#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/30/2223004.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_2223004_Fobs loop_ _publ_author_name 'Caruso, Francesco' 'Raimondi, Maria Valeria' 'Daidone, Giuseppe' 'Pettinari, Claudio' 'Rossi, Miriam' _publ_section_title ; 5-Amino-1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid ; _journal_coeditor_code BX2218 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2173 _journal_volume 65 _journal_year 2009 _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 93.716 _cell_angle_gamma 90.000 _cell_length_a 9.7574 _cell_length_b 10.7402 _cell_length_c 21.2767 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8508 _[local]_cod_data_source_file bx2218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' STi2_Ligand-only in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.16 _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 2 0 0 18564.77 18899.80 1891.93 o 4 0 0 86.65 80.29 12.98 o 6 0 0 38.66 64.82 14.74 o 8 0 0 112.57 77.66 19.42 o 10 0 0 8.68 18.21 20.10 o 1 1 0 171.29 153.99 9.81 o 2 1 0 181.97 177.44 11.67 o 3 1 0 2589.11 2381.47 169.43 o 4 1 0 8329.48 8126.66 575.98 o 5 1 0 47.00 70.64 9.46 o 6 1 0 1431.02 1431.64 102.58 o 7 1 0 0.38 -2.97 8.59 o 8 1 0 237.52 230.78 22.43 o 9 1 0 37.00 49.06 14.24 o 10 1 0 8.56 1.59 16.19 o 11 1 0 11.11 21.33 14.90 o 0 2 0 36175.74 42398.13 3567.63 o 1 2 0 976.44 848.58 54.72 o 2 2 0 3033.48 2826.05 169.80 o 3 2 0 3805.87 3643.88 218.46 o 4 2 0 280.16 302.33 18.62 o 5 2 0 3.66 2.13 5.19 o 6 2 0 546.41 543.62 40.43 o 7 2 0 123.53 130.86 14.81 o 8 2 0 505.64 546.38 42.72 o 9 2 0 118.97 106.03 16.11 o 10 2 0 100.37 107.16 17.64 o 11 2 0 18.37 -11.34 13.91 o 1 3 0 196.49 194.63 14.32 o 2 3 0 4914.37 4484.97 267.72 o 3 3 0 2186.97 2125.99 127.95 o 4 3 0 672.43 613.04 37.98 o 5 3 0 6594.59 6718.51 476.23 o 6 3 0 16.49 31.37 7.17 o 7 3 0 61.70 78.71 12.08 o 8 3 0 4.21 -4.89 9.64 o 9 3 0 8.59 2.87 11.61 o 10 3 0 159.94 156.14 19.77 o 11 3 0 109.56 80.52 20.02 o 0 4 0 87.99 101.81 11.94 o 1 4 0 3856.29 3537.56 225.77 o 2 4 0 176.99 199.71 14.54 o 3 4 0 1559.15 1526.82 90.88 o 4 4 0 761.84 722.29 44.63 o 5 4 0 145.09 178.44 13.26 o 6 4 0 197.84 199.15 15.97 o 7 4 0 77.46 91.97 12.72 o 8 4 0 102.64 109.34 14.67 o 9 4 0 51.75 65.82 21.52 o 10 4 0 47.54 40.64 17.24 o 1 5 0 122.75 138.12 12.92 o 2 5 0 4399.36 4290.01 274.75 o 3 5 0 983.97 1049.93 68.44 o 4 5 0 7.85 2.74 5.31 o 5 5 0 76.01 120.10 12.82 o 6 5 0 201.38 208.06 21.53 o 7 5 0 114.80 