#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215594.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_2215594_Fobs loop_ _publ_author_name 'Siddiqui, Waseeq Ahmad' 'Ahmad, Saeed' 'Siddiqui, Hamid Latif' 'Tariq, Muhammad Ilyas' 'Parvez, Masood' _publ_section_title ; o-Sulfamoylbenzoic acid ; _journal_coeditor_code LH2510 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4117 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.450 _cell_angle_gamma 90.000 _cell_length_a 12.2000 _cell_length_b 15.8240 _cell_length_c 9.0120 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file lh2510Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.72 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 3714.80 3494.23 57.01 o 6 0 0 1375.69 1707.39 29.87 o 8 0 0 201.21 262.46 7.79 o 10 0 0 2365.61 2124.62 51.14 o 12 0 0 1548.64 1609.23 44.46 o 14 0 0 527.93 621.40 32.43 o 5 1 0 1965.08 1854.92 22.03 o 7 1 0 38.19 49.23 2.88 o 9 1 0 2743.85 2800.67 76.54 o 11 1 0 1523.00 1506.14 28.43 o 13 1 0 287.41 261.83 11.98 o 15 1 0 107.34 98.91 17.06 o 2 2 0 93.18 102.75 2.77 o 4 2 0 1611.66 1565.67 19.52 o 6 2 0 786.62 807.20 10.66 o 8 2 0 152.72 133.53 5.29 o 10 2 0 395.22 387.95 9.33 o 12 2 0 33.66 31.68 4.99 o 14 2 0 398.59 449.97 20.21 o 1 3 0 107.01 149.04 3.09 o 3 3 0 215.20 221.97 4.12 o 5 3 0 1459.28 1518.42 31.88 o 7 3 0 213.03 248.14 5.08 o 9 3 0 31.15 30.75 3.28 o 11 3 0 163.30 139.88 6.86 o 13 3 0 1.20 -1.64 4.85 o 15 3 0 1.28 -12.47 8.32 o 0 4 0 5478.03 5028.63 82.19 o 2 4 0 4455.16 4511.35 62.95 o 4 4 0 192.15 219.76 4.63 o 6 4 0 364.89 364.20 6.41 o 8 4 0 3684.58 3635.77 43.02 o 10 4 0 257.50 248.48 18.83 o 12 4 0 904.03 885.25 21.01 o 14 4 0 341.11 360.09 17.93 o 1 5 0 188.50 218.73 4.03 o 3 5 0 14361.25 14261.56 512.69 o 5 5 0 291.30 223.45 10.03 o 7 5 0 40.83 28.35 3.03 o 9 5 0 1380.93 1392.40 20.96 o 11 5 0 1503.73 1505.06 25.56 o 13 5 0 3.53 8.61 7.61 o 15 5 0 19.21 16.21 12.79 o 0 6 0 6937.15 6057.77 100.85 o 2 6 0 3178.98 3649.88 109.29 o 4 6 0 359.40 342.46 5.97 o 6 6 0 2955.99 2833.41 36.29 o 8 6 0 15414.01 14338.76 242.90 o 10 6 0 1847.49 1905.09 35.92 o 12 6 0 1156.36 1196.54 31.77 o 14 6 0 342.48 297.99 18.46 o 1 7 0 44.14 43.55 4.59 o 3 7 0 1561.28 1477.76 21.37 o 5 7 0 1460.15 1368.10 19.51 o 7 7 0 322.46 329.97 6.82 o 9 7 0 987.43 972.38 18.18 o 11 7 0 927.45 999.77 22.27 o 13 7 0 89.26 93.49 10.76 o 0 8 0 5.15 5.02 1.94 o 2 8 0 7497.41 8062.94 166.68 o 4 8 0 225.78 237.06 6.42 o 6 8 0 630.47 726.87 11.46 o 8 8 0 3326.86 3314.18 47.13 o 10 8 0 1115.37 1094.68 25.63 o 12 8 0 17.12 3.79 12.82 o 14 8 0 305.52 280.77 17.95 o 1 9 0 62.84 59.46 3.86 o 3 9 0 420.35 452.39 