#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/71/2017129.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_2017129_Fobs loop_ _publ_author_name 'Kumarasinghe, Isuru R.' 'Hruby, Victor J.' 'Nichol, Gary S.' _publ_section_title ; 3-[1-(4-Sulfamoylphenyl)-5-p-tolyl-1H-pyrazol-3-yl]propanoic acid and 3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1H-pyrazol-3-yl]propanoic acid--dichloromethane--diethyl ether--water (2/0.72/1/1) ; _journal_coeditor_code FN3023 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o296 _journal_page_last o299 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.928 _cell_angle_beta 97.777 _cell_angle_gamma 101.077 _cell_length_a 5.8382 _cell_length_b 12.5815 _cell_length_c 13.2791 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.8247 _[local]_cod_data_source_file fn3023Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vjh110 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.78 _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 1 0 0 125.13 117.74 3.38 o 2 0 0 145.09 127.53 3.13 o 3 0 0 516.27 519.77 10.85 o 4 0 0 7.24 7.30 1.19 o 5 0 0 5.16 3.75 2.28 o 6 0 0 111.75 119.26 8.49 o -6 1 0 750.47 754.31 29.89 o -5 1 0 53.80 57.06 4.06 o -4 1 0 609.27 610.36 20.45 o -3 1 0 16.68 18.63 1.73 o -2 1 0 8.70 11.45 0.91 o -1 1 0 1010.52 972.60 23.28 o 0 1 0 530.16 500.17 11.74 o 1 1 0 287.66 259.51 5.35 o 2 1 0 65.38 71.49 2.12 o 3 1 0 1307.20 1449.58 28.34 o 4 1 0 258.72 265.68 6.46 o 5 1 0 0.24 -2.21 2.87 o 6 1 0 131.49 133.14 9.16 o -6 2 0 12.77 18.97 3.65 o -5 2 0 36.03 32.65 3.30 o -4 2 0 606.55 612.54 20.88 o -3 2 0 241.44 246.60 5.70 o -2 2 0 4201.72 4435.84 103.99 o -1 2 0 10676.11 11053.98 208.34 o 0 2 0 1091.35 977.89 46.28 o 1 2 0 2135.45 2025.34 54.36 o 2 2 0 1024.55 1003.61 19.69 o 3 2 0 31.62 36.63 1.79 o 4 2 0 76.90 66.38 2.71 o 5 2 0 0.64 -0.22 3.23 o 6 2 0 13.84 10.78 4.93 o -7 3 0 53.39 48.15 7.70 o -6 3 0 133.38 145.95 6.61 o -5 3 0 23.09 20.47 2.86 o -4 3 0 212.44 195.84 7.83 o -3 3 0 2.64 5.13 1.55 o -2 3 0 30.29 31.09 1.32 o -1 3 0 76.79 64.13 1.80 o 0 3 0 55.50 62.12 1.71 o 1 3 0 707.73 762.65 20.11 o 2 3 0 0.32 0.82 0.67 o 3 3 0 90.18 78.19 3.02 o 4 3 0 102.37 