#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181278 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/56/2235615.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_2235615_Fobs loop_ _publ_author_name 'Murtaza, Shahzad' 'Kausar, Naghmana' 'Tahir, M. Nawaz' 'Tariq, Javaria' 'Bibi, Samaira' _publ_section_title ; 5-Methyl-1-[(4-methylphenyl)sulfonyl]-1H-pyrazol-3-yl 4-methylbenzenesulfonate ; _journal_coeditor_code SJ5243 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2196 _journal_volume 68 _journal_year 2012 _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 98.521 _cell_angle_gamma 90.000 _cell_length_a 22.2955 _cell_length_b 8.0444 _cell_length_c 20.9146 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7780 _cod_data_source_file sj5243Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NK13_0m in C2/c WHITE PRISM' _shelx_refln_list_code 4 _shelx_f_calc_maximum 531.17 _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 2 0 0 5972.05 5910.77 103.94 o 4 0 0 20564.71 19754.71 301.65 o 6 0 0 2294.29 1777.89 65.46 o 8 0 0 10084.21 10525.41 191.07 o 10 0 0 29.34 12.80 22.02 o 12 0 0 31372.46 34979.68 624.34 o 14 0 0 9923.46 10554.15 378.91 o 16 0 0 214.46 179.11 39.77 o 18 0 0 587.68 523.56 162.17 o 20 0 0 62.19 164.81 61.70 o 22 0 0 686.67 1047.20 230.88 o 24 0 0 2327.35 3031.67 390.30 o 26 0 0 10.98 123.69 142.93 o 28 0 0 418.87 530.47 241.87 o 1 1 0 20936.71 20803.64 189.34 o 3 1 0 1934.00 2113.21 29.35 o 5 1 0 8.32 10.04 11.45 o 7 1 0 5052.10 4663.31 66.52 o 9 1 0 1168.13 1375.47 46.38 o 11 1 0 3247.58 3232.42 62.98 o 13 1 0 3296.39 3168.53 115.26 o 15 1 0 379.74 444.86 37.18 o 17 1 0 1559.09 1562.00 75.43 o 19 1 0 658.99 518.59 58.44 o 21 1 0 29.06 96.94 93.89 o 23 1 0 636.99 789.53 151.26 o 25 1 0 334.14 561.65 368.31 o 27 1 0 0.13 201.09 119.52 o 0 2 0 54532.17 52066.05 659.51 o 2 2 0 4346.70 4550.65 61.53 o 4 2 0 2499.54 2127.17 36.02 o 6 2 0 4452.28 4135.25 60.87 o 8 2 0 87.96 145.35 17.23 o 10 2 0 150.79 165.17 19.35 o 12 2 0 1527.88 1576.50 50.24 o 14 2 0 2797.60 3022.31 105.16 o 16 2 0 138.03 160.37 34.95 o 18 2 0 1423.82 1641.85 93.72 o 20 2 0 601.16 769.98 93.39 o 22 2 0 444.25 192.02 112.67 o 24 2 0 425.83 451.39 136.01 o 26 2 0 19.24 568.95 195.15 o 1 3 0 649.27 717.79 25.05 o 3 3 0 71.13 73.92 16.73 o 5 3 0 18392.81 