120.96 17.05 o 8 5 0 2.81 -1.44 12.52 o 9 5 0 444.22 411.90 46.57 o 10 5 0 27.36 43.07 17.73 o 0 6 0 713.59 773.61 78.38 o 1 6 0 110.85 106.05 9.85 o 2 6 0 1767.42 1836.95 118.66 o 3 6 0 3042.56 3187.51 205.70 o 4 6 0 0.55 -7.62 7.62 o 5 6 0 132.84 158.77 14.35 o 6 6 0 1.54 -6.13 8.41 o 7 6 0 1029.83 1136.52 91.46 o 8 6 0 112.36 129.32 19.59 o 9 6 0 113.68 135.98 21.01 o 10 6 0 56.47 67.28 23.04 o 1 7 0 117.12 119.36 11.02 o 2 7 0 53.89 70.69 16.05 o 3 7 0 1303.17 1352.02 88.41 o 4 7 0 12.99 23.37 8.72 o 5 7 0 1213.46 1369.45 89.47 o 6 7 0 252.96 271.54 21.97 o 7 7 0 304.24 288.11 29.61 o 8 7 0 25.66 23.75 15.54 o 9 7 0 39.04 32.96 16.82 o 0 8 0 1121.08 1081.02 109.69 o 1 8 0 0.03 5.42 8.21 o 2 8 0 74.16 90.56 12.33 o 3 8 0 677.79 702.48 46.97 o 4 8 0 4.28 6.29 10.24 o 5 8 0 48.72 55.98 11.69 o 6 8 0 49.04 36.31 11.48 o 7 8 0 0.29 -14.03 14.03 o 8 8 0 2.97 1.15 16.64 o 1 9 0 6.94 -9.59 9.59 o 2 9 0 875.81 905.89 64.54 o 3 9 0 0.05 13.49 11.00 o 4 9 0 276.18 316.99 24.38 o 5 9 0 11.31 19.56 10.92 o 6 9 0 0.00 -2.69 12.13 o 7 9 0 28.77 16.32 17.43 o 8 9 0 7.41 17.31 29.48 o 0 10 0 9.46 6.63 14.03 o 1 10 0 97.37 87.55 13.82 o 2 10 0 355.64 459.94 45.80 o 3 10 0 74.88 81.17 14.81 o 4 10 0 3.46 -9.98 13.84 o 5 10 0 116.14 160.91 26.80 o 6 10 0 3.81 10.96 13.70 o 1 11 0 0.14 -1.92 11.49 o 2 11 0 58.75 43.40 16.98 o 3 11 0 17.93 -0.36 14.35 o 4 11 0 10.99 -1.17 15.61 o 5 11 0 144.47 141.57 29.74 o 0 12 0 73.48 107.73 98.73 o 1 12 0 35.19 26.43 19.43 o 2 12 0 17.63 11.74 15.23 o 3 12 0 12.34 -0.55 17.28 o -11 0 1 25.55 -10.87 28.85 o -9 0 1 561.19 537.31 97.29 o -7 0 1 452.88 506.18 54.85 o -5 0 1 1044.44 921.80 94.42 o -3 0 1 1792.72 1591.77 160.78 o -1 0 1 754.61 567.83 67.01 o 1 0 1 1109.27 983.40 99.68 o 3 0 1 167.49 136.26 19.71 o 5 0 1 3236.75 3335.03 334.59 o 7 0 1 166.28 222.02 28.22 o 9 0 1 257.19 235.78 46.18 o 11 0 1 486.40 523.00 103.32 o -11 1 1 134.89 119.90 22.13 o -10 1 1 4.68 -6.35 13.68 o -9 1 1 53.64 54.78 14.02 o -8 1 1 166.20 181.42 19.09 o -7 1 1 637.37 725.27 53.73 o -6 1 1 156.03 188.12 17.30 o -5 1 1 1385.61 1524.30 108.96 o -4 1 1 545.43 506.80 37.44 o -3 1 1 15392.17 15376.28 993.55 o -2 1 1 34815.69 39721.48 2376.97 o -1 1 1 1733.22 1488.83 94.07 o 0 1 1 789.83 648.41 41.85 o 1 1 1 194.44 182.27 11.33 o 2 1 1 2496.16 2259.43 135.96 o 3 1 1 2510.22 2313.75 160.39 o 4 1 1 435.49 403.65 29.06 o 5 1 1 42.40 46.79 8.34 o 6 1 1 421.43 409.05 31.90 o 7 1 1 198.48 211.85 19.18 o 8 1 1 7.12 19.89 15.00 o 9 1 1 297.67 348.93 