95.48 4.13 o 5 3 0 16.73 10.08 4.08 o 6 3 0 159.88 155.39 9.93 o -7 4 0 0.32 -2.76 3.41 o -6 4 0 603.47 611.48 17.89 o -5 4 0 79.10 72.30 4.85 o -4 4 0 211.04 173.32 6.28 o -3 4 0 1082.76 1065.47 21.08 o -2 4 0 37.43 33.42 1.42 o -1 4 0 39.41 34.30 1.36 o 0 4 0 1553.11 1388.97 46.36 o 1 4 0 297.95 380.73 12.70 o 2 4 0 839.58 825.75 16.55 o 3 4 0 1281.62 1268.03 25.17 o 4 4 0 76.16 79.01 4.55 o 5 4 0 496.61 510.93 21.17 o -6 5 0 9.09 7.32 2.85 o -5 5 0 154.98 143.71 8.42 o -4 5 0 593.84 605.13 16.52 o -3 5 0 156.18 135.88 3.68 o -2 5 0 31.87 31.34 1.62 o -1 5 0 1650.49 1817.74 34.91 o 0 5 0 12.75 5.96 0.73 o 1 5 0 311.48 312.69 7.43 o 2 5 0 7.05 4.99 1.19 o 3 5 0 56.13 59.40 4.68 o 4 5 0 88.47 79.81 4.04 o 5 5 0 34.17 31.49 5.23 o -6 6 0 140.99 144.69 6.81 o -5 6 0 1175.82 1132.00 29.56 o -4 6 0 575.83 561.88 21.36 o -3 6 0 270.74 253.48 5.99 o -2 6 0 792.08 849.83 16.99 o -1 6 0 0.48 0.37 0.73 o 0 6 0 1974.79 2392.77 45.70 o 1 6 0 746.69 690.05 19.11 o 2 6 0 600.69 586.14 12.26 o 3 6 0 370.34 363.89 10.54 o 4 6 0 225.75 224.50 7.77 o 5 6 0 160.75 170.63 18.72 o -6 7 0 80.07 73.01 5.01 o -5 7 0 229.83 211.51 7.96 o -4 7 0 20.69 13.10 3.40 o -3 7 0 98.11 87.78 3.68 o -2 7 0 19.94 23.43 1.58 o -1 7 0 3.09 2.89 0.94 o 0 7 0 86.41 86.51 3.13 o 1 7 0 9.62 8.76 1.06 o 2 7 0 429.49 415.79 11.41 o 3 7 0 165.49 172.22 6.21 o 4 7 0 71.26 73.76 4.13 o 5 7 0 90.09 106.94 5.68 o -6 8 0 285.53 279.58 10.29 o -5 8 0 416.29 400.48 12.60 o -4 8 0 113.11 116.29 10.65 o -3 8 0 1276.94 1282.01 25.50 o -2 8 0 648.54 662.48 21.64 o -1 8 0 48.85 41.19 1.98 o 0 8 0 39.28 42.15 2.26 o 1 8 0 24.74 24.22 2.20 o 2 8 0 35.93 34.27 6.81 o 3 8 0 565.18 585.52 15.99 o 4 8 0 39.17 33.94 4.93 o -6 9 0 4.07 -2.52 3.89 o -5 9 0 28.58 22.42 4.70 o -4 9 0 503.60 468.61 13.45 o -3 9 0 6.80 5.83 1.37 o -2 9 0 13.70 13.14 1.52 o -1 9 0 253.03 252.71 6.24 o 0 9 0 28.91 30.07 1.91 o 1 9 0 18.55 12.33 1.93 o 2 9 0 86.33 67.46 3.52 o 3 9 0 176.91 174.70 6.54 o 4 9 0 8.39 9.10 2.73 o -6 10 0 5.14 9.54 5.06 o -5 10 0 51.74 47.53 6.72 o -4 10 0 469.24 452.45 19.21 o -3 10 0 8.00 8.87 1.47 o -2 10 0 1.91 1.22 1.13 o -1 10 0 95.77 91.96 4.66 o 0 10 0 104.86 94.94 4.07 o 1 10 0 203.61 192.39 