19821.55 230.78 o 7 3 0 4111.28 3999.29 66.43 o 9 3 0 39.92 15.57 15.55 o 11 3 0 5146.05 5374.88 97.54 o 13 3 0 39.49 41.44 25.90 o 15 3 0 23.61 33.21 29.92 o 17 3 0 8963.35 8647.63 205.22 o 19 3 0 1248.70 1391.73 156.36 o 21 3 0 9.97 133.63 98.89 o 23 3 0 19.61 156.67 140.18 o 25 3 0 73.64 299.59 186.90 o 27 3 0 0.47 219.89 159.42 o 0 4 0 6609.88 7126.11 148.72 o 2 4 0 224.37 257.24 24.00 o 4 4 0 2374.65 2648.11 73.75 o 6 4 0 2398.46 2413.85 69.75 o 8 4 0 2570.17 2806.34 65.30 o 10 4 0 778.52 796.74 51.22 o 12 4 0 57.06 32.40 31.67 o 14 4 0 320.49 285.33 47.50 o 16 4 0 439.85 450.33 49.88 o 18 4 0 5132.96 4931.56 213.29 o 20 4 0 525.35 613.27 118.19 o 22 4 0 17.20 20.61 69.93 o 24 4 0 2.69 42.85 87.95 o 26 4 0 27.29 82.52 87.95 o 1 5 0 112.92 93.80 20.87 o 3 5 0 781.12 789.93 52.74 o 5 5 0 989.82 977.38 55.84 o 7 5 0 1.42 18.15 23.24 o 9 5 0 78.89 67.75 24.21 o 11 5 0 100.64 110.96 28.19 o 13 5 0 50.38 48.80 35.12 o 15 5 0 115.55 120.34 43.41 o 17 5 0 494.56 475.97 75.95 o 19 5 0 3.26 -35.04 62.56 o 21 5 0 143.46 172.59 86.56 o 23 5 0 27.34 36.65 112.69 o 0 6 0 1.19 13.80 28.05 o 2 6 0 42.22 61.34 26.07 o 4 6 0 855.23 710.22 61.68 o 6 6 0 1.55 -11.12 25.85 o 8 6 0 691.96 701.21 57.82 o 10 6 0 412.55 499.73 42.48 o 12 6 0 202.46 245.49 51.60 o 14 6 0 24.11 66.47 42.17 o 16 6 0 0.00 -37.17 41.93 o 18 6 0 0.37 6.65 47.28 o 20 6 0 117.34 108.92 138.80 o 22 6 0 0.10 146.63 262.49 o 1 7 0 2021.95 2151.45 101.92 o 3 7 0 4956.60 4906.00 145.65 o 5 7 0 220.97 176.51 39.37 o 7 7 0 213.23 214.70 51.78 o 9 7 0 45.98 8.20 37.87 o 11 7 0 194.16 303.91 56.75 o 13 7 0 276.81 202.79 62.46 o 15 7 0 326.33 140.15 66.29 o 17 7 0 45.79 124.26 64.47 o 19 7 0 254.27 166.95 85.42 o 0 8 0 100.69 148.10 148.42 o 2 8 0 24.37 -1.78 35.69 o 4 8 0 157.51 191.98 80.81 o 6 8 0 101.49 141.29 53.95 o 8 8 0 319.01 405.26 64.81 o 10 8 0 174.30 256.81 69.88 o 12 8 0 0.69 -24.87 65.46 o 14 8 0 179.06 202.72 71.34 o 16 8 0 40.38 70.58 180.03 o 1 9 0 78.96 116.26 71.20 o 3 9 0 6.32 70.09 68.02 o 5 9 0 5.27 5.00 52.62 o 7 9 0 900.91 952.82 142.03 o 9 9 0 121.71 118.18 58.32 o 11 9 0 299.87 443.70 140.86 o 13 9 0 387.59 760.38 122.02 o 0 10 0 743.98 824.57 178.66 o 2 10 0 39.55 159.76 77.09 o 4 10 0 422.88 555.33 149.80 o 6 10 0 567.46 683.63 123.13 o -27 1 1 110.34 177.63 125.35 o -25 1 1 0.22 