32.62 o 10 1 1 0.61 -4.38 12.79 o 11 1 1 104.38 97.75 22.08 o -11 2 1 22.82 4.72 14.84 o -10 2 1 145.84 151.53 19.79 o -9 2 1 159.31 169.30 19.37 o -8 2 1 90.28 84.96 13.19 o -7 2 1 819.38 874.57 69.42 o -6 2 1 1647.12 1619.93 125.79 o -5 2 1 50.81 66.99 8.16 o -4 2 1 9313.19 9492.23 568.15 o -3 2 1 5384.22 5121.47 306.74 o -2 2 1 17712.51 17724.40 1061.27 o -1 2 1 1596.87 1367.76 87.94 o 0 2 1 360.44 286.42 19.83 o 1 2 1 906.76 733.77 47.98 o 2 2 1 37763.54 41569.16 2489.90 o 3 2 1 1800.89 1634.35 98.71 o 4 2 1 216.93 281.73 17.59 o 5 2 1 792.24 812.77 59.08 o 6 2 1 192.68 222.34 18.92 o 7 2 1 97.84 96.70 12.76 o 8 2 1 22.04 -9.63 9.92 o 9 2 1 24.16 16.28 12.43 o 10 2 1 10.91 3.38 13.64 o 11 2 1 70.44 50.23 15.72 o -11 3 1 14.59 -4.42 16.90 o -10 3 1 240.71 211.73 23.06 o -9 3 1 91.99 73.31 15.05 o -8 3 1 15.90 25.23 10.44 o -7 3 1 16.73 20.96 9.36 o -6 3 1 281.36 318.63 25.22 o -5 3 1 346.51 385.92 24.09 o -4 3 1 968.33 970.12 58.91 o -3 3 1 117.35 124.28 9.06 o -2 3 1 2244.61 2169.48 130.38 o -1 3 1 1986.03 1779.85 114.36 o 0 3 1 4127.90 3601.76 229.94 o 1 3 1 5492.86 5015.07 298.94 o 2 3 1 34.91 30.10 4.73 o 3 3 1 590.05 594.14 36.63 o 4 3 1 51.12 54.74 6.51 o 5 3 1 1059.92 1108.44 67.08 o 6 3 1 12.37 -2.28 7.46 o 7 3 1 103.98 100.01 13.23 o 8 3 1 312.67 343.62 28.59 o 9 3 1 42.76 47.42 13.52 o 10 3 1 320.94 297.02 37.06 o 11 3 1 36.99 0.78 19.34 o -10 4 1 0.02 -17.15 17.15 o -9 4 1 43.10 47.05 15.96 o -8 4 1 218.28 265.29 24.38 o -7 4 1 0.35 -7.22 9.48 o -6 4 1 82.81 86.38 9.83 o -5 4 1 241.11 266.46 22.13 o -4 4 1 4891.92 5068.31 304.23 o -3 4 1 47.17 62.17 7.87 o -2 4 1 5368.35 5490.28 351.39 o -1 4 1 3162.95 2976.21 190.72 o 0 4 1 166.46 206.75 14.27 o 1 4 1 386.39 359.68 24.62 o 2 4 1 109.16 157.15 12.61 o 3 4 1 617.96 595.28 39.41 o 4 4 1 5003.47 5054.20 301.61 o 5 4 1 953.98 1079.40 65.74 o 6 4 1 8.79 -0.14 8.52 o 7 4 1 230.90 266.33 23.58 o 8 4 1 160.13 170.44 18.49 o 9 4 1 177.28 180.29 22.37 o 10 4 1 128.06 60.84 17.69 o -10 5 1 3.25 -7.68 15.07 o -9 5 1 100.12 72.99 17.73 o -8 5 1 78.26 79.58 16.43 o -7 5 1 51.02 43.39 13.48 o -6 5 1 0.52 2.17 7.50 o -5 5 1 895.22 953.72 58.34 o -4 5 1 77.03 103.56 9.15 o -3 5 1 386.87 500.72 33.75 o -2 5 1 295.46 366.80 25.55 o -1 5 1 1649.02 1487.68 95.97 o 0 5 1 129.49 157.29 11.69 o 1 5 1 947.42 995.65 60.58 o 2 5 1 2189.62 2205.22 142.12 o 3 5 1 123.93 153.24 11.21 o 4 5 1 1920.62 1956.88 126.77 o 5 5 1 55.27 46.43 7.62 o 6 5 1 80.21 80.66 10.44 o 7 5 1 131.21 124.33 17.22 o 8 5 1 888.13 