 173.08 155.47 21.93 o -2 10 1 45.76 38.04 13.50 o -1 10 1 637.57 624.24 19.90 o 0 10 1 2424.14 2395.62 62.51 o 1 10 1 1340.57 1217.76 32.31 o 2 10 1 7.40 -10.50 13.08 o 3 10 1 2.00 -5.06 19.05 o 4 10 1 15.99 6.28 40.22 o 5 10 1 55.59 48.51 40.16 o -5 11 1 31.36 16.56 41.81 o -4 11 1 21.42 4.24 33.27 o -3 11 1 97.80 63.38 21.52 o -2 11 1 14.37 4.20 13.88 o -1 11 1 550.24 572.07 44.32 o 0 11 1 1522.42 1472.74 43.52 o 1 11 1 306.54 337.04 15.86 o 2 11 1 426.21 458.42 20.93 o 3 11 1 44.14 66.32 22.18 o 4 11 1 0.34 -25.44 26.97 o 5 11 1 1.67 11.16 41.88 o -4 12 1 243.99 204.89 40.52 o -3 12 1 135.60 163.30 24.85 o -2 12 1 312.75 340.65 25.02 o -1 12 1 1103.99 1026.14 38.89 o 0 12 1 655.41 683.76 28.08 o 1 12 1 105.43 124.60 15.25 o 2 12 1 53.58 33.17 16.18 o 3 12 1 92.14 74.81 24.16 o 4 12 1 4.96 -20.55 30.11 o -4 13 1 7.90 6.96 37.04 o -3 13 1 1.82 -24.39 24.39 o -2 13 1 313.66 327.21 26.32 o -1 13 1 84.51 72.07 22.06 o 0 13 1 12.56 25.52 15.57 o 1 13 1 12.08 11.05 12.33 o 2 13 1 4.61 -15.75 21.55 o 3 13 1 2.08 -19.39 24.51 o 4 13 1 69.61 92.35 35.23 o -4 14 1 100.77 125.92 67.79 o -3 14 1 3.53 -11.85 26.55 o -2 14 1 95.85 101.55 29.72 o -1 14 1 530.36 643.80 43.97 o 0 14 1 2.67 -15.82 37.44 o 1 14 1 118.91 130.84 21.74 o 2 14 1 114.77 178.70 24.55 o 3 14 1 22.09 69.29 40.21 o 4 14 1 0.62 34.65 36.27 o -3 15 1 9.63 27.05 28.55 o -2 15 1 28.06 66.49 32.29 o -1 15 1 224.63 293.73 37.15 o 0 15 1 235.45 331.23 50.62 o 1 15 1 363.87 445.75 87.76 o 2 15 1 119.99 141.18 31.27 o 3 15 1 71.51 64.89 29.71 o -2 16 1 118.43 145.67 34.46 o -1 16 1 5.36 -26.03 43.80 o 0 16 1 33.61 68.01 47.86 o 1 16 1 14.29 53.53 45.84 o 2 16 1 91.72 61.54 59.11 o -1 17 1 11.77 -25.27 49.86 o 0 17 1 48.82 18.07 49.96 o 1 17 1 37.25 95.16 52.45 o -6 0 2 14.48 -22.23 44.24 o -5 0 2 62.31 73.65 48.82 o -4 0 2 15.12 5.95 21.78 o -3 0 2 3061.57 3462.58 100.00 o -2 0 2 1956.29 2131.22 48.48 o -1 0 2 8201.74 8261.34 153.60 o 1 0 2 20247.25 21288.51 479.86 o 2 0 2 4473.87 4904.15 103.35 o 3 0 2 2854.09 2847.51 84.48 o 4 0 2 562.95 572.10 34.36 o 5 0 2 44.88 47.98 27.80 o 6 0 2 94.30 100.24 46.28 o -6 1 2 5.51 -25.63 31.33 o -5 1 2 69.81 66.75 21.41 o -4 1 2 272.69 295.96 15.81 o -3 1 2 439.62 451.22 16.81 o -2 1 2 