6.53 o 2 10 0 201.72 205.36 7.09 o 3 10 0 0.77 -1.79 1.99 o -4 11 0 1.53 -0.62 2.34 o -3 11 0 37.23 40.04 3.16 o -2 11 0 134.68 137.56 5.35 o -1 11 0 41.84 35.91 2.75 o 0 11 0 0.74 -2.15 2.38 o 1 11 0 28.20 9.74 9.24 o 2 11 0 13.26 7.74 5.02 o 3 11 0 13.20 7.65 3.12 o -4 12 0 34.27 40.07 5.06 o -3 12 0 313.24 337.78 10.39 o -2 12 0 306.06 309.25 9.64 o -1 12 0 319.99 338.19 14.62 o 0 12 0 109.40 108.17 7.26 o 1 12 0 60.72 59.04 5.52 o 2 12 0 22.87 31.13 5.23 o -4 13 0 88.81 101.88 7.50 o -3 13 0 0.16 2.91 2.53 o -2 13 0 1.42 -0.70 2.34 o -1 13 0 0.76 -0.20 3.17 o 0 13 0 87.04 81.94 6.50 o 1 13 0 3.13 -0.70 3.22 o -3 14 0 52.46 55.34 5.53 o -2 14 0 123.94 154.46 9.20 o 0 14 0 0.57 0.95 3.99 o 0 -14 1 306.67 354.69 16.01 o 1 -14 1 120.03 139.37 8.72 o 2 -14 1 246.55 272.93 13.02 o 3 -14 1 66.81 71.98 6.07 o -1 -13 1 23.07 21.90 4.73 o 0 -13 1 67.01 76.59 6.27 o 1 -13 1 96.20 91.90 6.61 o 2 -13 1 6.99 6.13 3.56 o 3 -13 1 18.59 22.78 3.84 o 4 -13 1 14.91 18.89 3.77 o -2 -12 1 101.36 90.17 8.08 o -1 -12 1 65.92 37.24 3.84 o 0 -12 1 61.53 58.81 5.29 o 1 -12 1 931.43 909.16 32.86 o 2 -12 1 35.84 41.65 3.15 o 3 -12 1 0.30 -1.06 1.95 o 4 -12 1 66.21 76.07 6.17 o 5 -12 1 12.07 14.78 5.52 o -3 -11 1 54.73 53.81 4.39 o -2 -11 1 3.83 -0.35 1.79 o -1 -11 1 51.42 40.27 3.17 o 0 -11 1 3.84 -0.32 1.80 o 1 -11 1 236.36 248.99 6.50 o 2 -11 1 0.04 0.45 1.21 o 3 -11 1 425.16 277.07 12.13 o 4 -11 1 483.65 476.76 20.18 o 5 -11 1 69.05 74.39 8.32 o -3 -10 1 13.98 8.21 3.85 o -2 -10 1 36.51 23.31 5.50 o -1 -10 1 59.77 67.00 3.38 o 0 -10 1 665.68 655.54 17.08 o 1 -10 1 213.16 209.01 5.56 o 2 -10 1 894.61 911.19 18.77 o 3 -10 1 29.03 25.12 3.97 o 4 -10 1 187.39 179.82 6.76 o 5 -10 1 68.10 77.34 4.97 o 6 -10 1 91.90 102.92 6.27 o -4 -9 1 136.01 139.92 6.13 o -3 -9 1 2.85 1.00 1.78 o -2 -9 1 61.59 59.92 3.34 o -1 -9 1 244.32 222.15 7.00 o 0 -9 1 202.26 192.14 4.97 o 1 -9 1 338.73 357.30 9.27 o 2 -9 1 343.31 348.09 8.03 o 3 -9 1 1224.11 1214.98 29.55 o 4 -9 1 116.14 109.19 6.90 o 5 -9 1 65.29 61.35 4.93 o 6 -9 1 55.60 44.11 9.15 o -4 -8 1 51.88 52.92 3.90 o -3 -8 1 519.65 522.85 14.50 o -2 -8 1 1485.15 1504.00 36.41 o -1 -8 1 118.92 115.46 4.29 o 0 -8 1 8.22 8.63 