1000.86 81.34 o 9 5 1 22.54 26.47 18.74 o 10 5 1 1.43 18.24 15.22 o -10 6 1 2.63 5.13 17.17 o -9 6 1 153.37 125.49 20.87 o -8 6 1 9.24 -3.91 13.31 o -7 6 1 451.11 491.61 43.15 o -6 6 1 546.70 614.54 42.02 o -5 6 1 78.49 60.39 9.74 o -4 6 1 443.97 543.52 36.76 o -3 6 1 1.07 -4.08 6.74 o -2 6 1 12.98 -4.38 6.00 o -1 6 1 699.29 645.68 42.92 o 0 6 1 2.63 -4.14 4.14 o 1 6 1 459.49 444.20 30.33 o 2 6 1 1280.46 1285.10 83.76 o 3 6 1 3820.13 3911.42 251.43 o 4 6 1 474.93 548.52 36.80 o 5 6 1 201.40 265.63 20.68 o 6 6 1 536.05 588.68 39.36 o 7 6 1 176.60 192.95 25.58 o 8 6 1 0.23 -12.20 12.20 o 9 6 1 32.77 18.99 15.69 o 10 6 1 0.38 -19.23 25.64 o -9 7 1 28.45 13.36 17.55 o -8 7 1 182.93 175.74 23.47 o -7 7 1 319.72 329.63 32.10 o -6 7 1 39.47 24.06 9.93 o -5 7 1 394.90 462.19 33.17 o -4 7 1 322.52 389.03 28.56 o -3 7 1 270.99 301.48 22.82 o -2 7 1 248.79 247.66 18.92 o -1 7 1 1082.65 1059.81 70.09 o 0 7 1 3005.67 3086.84 215.17 o 1 7 1 1229.86 1211.01 85.59 o 2 7 1 1495.71 1532.22 99.97 o 3 7 1 75.76 77.02 10.03 o 4 7 1 130.63 155.39 14.60 o 5 7 1 1209.80 1207.72 79.76 o 6 7 1 732.45 757.24 51.17 o 7 7 1 18.94 23.70 14.30 o 8 7 1 448.20 433.45 39.95 o 9 7 1 2.65 -15.22 15.37 o -8 8 1 2.20 -13.86 16.10 o -7 8 1 3.77 12.54 16.40 o -6 8 1 419.97 449.03 32.22 o -5 8 1 1038.21 1134.59 74.79 o -4 8 1 700.76 748.25 50.40 o -3 8 1 241.50 254.91 20.23 o -2 8 1 253.23 287.53 24.59 o -1 8 1 82.05 102.63 12.34 o 0 8 1 253.02 240.87 20.61 o 1 8 1 6.10 2.90 8.32 o 2 8 1 345.65 365.45 33.19 o 3 8 1 10.72 16.22 11.54 o 4 8 1 308.48 363.63 30.79 o 5 8 1 456.36 444.02 31.84 o 6 8 1 2.22 1.74 10.79 o 7 8 1 54.83 39.87 15.50 o 8 8 1 139.46 119.88 20.42 o -8 9 1 165.84 115.42 40.40 o -7 9 1 4.82 10.54 17.22 o -6 9 1 8.15 -7.71 12.19 o -5 9 1 117.03 120.45 16.13 o -4 9 1 814.59 901.55 65.33 o -3 9 1 293.83 320.30 52.10 o -2 9 1 157.94 191.58 23.18 o -1 9 1 73.51 80.51 13.79 o 0 9 1 451.82 528.12 39.32 o 1 9 1 1.69 0.29 10.04 o 2 9 1 18.63 21.29 10.38 o 3 9 1 32.81 12.39 17.87 o 4 9 1 4.58 -8.74 14.20 o 5 9 1 945.32 999.89 66.27 o 6 9 1 92.12 86.52 14.61 o 7 9 1 2.08 23.64 17.65 o -6 10 1 2.50 -12.86 18.92 o -5 10 1 155.94 159.73 22.07 o -4 10 1 255.01 309.15 51.18 o -3 10 1 110.91 128.17 19.18 o -2 10 1 57.88 67.94 15.43 o -1 10 1 358.91 423.58 48.39 o 0 10 1 25.10 35.50 10.92 o 1 10 1 261.62 289.58 33.08 o 2 10 1 718.13 810.32 75.32 o 3 10 1 27.65 8.84 12.08 o 4 10 1 2.06 2.46 12.46 o 5 10 1 27.78 -2.65 15.25 o 6 10 1 4.55 8.21 18.70 o -5 11 1 284.58 283.29 64.85 o -4 11 