3232.24 3274.57 50.11 o -1 1 2 5460.09 5956.24 78.50 o 0 1 2 440.77 452.31 11.37 o 1 1 2 2413.38 2588.33 34.96 o 2 1 2 41.85 37.56 5.15 o 3 1 2 2.05 -11.06 11.41 o 4 1 2 380.86 390.58 30.24 o 5 1 2 12.49 8.24 20.42 o 6 1 2 13.26 34.04 31.17 o -6 2 2 27.67 41.35 31.31 o -5 2 2 10.37 10.57 20.24 o -4 2 2 16.64 -0.62 15.61 o -3 2 2 1549.02 1686.68 40.28 o -2 2 2 31.61 33.50 6.59 o -1 2 2 5030.59 4945.62 65.24 o 0 2 2 3723.96 4156.56 60.03 o 1 2 2 4992.56 5021.06 56.95 o 2 2 2 449.05 499.26 14.74 o 3 2 2 255.64 243.95 14.18 o 4 2 2 382.87 395.64 21.65 o 5 2 2 438.15 454.14 26.59 o 6 2 2 6.95 5.56 31.81 o -6 3 2 1.14 17.99 30.47 o -5 3 2 1.26 -21.70 21.70 o -4 3 2 175.50 167.62 15.08 o -3 3 2 750.89 749.71 19.40 o -2 3 2 6745.41 6758.18 98.65 o -1 3 2 15770.14 16426.74 203.95 o 0 3 2 1262.19 1132.87 21.87 o 1 3 2 3472.20 3269.82 42.63 o 2 3 2 22.90 19.83 5.23 o 3 3 2 237.82 224.95 10.74 o 4 3 2 1725.14 1652.48 42.65 o 5 3 2 133.50 98.93 23.66 o 6 3 2 62.46 41.85 31.90 o -6 4 2 322.83 383.99 36.31 o -5 4 2 786.90 743.76 34.04 o -4 4 2 1915.57 1831.07 37.96 o -3 4 2 6.67 -8.49 8.49 o -2 4 2 211.38 200.32 10.37 o -1 4 2 1027.58 1018.36 18.02 o 0 4 2 19817.21 20964.18 352.99 o 1 4 2 1131.69 1169.59 20.47 o 2 4 2 9344.02 9301.31 121.66 o 3 4 2 496.19 503.47 13.82 o 4 4 2 101.75 132.36 17.54 o 5 4 2 14.95 21.60 25.34 o 6 4 2 108.85 121.13 33.75 o -6 5 2 45.79 21.98 29.19 o -5 5 2 47.52 36.11 23.61 o -4 5 2 677.00 598.21 21.38 o -3 5 2 752.99 810.47 27.72 o -2 5 2 149.18 164.14 9.67 o -1 5 2 286.12 255.26 9.65 o 0 5 2 236.42 327.90 30.65 o 1 5 2 1378.83 1536.44 26.12 o 2 5 2 960.24 995.79 21.33 o 3 5 2 68.18 75.24 12.22 o 4 5 2 397.94 406.01 21.50 o 5 5 2 200.84 178.74 30.99 o 6 5 2 9.36 -30.51 30.51 o -6 6 2 132.79 187.48 66.99 o -5 6 2 82.93 103.62 33.94 o -4 6 2 497.01 513.84 25.49 o -3 6 2 22.49 25.04 10.01 o -2 6 2 34.59 61.32 11.39 o -1 6 2 6.63 43.82 12.95 o 0 6 2 6258.88 6007.64 112.17 o 1 6 2 2132.95 2075.88 34.30 o 2 6 2 3094.81 2760.44 43.26 o 3 6 2 293.37 325.48 13.30 o 4 6 2 32.18 27.23 15.79 o 5 6 2 70.62 115.01 25.14 o 6 6 2 67.61 4.77 29.43 o -6 7 2 70.13 45.60 41.15 o -5 7 2 101.50 109.79 45.27 o -4 7 2 58.21 39.00 19.80 o -3 7 2 1844.99 1914.38 38.50 o -2 7 2 1188.91 1170.44 