1.15 o 1 -8 1 0.91 6.48 1.14 o 2 -8 1 159.38 161.34 4.33 o 3 -8 1 903.71 938.18 19.07 o 4 -8 1 1729.77 1809.34 45.05 o 5 -8 1 0.57 -1.53 2.73 o 6 -8 1 89.90 86.03 5.58 o -5 -7 1 50.21 54.33 4.53 o -4 -7 1 99.63 98.10 4.74 o -3 -7 1 825.21 789.84 20.41 o -2 -7 1 250.53 232.15 7.16 o -1 -7 1 81.56 87.64 2.66 o 0 -7 1 170.33 205.64 4.89 o 1 -7 1 866.59 1026.83 20.39 o 2 -7 1 293.13 347.86 7.71 o 3 -7 1 3.55 2.32 1.04 o 4 -7 1 21.83 23.85 2.86 o 5 -7 1 61.24 70.25 4.41 o 6 -7 1 44.61 45.39 4.53 o -5 -6 1 9.33 5.70 2.78 o -4 -6 1 263.10 278.96 8.99 o -3 -6 1 74.66 70.37 3.53 o -2 -6 1 96.55 86.62 3.55 o -1 -6 1 0.24 2.70 1.66 o 0 -6 1 393.96 445.59 9.23 o 1 -6 1 0.50 -0.08 0.69 o 2 -6 1 570.49 583.27 12.96 o 3 -6 1 502.13 496.87 10.54 o 4 -6 1 66.65 56.88 3.62 o 5 -6 1 690.29 678.49 19.07 o 6 -6 1 35.72 34.16 4.15 o -5 -5 1 0.22 -1.63 1.86 o -4 -5 1 517.92 514.53 14.31 o -3 -5 1 172.86 154.87 5.46 o -2 -5 1 278.83 284.21 6.39 o -1 -5 1 788.53 788.06 15.60 o 0 -5 1 0.89 -0.27 0.76 o 1 -5 1 233.43 262.95 5.75 o 2 -5 1 40.35 38.77 1.57 o 3 -5 1 151.16 172.55 4.39 o 4 -5 1 49.33 48.35 3.28 o 5 -5 1 143.28 144.29 6.22 o 6 -5 1 6.76 3.57 2.97 o -6 -4 1 0.45 0.56 3.56 o -5 -4 1 6.06 5.83 2.85 o -4 -4 1 65.45 70.95 4.90 o -3 -4 1 23.76 21.18 2.13 o -2 -4 1 858.25 854.54 17.02 o -1 -4 1 210.93 258.20 10.26 o 0 -4 1 424.17 375.53 10.97 o 1 -4 1 772.77 782.57 15.34 o 2 -4 1 563.64 670.89 13.41 o 3 -4 1 585.24 623.31 12.81 o 4 -4 1 286.42 271.38 10.52 o 5 -4 1 386.29 364.23 11.43 o 6 -4 1 396.24 403.41 13.00 o -6 -3 1 28.05 27.54 5.64 o -5 -3 1 403.84 349.51 33.60 o -4 -3 1 3.22 2.07 2.07 o -3 -3 1 1822.19 2050.08 50.77 o -2 -3 1 356.85 343.61 8.82 o -1 -3 1 16.18 15.76 1.67 o 0 -3 1 863.57 864.73 16.67 o 1 -3 1 63.75 72.51 1.93 o 2 -3 1 55.51 68.10 1.99 o 3 -3 1 31.59 25.76 1.39 o 4 -3 1 148.18 155.45 5.85 o 5 -3 1 264.22 274.22 12.80 o 6 -3 1 12.28 5.85 2.89 o -6 -2 1 13.45 7.85 4.67 o -5 -2 1 13.40 8.12 2.02 o -4 -2 1 13.50 20.71 2.70 o -3 -2 1 801.19 906.29 18.18 o -2 -2 1 46.25 38.32 1.50 o -1 -2 1 5393.17 5280.67 252.37 o 0 -2 1 240.67 219.44 4.44 o 1 -2 1 9487.43 9318.72 175.72 o 2 -2 1 115.86 115.48 5.01 o 3 -2 1 169.11 185.66 4.50 o 4 -2 1 9.87 