7.58 o 5 9 0 423.57 503.31 12.44 o 7 9 0 58.26 61.22 1.89 o 9 9 0 204.81 201.78 10.34 o 11 9 0 574.23 535.23 19.31 o 13 9 0 32.93 15.02 11.58 o 0 10 0 121.79 121.37 4.58 o 2 10 0 754.04 806.80 12.07 o 4 10 0 39.95 56.16 3.86 o 6 10 0 1190.96 1168.85 18.04 o 8 10 0 3061.53 2986.28 57.68 o 10 10 0 0.90 -3.99 6.26 o 12 10 0 756.53 730.15 27.07 o 1 11 0 0.12 0.40 1.83 o 3 11 0 3368.89 3502.55 43.84 o 5 11 0 2202.89 2021.61 29.29 o 7 11 0 85.30 136.67 10.81 o 9 11 0 503.04 483.67 17.21 o 11 11 0 1231.47 1233.74 35.32 o 13 11 0 571.95 580.71 31.17 o 0 12 0 1856.18 1831.32 49.66 o 2 12 0 2267.26 2208.87 29.62 o 4 12 0 28.97 22.90 2.44 o 6 12 0 1611.74 1796.27 24.55 o 8 12 0 1563.58 1765.04 39.20 o 10 12 0 99.79 96.74 28.10 o 12 12 0 810.25 851.87 37.97 o 1 13 0 969.74 967.61 29.26 o 3 13 0 589.79 615.18 10.54 o 5 13 0 229.13 272.94 27.46 o 7 13 0 347.06 375.67 23.07 o 9 13 0 72.54 68.07 12.05 o 11 13 0 57.71 40.10 12.87 o 0 14 0 14977.67 14848.99 356.91 o 2 14 0 127.24 113.10 6.13 o 4 14 0 47.57 37.59 3.52 o 6 14 0 1190.33 1032.43 21.45 o 8 14 0 1128.07 1011.78 34.31 o 10 14 0 606.45 652.95 31.46 o 1 15 0 5.17 3.52 3.33 o 3 15 0 723.02 727.94 18.80 o 5 15 0 119.60 105.95 12.50 o 7 15 0 138.28 129.44 13.84 o 9 15 0 126.41 100.57 15.23 o 0 16 0 1751.95 1763.65 54.37 o 2 16 0 824.81 820.29 19.99 o 4 16 0 269.44 317.04 24.61 o 6 16 0 793.77 792.92 22.47 o 8 16 0 0.28 -7.16 11.62 o 1 17 0 88.32 78.30 15.58 o 3 17 0 1499.26 1609.51 48.88 o 5 17 0 2214.90 2271.75 52.27 o 7 17 0 243.35 253.77 43.27 o 0 18 0 364.47 393.63 32.55 o 2 18 0 846.45 859.39 29.70 o 4 18 0 172.38 165.70 23.25 o 6 18 0 683.73 648.55 29.08 o 1 19 0 99.68 98.63 13.43 o 3 19 0 63.37 88.40 12.67 o 5 19 0 29.36 3.10 6.36 o 0 20 0 30.14 34.29 15.81 o 2 20 0 163.47 172.61 15.23 o -15 1 1 4.90 -3.61 7.99 o -13 1 1 706.87 653.81 16.98 o -11 1 1 1042.44 995.98 24.35 o -9 1 1 845.16 849.67 23.89 o -7 1 1 4459.42 4626.68 54.17 o -5 1 1 820.41 720.58 10.99 o -3 1 1 171.58 136.17 3.95 o 3 1 1 7124.19 6402.17 70.75 o 5 1 1 10843.85 11157.30 129.63 o 7 1 1 444.72 422.30 8.02 o 9 1 1 1076.45 977.07 16.51 o 11 1 1 1484.05 1350.92 39.90 o 13 1 1 1.90 -4.22 6.69 o 15 1 1 158.01 147.74 12.93 o -14 2 1 587.11 570.50 50.39 o -12 2 1 2259.45 2191.60 36.28 o -10 2 1 714.80 742.78 13.93 o -8 2 1 109.53 79.21 5.17 o -6 2 1 2445.41 2368.56 31.70 o -4 2 1 955.63 980.70 13.89 o -2 2 1 5839.93 5873.76 85.00 o 2 2 1 2094.18 2118.00 25.09 o 4 2 1 1121.50 987.13 12.71 o 6 2 1 160.67 122.97 3.57 o 8 2 1 5472.13 5572.44 69.95 o 10 2 1 3477.56 3509.65 142.45 o 12 2 1 671.83 675.04 18.34 o 14 2 1 480.81 453.04 19.55 o -15 3 1 177.25 140.49 12.99 o -13 3 1 178.64 170.30 