23.16 o -1 7 2 3916.34 3899.46 64.86 o 0 7 2 1906.87 1889.69 42.80 o 1 7 2 2050.83 2016.89 33.89 o 2 7 2 415.00 460.89 14.62 o 3 7 2 1148.29 1150.38 29.98 o 4 7 2 94.18 150.51 41.92 o 5 7 2 328.44 330.57 38.35 o 6 7 2 1.92 13.97 45.68 o -6 8 2 3.03 -43.87 43.87 o -5 8 2 23.97 42.70 32.57 o -4 8 2 26.16 24.13 20.92 o -3 8 2 8.25 34.23 15.83 o -2 8 2 13.90 33.94 9.84 o -1 8 2 180.34 185.41 11.66 o 0 8 2 95.33 124.92 14.51 o 1 8 2 283.16 315.27 14.11 o 2 8 2 577.42 631.83 15.96 o 3 8 2 124.26 100.54 16.17 o 4 8 2 0.96 6.12 23.86 o 5 8 2 67.71 54.64 41.35 o 6 8 2 23.27 59.46 48.58 o -5 9 2 71.83 16.00 38.96 o -4 9 2 8.45 7.10 24.63 o -3 9 2 631.82 650.84 26.73 o -2 9 2 13.14 -1.74 10.03 o -1 9 2 2277.15 2269.90 44.02 o 0 9 2 412.51 454.38 21.21 o 1 9 2 9.82 -8.03 8.03 o 2 9 2 38.01 46.95 9.74 o 3 9 2 416.48 448.61 26.75 o 4 9 2 218.27 207.41 29.35 o 5 9 2 47.10 -25.09 48.96 o -5 10 2 79.57 67.71 41.39 o -4 10 2 19.52 1.59 35.70 o -3 10 2 12.81 -3.30 19.22 o -2 10 2 18.62 15.22 12.58 o -1 10 2 232.96 195.73 18.70 o 0 10 2 1041.33 1008.25 54.12 o 1 10 2 2411.09 2289.89 48.91 o 2 10 2 984.13 1059.68 30.46 o 3 10 2 376.80 434.64 26.64 o 4 10 2 37.69 31.94 27.45 o 5 10 2 4.95 -16.87 38.43 o -5 11 2 5.87 5.00 68.87 o -4 11 2 79.56 75.49 34.56 o -3 11 2 25.04 -4.67 20.35 o -2 11 2 1199.52 1095.54 34.38 o -1 11 2 5.52 -7.23 17.98 o 0 11 2 201.79 196.29 19.34 o 1 11 2 739.11 707.38 25.03 o 2 11 2 253.34 239.09 17.30 o 3 11 2 212.47 220.04 24.39 o 4 11 2 414.40 384.49 49.45 o 5 11 2 45.11 90.27 60.54 o -4 12 2 0.32 42.09 35.28 o -3 12 2 5.06 20.96 23.30 o -2 12 2 34.49 19.53 16.00 o -1 12 2 4.34 -15.19 19.35 o 0 12 2 1.53 31.85 21.20 o 1 12 2 762.88 766.25 23.92 o 2 12 2 6.83 41.43 17.36 o 3 12 2 6.88 3.89 22.83 o 4 12 2 19.36 22.41 29.74 o -4 13 2 100.73 104.09 41.20 o -3 13 2 8.03 20.14 24.86 o -2 13 2 1033.92 1126.06 52.09 o -1 13 2 122.36 125.80 24.17 o 0 13 2 846.08 834.84 33.45 o 1 13 2 182.55 189.87 27.01 o 2 13 2 96.92 114.64 28.02 o 3 13 2 0.94 21.18 25.19 o 4 13 2 264.03 333.21 54.24 o -4 14 2 58.79 107.66 47.56 o -3 14 2 14.77 37.45 26.87 o -2 14 2 0.69 -9.23 29.73 o -1 14 2 103.46 106.88 27.62 o 0 14 2 255.44 293.37 22.43 o 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