1 0.04 -15.29 15.29 o -3 11 1 185.43 195.30 23.61 o -2 11 1 60.00 52.82 22.09 o -1 11 1 127.52 142.46 27.05 o 0 11 1 43.08 28.34 12.49 o 1 11 1 19.74 18.97 11.93 o 2 11 1 39.25 28.90 14.22 o 3 11 1 402.39 426.15 86.76 o 4 11 1 131.16 77.95 18.66 o 5 11 1 46.86 37.56 17.99 o -3 12 1 3.74 -20.17 20.17 o -2 12 1 66.59 67.04 17.20 o -1 12 1 12.13 19.63 14.55 o 0 12 1 22.09 21.09 14.53 o 1 12 1 68.09 34.96 17.20 o 2 12 1 0.31 17.22 17.11 o 3 12 1 553.01 438.31 127.64 o -10 0 2 54.80 39.06 28.40 o -8 0 2 67.10 95.31 20.60 o -6 0 2 1083.66 1162.76 118.08 o -4 0 2 3797.03 3745.43 375.52 o -2 0 2 71908.23 102268.14 10233.34 o 0 0 2 324.75 214.15 24.24 o 2 0 2 6992.14 6574.59 557.76 o 4 0 2 1089.23 975.75 99.63 o 6 0 2 464.73 481.76 51.39 o 8 0 2 177.23 216.70 29.75 o 10 0 2 150.21 148.66 32.95 o -11 1 2 39.39 14.74 16.35 o -10 1 2 416.20 405.24 75.85 o -9 1 2 69.07 60.45 14.50 o -8 1 2 465.02 497.35 39.32 o -7 1 2 825.66 916.08 66.97 o -6 1 2 1016.78 1043.95 75.61 o -5 1 2 2.44 -6.19 6.19 o -4 1 2 844.34 788.95 57.28 o -3 1 2 5579.52 5103.93 306.24 o -2 1 2 147.84 135.39 9.47 o -1 1 2 318.04 287.34 20.99 o 0 1 2 9971.57 9806.15 625.41 o 1 1 2 6.95 -2.64 2.88 o 2 1 2 2634.64 2168.06 140.84 o 3 1 2 667.83 590.19 39.49 o 4 1 2 1.82 4.14 6.25 o 5 1 2 142.79 141.56 14.60 o 6 1 2 94.21 103.53 18.89 o 7 1 2 148.86 161.87 19.19 o 8 1 2 383.32 395.87 35.42 o 9 1 2 131.99 154.83 24.18 o 10 1 2 55.00 32.07 14.43 o 11 1 2 2.70 5.30 14.59 o -11 2 2 73.28 60.28 16.29 o -10 2 2 2.99 -10.78 12.56 o -9 2 2 94.94 89.86 16.79 o -8 2 2 292.31 321.19 29.63 o -7 2 2 219.40 237.45 20.91 o -6 2 2 597.46 644.61 47.78 o -5 2 2 65.52 53.71 7.17 o -4 2 2 4648.19 4475.68 268.32 o -3 2 2 4671.66 4525.54 271.66 o -2 2 2 56817.64 72561.55 4341.71 o -1 2 2 1328.02 1156.80 75.65 o 0 2 2 7707.58 6854.66 407.31 o 1 2 2 817.67 728.68 47.38 o 2 2 2 30.66 48.22 5.36 o 3 2 2 3441.59 3300.06 198.17 o 4 2 2 884.88 806.15 49.22 o 5 2 2 37.36 39.12 7.21 o 6 2 2 423.39 486.54 35.62 o 7 2 2 96.73 80.98 12.22 o 8 2 2 79.33 94.66 14.09 o 9 2 2 31.30 11.08 11.98 o 10 2 2 20.96 -6.43 12.80 o 11 2 2 67.02 13.52 15.73 o -11 3 2 89.49 63.41 18.95 o -10 3 2 116.81 99.90 23.89 o -9 3 2 34.02 39.35 13.18 o -8 3 2 31.02 11.31 10.66 o -7 3 2 2033.63 2270.00 162.03 o -6 3 2 484.30 468.44 32.29 o -5 3 2 4513.54 4535.99 272.27 o -4 3 2 165.42 164.30 11.91 o -3 3 2 3944.12 3785.95 227.32 o -2 3 2 11333.95 10814.94 647.50 o -1 3 2 1002.20 959.47 62.23 o 0 3 2 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