10.27 o -11 3 1 2651.26 2740.50 41.70 o -9 3 1 2689.30 2686.66 37.11 o -7 3 1 820.11 769.54 11.25 o -5 3 1 2548.70 2968.66 35.14 o -3 3 1 8114.88 7429.72 86.65 o -1 3 1 559.99 533.53 8.24 o 1 3 1 8716.19 8325.65 135.30 o 3 3 1 7400.02 6679.93 100.31 o 5 3 1 5719.90 5736.61 76.63 o 7 3 1 2482.78 2530.00 55.88 o 9 3 1 2854.04 2815.14 41.13 o 11 3 1 498.34 486.07 12.02 o 13 3 1 1562.12 1513.14 43.91 o 15 3 1 411.09 450.28 21.64 o -14 4 1 387.10 396.11 30.48 o -12 4 1 222.96 229.74 15.17 o -10 4 1 112.73 101.53 4.28 o -8 4 1 9.11 2.67 2.32 o -6 4 1 1918.05 1859.06 24.99 o -4 4 1 765.99 814.80 15.14 o -2 4 1 8841.10 8550.21 106.64 o 2 4 1 205.17 177.50 3.07 o 4 4 1 1617.82 1531.61 19.49 o 6 4 1 397.14 435.75 6.73 o 8 4 1 1394.30 1379.88 32.28 o 10 4 1 517.20 518.36 11.07 o 12 4 1 742.32 851.88 46.20 o 14 4 1 369.00 368.90 20.54 o -15 5 1 80.33 52.02 20.57 o -13 5 1 298.80 300.14 14.75 o -11 5 1 0.07 4.49 4.02 o -9 5 1 152.64 161.98 5.74 o -7 5 1 638.93 618.38 11.01 o -5 5 1 1524.44 1610.21 21.88 o -3 5 1 54.21 36.07 2.22 o -1 5 1 1235.25 1178.16 19.06 o 1 5 1 1176.31 1148.07 17.34 o 5 5 1 3061.57 3110.80 45.63 o 7 5 1 805.36 838.96 12.33 o 9 5 1 8.14 2.50 2.33 o 11 5 1 501.70 443.48 15.72 o 13 5 1 26.71 8.86 6.97 o -14 6 1 43.22 35.07 9.56 o -12 6 1 564.03 583.51 19.77 o -10 6 1 4886.44 4923.18 74.16 o -8 6 1 2057.07 2061.99 30.84 o -6 6 1 1.49 4.19 3.75 o -4 6 1 79.55 98.50 3.55 o -2 6 1 3712.18 4044.50 48.75 o 0 6 1 1344.59 1344.49 16.77 o 2 6 1 5480.05 5426.07 75.35 o 4 6 1 197.84 186.43 5.52 o 6 6 1 357.84 299.35 7.94 o 8 6 1 7455.60 7189.50 111.97 o 10 6 1 332.70 312.80 10.72 o 12 6 1 27.61 38.72 7.40 o 14 6 1 78.42 84.60 13.69 o -13 7 1 18.14 6.64 9.56 o -11 7 1 117.12 97.91 8.55 o -9 7 1 2137.94 2148.09 35.52 o -7 7 1 499.39 503.77 9.95 o -5 7 1 7061.93 7419.88 89.53 o -1 7 1 641.75 646.62 9.09 o 1 7 1 6754.19 7064.28 119.40 o 3 7 1 853.36 1016.93 14.40 o 5 7 1 186.85 178.37 10.32 o 7 7 1 1066.27 1074.06 22.02 o 9 7 1 379.81 424.85 36.47 o 11 7 1 1230.62 1210.51 60.27 o 13 7 1 583.93 631.26 83.17 o -14 8 1 1057.31 1082.16 39.24 o -12 8 1 1474.33 1598.57 70.44 o -10 8 1 2072.51 2042.57 43.89 o -8 8 1 3589.24 3468.44 57.99 o -6 8 1 1710.71 1813.27 26.01 o -4 8 1 78.24 72.53 3.86 o -2 8 1 144.39 87.76 7.70 o 0 8 1 1479.37 1262.10 16.32 o 2 8 1 153.07 152.75 3.86 o 4 8 1 659.73 653.75 12.61 o 6 8 1 2648.38 2652.66 95.52 o 8 8 1 4005.40 3932.01 76.87 o 10 8 1 1005.47 1047.86 38.33 o 12 8 1 620.48 611.39 23.08 o 14 8 1 308.76 249.42 24.95 o -13 9 1 61.46 59.55 10.60 o -11 9 1 986.30 1022.89 27.67 o -9 9 1 988.15 986.74 20.34 o -7 9 1 91.82 89.44 5.55 o -5 9 1 4311.37 3921.08 56.40 o -3 9 1 3776.12 