135.33 186.90 o -23 1 1 2.16 -7.79 93.45 o -21 1 1 105.27 134.31 160.79 o -19 1 1 904.09 700.41 68.70 o -17 1 1 129.01 191.84 41.24 o -15 1 1 618.87 735.01 51.59 o -13 1 1 2040.78 2281.37 67.49 o -11 1 1 148.94 141.89 19.83 o -9 1 1 4831.91 4817.86 78.67 o -7 1 1 2157.06 2077.64 42.09 o -5 1 1 3902.38 4017.92 56.26 o -3 1 1 47303.55 44585.65 453.56 o -1 1 1 7829.49 7818.22 82.87 o 1 1 1 5738.29 5263.53 59.76 o 3 1 1 4742.55 4723.45 50.22 o 5 1 1 599.65 610.36 25.57 o 7 1 1 317.37 339.36 18.51 o 9 1 1 656.23 822.37 31.45 o 11 1 1 234.56 274.88 26.61 o 13 1 1 10175.08 10398.35 162.31 o 15 1 1 510.73 471.57 42.16 o 17 1 1 630.28 723.46 47.42 o 19 1 1 178.45 124.23 39.17 o 21 1 1 347.05 304.40 145.67 o 23 1 1 2.53 227.91 106.05 o 25 1 1 41.71 259.74 116.18 o 27 1 1 2.59 109.38 164.91 o -26 2 1 0.75 230.88 164.91 o -24 2 1 163.89 302.86 152.55 o -22 2 1 0.07 126.79 103.86 o -20 2 1 5.34 27.85 56.33 o -18 2 1 2116.17 1976.87 150.75 o -16 2 1 140.59 146.76 40.28 o -14 2 1 5879.25 5861.28 131.27 o -12 2 1 950.54 1015.36 45.47 o -10 2 1 1107.39 1223.87 41.64 o -8 2 1 373.47 378.82 40.42 o -6 2 1 11345.30 11292.43 149.70 o -4 2 1 3204.02 2882.42 45.46 o -2 2 1 28436.61 27748.58 260.09 o 0 2 1 92214.38 88385.34 743.72 o 2 2 1 904.22 830.25 22.64 o 4 2 1 4633.69 4214.58 67.14 o 6 2 1 6104.92 6272.13 76.77 o 8 2 1 1007.13 1163.45 34.00 o 10 2 1 298.80 259.77 23.85 o 12 2 1 4.94 -1.16 16.62 o 14 2 1 1645.78 1901.59 67.07 o 16 2 1 1359.29 1180.54 74.08 o 18 2 1 97.20 78.21 38.08 o 20 2 1 1246.47 1118.62 159.63 o 22 2 1 287.05 243.67 106.84 o 24 2 1 3.05 249.88 109.18 o 26 2 1 46.65 283.10 173.16 o -27 3 1 0.15 390.30 192.40 o -25 3 1 158.38 327.08 192.40 o -23 3 1 0.06 228.13 178.66 o -21 3 1 48.81 179.44 105.80 o -19 3 1 312.01 257.45 58.71 o -17 3 1 564.18 525.45 87.42 o -15 3 1 3922.03 4128.52 127.96 o -13 3 1 6723.02 6664.42 125.28 o -11 3 1 4105.88 4232.54 102.78 o -9 3 1 2.59 7.52 17.48 o -7 3 1 17321.18 17262.44 215.06 o -5 3 1 5919.29 6561.35 87.09 o -3 3 1 25600.01 25478.86 264.54 o -1 3 1 9656.41 8709.50 96.89 o 1 3 1 5168.52 5413.66 71.98 o 3 3 1 2509.21 2392.04 64.80 o 5 3 1 7370.33 8243.81 129.49 o 7 3 1 1439.09 1576.98 46.92 o 9 3 1 3118.59 3165.77 55.77 o 11 3 1 7377.31 7422.26 109.32 o 13 3 1 4386.86 4563.07 99.85 o 15 3 1 85.40 111.73 29.23 o 17 3 1 4747.32 