9.56 2.12 o 5 -2 1 704.72 689.01 18.98 o 6 -2 1 97.02 105.41 5.63 o -6 -1 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211.50 199.15 8.70 o 6 1 1 47.06 51.03 7.06 o -7 2 1 4.18 6.51 5.09 o -6 2 1 192.85 198.05 7.87 o -5 2 1 633.06 620.52 17.21 o -4 2 1 1.41 1.98 1.08 o -3 2 1 1.58 -0.82 1.00 o -2 2 1 40.10 29.28 1.70 o -1 2 1 30.16 26.49 1.02 o 0 2 1 1780.44 1653.03 31.41 o 1 2 1 401.24 350.42 13.31 o 2 2 1 53.87 36.26 1.56 o 3 2 1 228.65 253.06 7.43 o 4 2 1 964.55 987.48 20.21 o 5 2 1 108.93 116.07 7.79 o 6 2 1 134.70 131.18 9.02 o -7 3 1 145.60 154.41 10.45 o -6 3 1 0.67 -0.06 2.39 o -5 3 1 68.47 67.01 3.98 o -4 3 1 66.74 85.20 4.38 o -3 3 1 1892.73 2286.01 43.91 o -2 3 1 391.26 408.06 9.19 o -1 3 1 0.30 0.14 0.53 o 0 3 1 188.42 148.53 3.34 o 1 3 1 80.37 77.19 2.28 o 2 3 1 20.37 27.37 1.90 o 3 3 1 0.85 -0.36 0.96 o 4 3 1 43.40 38.52 2.88 o 5 3 1 125.51 114.41 7.67 o 6 3 1 5.81 7.39 4.90 o -7 4 1 217.69 248.55 9.93 o -6 4 1 131.24 141.99 6.49 o -5 4 1 100.65 96.18 4.81 o -4 4 1 533.34 540.47 26.65 o -3 4 1 584.59 601.05 12.77 o -2 4 1 142.24 167.14 4.00 o -1 4 1 81.11 94.65 2.48 o 0 4 1 1698.62 1703.55 45.70 o 1 4 1 1036.19 1084.83 21.21 o 2 4 1 967.39 1008.16 33.90 o 3 4 1 2363.06 2537.27 124.45 o 4 4 1 116.00 111.88 5.17 o 5 4 1 29.64 37.94 5.81 o -7 5 1 5.64 -0.59 3.24 o -6 5 1 192.96 191.00 7.83 o -5 5 1 2.43 3.52 2.29 o -4 5 1 111.36 111.03 4.58 o -3 5 1 289.30 316.22 7.14 o -2 5 1 2.06 0.07 0.71 o -1 5 1 0.77 -0.12 0.60 o 0 5 1 33.37 33.27 1.39 o 1 5 1 81.54 89.49 2.72 o 2 5 1 176.54 189.93 4.80 o 3 5 1 2.05 0.44 1.79 o 4 5 1 290.28 289.76 12.39 o -6 6 1 153.51 155.82 7.00 o -5 6 1 277.18 300.01 9.93 o -4 6 1 544.02 504.94 13.97 o -3 6 1 3.53 5.43 1.13 o -2 6 1 22.94 31.66 1.57 o -1 6 1 72.37 83.41 2.55 o 0 6 1 2307.95 2640.28 50.46 o 1 6 1 120.75 110.01 3.12 o 2 6 1 1119.08 1127.69 22.79 o 3 6 1 137.36 127.51 5.07 o 4 6 1 227.81 239.28 8.17 o 5 6 1 89.73 98.26 7.71 o -6 7 1 29.77 25.98 3.89 o -5 7 1 16.30 10.86 2.71 o -4 7 1 3.21 1.05 1.58 o -3 7 1 241.27 243.29 6.28 o -2 7 1 7.98 9.47 1.20 o -1 7 1 229.69 259.79 6.05 o 0 7 1 142.72 118.37 3.54 o 1 7 1 6.11 6.01 1.60 o 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