3614.06 47.87 o -1 9 1 12.34 10.81 2.93 o 1 9 1 675.81 599.52 9.58 o 3 9 1 7.68 5.01 1.23 o 5 9 1 288.54 299.99 8.19 o 7 9 1 407.43 409.66 12.63 o 9 9 1 1508.57 1557.23 35.65 o 11 9 1 2688.38 3106.07 65.35 o 13 9 1 18.43 -6.02 14.02 o -12 10 1 78.38 72.95 19.47 o -10 10 1 211.73 195.75 23.60 o -8 10 1 3345.72 3413.54 51.78 o -6 10 1 745.36 787.97 15.52 o -4 10 1 187.97 187.68 5.55 o -2 10 1 413.20 406.05 18.42 o 0 10 1 2.86 4.13 2.03 o 2 10 1 691.74 688.17 23.36 o 4 10 1 581.26 614.85 10.17 o 6 10 1 3248.40 3365.49 58.45 o 8 10 1 296.22 322.65 14.24 o 10 10 1 125.01 116.85 9.26 o 12 10 1 660.21 646.81 46.00 o -13 11 1 98.72 113.11 16.12 o -11 11 1 15.55 15.93 6.94 o -9 11 1 6.60 5.86 5.26 o -7 11 1 27.29 28.85 3.24 o -5 11 1 4145.36 3963.40 62.30 o -3 11 1 79.62 69.95 5.81 o -1 11 1 6.78 4.35 2.32 o 1 11 1 255.15 245.90 6.07 o 3 11 1 201.51 176.73 4.62 o 5 11 1 103.55 112.97 18.28 o 7 11 1 38.16 21.50 9.27 o 9 11 1 113.46 115.87 9.21 o 11 11 1 338.34 330.82 21.85 o -12 12 1 538.58 573.16 31.58 o -10 12 1 33.75 22.52 9.53 o -8 12 1 244.31 212.37 32.81 o -6 12 1 100.19 85.87 5.13 o -4 12 1 34.29 26.87 3.22 o -2 12 1 2562.82 2467.65 37.14 o 0 12 1 6863.77 6700.30 139.95 o 2 12 1 96.86 105.26 4.74 o 4 12 1 0.47 0.00 1.04 o 6 12 1 310.47 256.10 8.52 o 8 12 1 313.23 319.53 13.01 o 10 12 1 838.27 945.89 35.27 o 12 12 1 11.10 26.03 12.97 o -11 13 1 687.40 712.56 33.52 o -9 13 1 730.12 764.02 29.75 o -7 13 1 570.25 474.23 13.31 o -5 13 1 2243.79 2127.36 34.17 o -3 13 1 57.57 51.85 6.68 o -1 13 1 18.14 17.74 3.20 o 1 13 1 206.17 179.64 5.03 o 3 13 1 3100.04 2943.50 54.81 o 5 13 1 1974.05 1692.36 29.36 o 7 13 1 406.06 416.66 18.34 o 9 13 1 531.57 530.65 37.86 o 11 13 1 1289.95 1476.47 90.72 o -10 14 1 157.85 154.17 21.88 o -8 14 1 2086.30 2216.98 82.30 o -6 14 1 1536.00 1613.39 44.55 o -4 14 1 1.19 -1.16 3.33 o -2 14 1 272.06 253.41 12.70 o 0 14 1 67.87 67.71 4.85 o 2 14 1 125.02 111.62 10.75 o 4 14 1 723.70 734.20 48.85 o 6 14 1 2613.06 2673.94 66.37 o 8 14 1 512.41 517.31 24.33 o 10 14 1 0.03 9.25 10.82 o -9 15 1 394.43 439.73 79.10 o -7 15 1 275.25 230.45 11.39 o -5 15 1 1796.46 2010.33 113.59 o -3 15 1 840.39 868.46 17.01 o -1 15 1 30.01 22.44 4.01 o 1 15 1 1011.50 1049.43 18.74 o 3 15 1 1046.19 1051.00 30.25 o 5 15 1 79.35 47.61 2.92 o 7 15 1 126.93 120.15 12.15 o 9 15 1 531.41 543.90 28.88 o -8 16 1 991.03 978.43 40.39 o -6 16 1 103.37 129.43 16.19 o -4 16 1 21.02 20.30 5.72 o -2 16 1 610.87 637.17 15.29 o 0 16 1 164.27 174.80 9.73 o 2 16 1 328.50 316.83 11.58 o 4 16 1 77.16 88.07 23.65 o 6 16 1 670.80 672.10 27.25 o 8 16 1 6.14 16.91 10.81 o -7 17 1 0.24 9.17 9.85 o -5 17 1 475.90 519.49 18.68 o -3 17 1 101.02 103.83 8.49 o -1 17 1 2.31 4.65 4.68 o 1 17 1 88.11 97.92 7.71 o 3 17 1 33.84 15.87 24.09 o 5 17 1 68.41 59.71 14.79 o 7 17 1 138.15 120.65 18.74 o -6 18 1 147.02 139.91 13.19 o -4 18 1 115.65 123.79 11.30 o -2 18 1 261.50 229.92 17.55 o 0 18 1 734.97 714.79 29.64 o 2 18 1 0.66 8.81 5.32 o 4 18 1 79.91 68.74 15.43 o 6 18 1 281.49 281.74 34.61 o -5 19 1 1104.08 1232.05 54.17 o -3 19 1 280.78 315.70 20.57 o -1 19 1 81.90 70.38 13.37 o 1 19 1 323.38 323.43 19.93 o 3 19 1 3985.25 4112.20 145.30 o 5 19 1 306.63 321.47 99.12 o -2 20 1 2069.60 2095.85 86.07 o 0 20 1 2040.95 2043.20 82.82 o 2 20 1 598.15 583.51 30.28 o -14 0 2 914.07 879.27 38.59 o -12 0 2 2012.19 1952.71 44.75 o -10 0 2 1132.56 1082.86 25.40 o -8 0 2 770.07 927.10 22.03 o -6 0 2 3694.20 3606.29 63.70 o -4 0 2 89.40 88.86 4.07 o 2 0 2 152.24 111.01 4.07 o 4 0 2 581.37 849.51 18.25 o 6 0 2 165.66 112.52 4.59 o 8 0 2 1842.61 2091.44 39.69 o 10 0 2 4209.41 3971.21 88.11 o 12 0 2 901.96 1001.96 36.61 o 14 0 2 555.58 608.21 34.46 o -15 1 2 11.28 3.61 8.42 o -13 1 2 3026.67 3030.81 51.57 o -11 1 2 1474.66 1538.06 63.35 o -9 1 2 210.06 213.64 10.55 o -7 1 2 84.33 86.37 3.80 o -5 1 2 3672.44 4231.64 52.09 o -3 1 2 115.27 92.94 3.69 o -1 1 2 4340.29 3935.61 116.53 o 3 1 2 17286.64 16866.21 779.80 o 5 1 2 8778.07 8824.77 97.34 o 7 1 2 4049.94 4028.98 98.10 o 9 1 2 1330.78 1340.83 21.82 o 11 1 2 147.32 124.60 10.46 o 13 1 2 798.73 773.65 24.16 o -14 2 2 50.64 54.00 9.59 o -12 2 2 14.30 17.83 12.47 o -10 2 2 158.76 140.12 6.00 o -8 2 2 679.53 655.25 20.34 o -6 2 2 887.78 857.97 12.99 o -4 2 2 6.22 11.55 1.83 o -2 2 2 6259.23 6398.32 87.27 o 0 2 2 5372.90 5413.26 69.36 o 2 2 2 311.92 261.31 4.42 o 4 2 2 954.59 947.83 20.78 o 6 2 2 2407.33 2862.67 34.84 o 8 2 2 962.35 988.36 35.42 o 10 2 2 161.20 194.84 22.26 o 12 2 2 1101.82 1213.75 31.99 o 14 2 2 26.24 14.87 7.58 o -15 3 2 235.56 189.50 14.17 o -13 3 2 227.60 231.15 12.30 o -11 3 2 80.43 70.02 5.96 o -9 3 2 26.53 28.18 3.48 o -7 3 2 818.71 865.73 14.05 o -5 3 2 4564.07 4802.31 63.27 o -3 3 2 5574.33 5521.33 77.22 o -1 3 2 627.05 595.43 8.72 o 1 3 2 218.86 165.43 3.06 o 3 3 2 13785.74 14539.02 208.13 o 5 3 2 185.24 147.16 3.66 o 7 3 2 29.19 23.89 3.78 o 9 3 2 147.09 124.51 5.15 o 11 3 2 393.17 400.03 32.60 o 13 3 2 151.32 172.33 11.80 o -14 4 2 437.97 450.02 19.89 o -12 4 2 1293.58 1331.81 28.74 o -10 4 2 1232.14 1204.34 23.05 o -8 4 2 33.88 32.18 5.26 o -6 4 2 774.26 807.89 12.60 o -4 4 2 177.33 235.35 6.01 o -2 4 2 11962.75 11388.91 140.64 o 0 4 2 136.64 108.25 2.63 o 2 4 2 21.84 26.51 2.41 o 4 4 2 1615.15 1501.65 19.31 o 6 4 2 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