4946.29 146.66 o 19 3 1 124.33 94.72 58.05 o 21 3 1 1871.09 1981.72 349.07 o 23 3 1 11.08 -16.49 101.70 o 25 3 1 121.46 140.18 151.17 o -26 4 1 2.15 127.11 126.43 o -24 4 1 82.35 75.88 142.93 o -22 4 1 412.44 336.84 107.19 o -20 4 1 1462.99 1510.58 123.62 o -18 4 1 505.49 546.16 66.98 o -16 4 1 2518.18 2355.08 114.88 o -14 4 1 4387.27 4350.23 118.31 o -12 4 1 145.22 142.79 34.92 o -10 4 1 669.66 786.53 50.27 o -8 4 1 20.01 62.35 22.54 o -6 4 1 879.33 830.31 39.63 o -4 4 1 789.90 1092.03 69.03 o -2 4 1 3055.17 2891.47 69.92 o 0 4 1 3953.63 3921.64 85.95 o 2 4 1 264.49 252.12 27.54 o 4 4 1 2784.00 2495.40 71.43 o 6 4 1 1.70 -3.16 23.76 o 8 4 1 4269.74 4381.77 98.79 o 10 4 1 6858.97 6865.55 136.29 o 12 4 1 1183.24 1084.83 50.70 o 14 4 1 304.40 421.76 43.92 o 16 4 1 46.34 66.18 34.63 o 18 4 1 6.09 39.21 44.14 o 20 4 1 39.54 -12.44 59.89 o 22 4 1 69.35 -7.48 64.16 o 24 4 1 194.06 327.90 222.63 o -23 5 1 195.17 308.20 108.16 o -21 5 1 464.77 675.71 126.02 o -19 5 1 6.99 31.06 79.88 o -17 5 1 238.54 319.41 55.43 o -15 5 1 2106.52 1910.06 109.28 o -13 5 1 517.86 525.57 60.36 o -11 5 1 121.94 159.19 25.33 o -9 5 1 1.59 26.53 18.40 o -7 5 1 1675.06 1654.22 54.94 o -5 5 1 10.60 11.95 21.66 o -3 5 1 4668.56 4527.39 113.84 o -1 5 1 2886.50 2582.24 89.73 o 1 5 1 2038.89 1996.09 58.35 o 3 5 1 2375.87 2064.72 78.46 o 5 5 1 376.98 387.50 36.74 o 7 5 1 385.55 420.55 51.57 o 9 5 1 430.97 356.72 37.39 o 11 5 1 5103.37 5115.04 119.74 o 13 5 1 12.48 25.59 28.32 o 15 5 1 843.30 774.84 71.54 o 17 5 1 121.96 126.47 57.53 o 19 5 1 377.08 441.90 102.19 o 21 5 1 36.06 154.53 85.74 o 23 5 1 176.98 137.16 90.17 o -22 6 1 177.55 343.81 230.88 o -20 6 1 663.13 538.56 122.31 o -18 6 1 527.79 516.00 85.64 o -16 6 1 14.73 -43.37 43.37 o -14 6 1 1838.18 1998.97 127.13 o -12 6 1 546.52 539.66 93.63 o -10 6 1 586.50 558.96 63.29 o -8 6 1 2837.27 2744.53 76.76 o -6 6 1 0.96 -14.39 24.87 o -4 6 1 138.24 82.48 31.15 o -2 6 1 102.55 162.44 30.66 o 0 6 1 6446.07 6241.99 129.21 o 2 6 1 30.89 42.60 25.72 o 4 6 1 13408.88 12832.61 233.35 o 6 6 1 427.70 515.68 57.34 o 8 6 1 8.36 28.05 26.28 o 10 6 1 2573.84 2427.99 89.53 o 12 6 1 1208.54 1192.53 88.96 o 14 6 1 835.98 923.92 107.91 o 16 6 1 78.35 28.81 49.99 o 18 6 1 566.83 714.60 303.72 o 20 6 1 310.36 422.16 170.41 o 22 6 1 15.89 135.67 127.81 o -19 7 1 45.32 154.75 80.73 o -17 7 1 17.61 85.30 73.83 o -15 7 1 113.73 197.25 65.49 o -13 7 1 67.81 187.54 75.59 o -11 7 1 91.22 125.60 47.55 o -9 7 1 65.75 70.59 40.87 o -7 7 1 2569.57 2421.69 126.64 o -5 7 1 0.19 -4.01 29.75 o -3 7 1 632.15 594.20 57.91 o -1 7 1 4826.83 4700.09 151.17 o 1 7 1 4.17 64.98 33.45 o 3 7 1 1896.72 1892.10 116.16 o 5 7 1 976.79 1061.59 85.16 o 7 7 1 438.51 456.59 61.04 o 9 7 1 589.80 673.19 78.95 o 11 7 1 1114.39 1265.56 97.19 o 13 7 1 33.94 75.99 90.93 o 15 7 1 328.65 365.68 76.14 o 17 7 1 654.34 754.75 131.68 o 19 7 1 19.06 94.40 214.39 o -18 8 1 71.13 101.99 288.60 o -16 8 1 14.47 67.16 101.34 o -14 8 1 519.86 602.85 105.38 o -12 8 1 168.33 133.90 53.84 o -10 8 1 375.37 234.23 62.29 o -8 8 1 317.87 397.60 65.99 o -6 8 1 619.86 585.80 70.89 o -4 8 1 52.19 78.55 45.20 o -2 8 1 892.54 1006.51 86.88 o 0 8 1 605.31 652.04 71.70 o 2 8 1 53.63 75.00 56.82 o 4 8 1 929.77 827.00 81.98 o 6 8 1 512.42 550.41 70.74 o 8 8 1 37.82 -13.26 50.78 o 10 8 1 91.59 110.06 90.42 o 12 8 1 56.65 121.12 60.56 o 14 8 1 5.07 51.96 57.44 o 16 8 1 277.08 426.78 317.46 o -13 9 1 407.51 502.96 92.76 o -11 9 1 7.30 73.65 94.45 o -9 9 1 95.63 91.59 139.50 o -7 9 1 631.82 673.08 134.89 o -5 9 1 21.00 42.11 46.28 o -3 9 1 651.96 595.16 94.28 o -1 9 1 158.03 114.10 70.66 o 1 9 1 140.50 78.80 74.21 o 3 9 1 883.77 1212.23 158.75 o 5 9 1 12.07 -25.79 74.75 o 7 9 1 76.24 156.73 54.15 o 9 9 1 2.26 4.73 87.93 o 11 9 1 216.12 253.82 91.12 o 13 9 1 61.66 67.57 94.86 o -6 10 1 289.86 284.65 81.61 o -4 10 1 183.00 245.80 95.17 o -2 10 1 56.71 73.70 81.08 o 0 10 1 0.02 87.51 169.04 o 2 10 1 5.31 16.49 90.70 o 4 10 1 9.68 38.95 73.78 o 6 10 1 329.76 530.47 159.42 o -28 0 2 85.33 481.00 230.88 o -26 0 2 1.14 -35.73 148.42 o -24 0 2 49.60 43.98 156.67 o -22 0 2 37.90 123.69 142.93 o -20 0 2 1086.02 1038.63 117.72 o -18 0 2 6181.04 5808.53 227.79 o -16 0 2 1101.81 1073.22 233.63 o -14 0 2 3181.46 2717.33 140.65 o -12 0 2 2406.19 2691.19 114.59 o -10 0 2 5512.02 5666.52 130.76 o -8 0 2 38629.01 40894.71 757.74 o -6 0 2 717.26 770.43 46.42 o -4 0 2 32159.40 31789.10 478.05 o -2 0 2 35.84 35.00 12.30 o 0 0 2 8933.58 8302.17 143.57 o 2 0 2 1085.62 832.66 38.32 o 4 0 2 166906.95 160871.36 2568.77 o 6 0 2 3595.38 3655.66 74.21 o 8 0 2 2043.22 2288.77 57.03 o 10 0 2 11390.47 10427.49 254.70 o 12 0 2 2245.26 2315.08 83.84 o 14 0 2 933.13 1104.34 67.49 o 16 0 2 1115.60 981.96 113.54 o 18 0 2 410.66 308.05 62.53 o 20 0 2 2792.78 2990.44 349.07 o 22 0 2 277.84 437.02 173.16 o 24 0 2 4.74 96.20 118.19 o 26 0 2 2.77 170.41 131.93 o -27 1 2 112.39 213.55 133.04 o -25 1 2 139.25 236.06 125.26 o -23 1 2 110.64 132.85 113.58 o -21 1 2 104.29 115.09 48.50 o -19 1 2 1645.96 1554.80 96.19 o -17 1 2 5060.78 5179.47 148.28 o -15 1 2 4534.87 4840.19 135.16 o -13 1 2 1589.87 1511.90 68.62 o -11 1 2 1163.59 1000.24 47.43 o -9 1 2 2067.17 2179.31 53.19 o -7 1 2 588.26 678.00 31.18 o -5 1 2 446.59 505.34 24.80 o -3 1 2 256520.52 237269.09 2580.41 o -1 1 2 8604.13 8722.94 86.40 o 1 1 2 424.43 429.05 11.68 o 3 1 2 16358.60 15805.46 139.99 o 5 1 2 2426.28 2244.42 35.74 o 7 1 2 664.51 643.61 34.72 o 9 1 2 1602.09 1826.50 46.27 o 11 1 2 13194.03 14283.73 188.44 o 13 1 2 819.25 937.75 43.96 o 15 1 2 1328.02 1486.24 59.06 o 17 1 2 31.71 55.14 25.40 o 19 1 2 128.19 147.85 88.03 o 21 1 2 1699.62 2067.39 508.49 o 23 1 2 1.11 185.57 94.25 o 25 1 2 10.86 367.86 118.82 o 27 1 2 137.40 387.55 178.66 o -28 2 2 319.10 775.10 261.11 o -26 2 2 0.11 79.71 156.67 o -24 2 2 23.14 0.32 99.67 o -22 2 2 98.13 250.17 131.93 o -20 2 2 2167.78 2163.99 117.73 o -18 2 2 731.74 721.42 68.61 o -16 2 2 314.26 325.68 50.33 o -14 2 2 6602.08 6259.86 157.51 o -12 2 2 2.52 14.87 18.76 o -10 2 2 760.55 786.75 37.60 o -8 2 2 377.26 437.32 24.23 o -6 2 2 6004.33 6288.77 88.74 o -4 2 2 12509.85 11888.08 144.53 o -2 2 2 722.35 767.64 26.96 o 0 2 2 367.38 321.15 18.94 o 2 2 2 6734.32 6603.81 83.32 o 4 2 2 8316.51 7636.14 88.77 o 6 2 2 391.30 452.84 20.01 o 8 2 2 3853.92 4017.16 61.02 o 10 2 2 3512.71 3610.65 60.46 o 12 2 2 0.95 -13.70 16.17 o 14 2 2 3382.32 3328.61 76.52 o 16 2 2 5.66 1.43 22.31 o 18 2 2 83.12 58.99 58.61 o 20 2 2 1014.13 1058.37 166.29 o 22 2 2 201.23 408.45 148.42 o 24 2 2 7.91 85.21 118.19 o 26 2 2 26.54 470.01 206.14 o -27 3 2 65.22 384.80 195.15 o -25 3 2 2.61 142.93 173.16 o -23 3 2 0.01 24.74 142.93 o -21 3 2 1455.80 1613.46 135.43 o -19 3 2 912.24 987.03 83.91 o -17 3 2 1455.44 1247.55 91.25 o -15 3 2 4550.12 4123.09 108.63 o -13 3 2 1424.30 1501.45 74.79 o -11 3 2 2952.95 2810.30 84.36 o -9 3 2 0.40 -23.28 31.76 o -7 3 2 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