#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015601.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_2015601_Fobs loop_ _publ_author_name 'Belmar, Julio' 'Jim\'enez, Claudio' 'Ruiz-P\'erez, C.' 'Delgado, F. S.' 'Baggio, Ricardo' _publ_section_title ; A unique tautomer of 1-n-hexyl-3-phenyl-1H-pyrazol-5-ol ; _journal_coeditor_code GD3042 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o599 _journal_page_last o601 _journal_volume 62 _journal_year 2006 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.479 _cell_angle_gamma 90.000 _cell_length_a 10.0979 _cell_length_b 13.4026 _cell_length_c 10.6047 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gd3042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aldim in C c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.39 _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' 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 4923.41 4581.20 62.73 o 4 0 0 1900.16 1858.98 25.40 o 6 0 0 984.77 1032.77 18.26 o 8 0 0 157.72 168.16 10.49 o 10 0 0 11.66 -2.06 13.74 o 3 1 0 753.98 714.46 9.22 o 5 1 0 94.41 96.72 4.60 o 7 1 0 112.39 130.53 5.92 o 9 1 0 70.99 50.47 9.46 o 11 1 0 5.09 4.73 13.64 o 2 2 0 5855.04 5697.15 70.71 o 4 2 0 1086.58 1122.41 12.52 o 6 2 0 70.00 77.95 4.58 o 8 2 0 41.56 41.72 5.15 o 10 2 0 128.48 107.85 11.16 o 1 3 0 21283.80 22751.53 189.06 o 3 3 0 1188.59 1168.38 15.70 o 5 3 0 352.70 360.00 7.21 o 7 3 0 26.80 40.57 5.17 o 9 3 0 25.28 3.90 9.20 o 11 3 0 6.01 4.95 16.63 o 0 4 0 1162.55 1053.82 21.80 o 2 4 0 2384.27 2341.94 21.50 o 4 4 0 48.77 52.45 4.37 o 6 4 0 237.39 244.06 6.36 o 8 4 0 6.94 0.62 8.65 o 10 4 0 24.27 6.36 8.45 o 1 5 0 304.81 287.70 5.72 o 3 5 0 1137.72 1045.47 12.14 o 5 5 0 87.27 83.03 4.97 o 7 5 0 16.42 16.16 6.81 o 9 5 0 3.20 4.40 8.56 o 0 6 0 1.54 6.44 4.25 o 2 6 0 1287.07 1203.72 21.94 o 4 6 0 75.28 73.05 4.77 o 6 6 0 43.40 37.40 5.34 o 8 6 0 17.59 25.01 11.65 o 10 6 0 5.42 9.90 12.68 o 1 7 0 148.66 152.32 5.16 o 3 7 0 511.39 528.93 8.68 o 5 7 0 22.17 16.58 4.93 o 7 7 0 52.58 42.70 9.19 o 9 7 0 31.93 19.24 9.91 o 0 8 0 2.00 6.19 6.08 o 2 8 0 153.29 163.39 7.92 o 4 8 0 375.23 357.52 7.87 o 6 8 0 50.64 49.25 5.49 o 8 8 0 55.02 60.33 8.01 o 1 9 0 214.69 235.78 6.86 o 3 9 0 4.90 -0.68 4.58 o 5 9 0 90.38 95.43 5.89 o 7 9 0 38.07 38.70 8.66 o 9 9 0 10.54 21.53 10.87 o 0 10 0 110.51 126.44 8.26 o 2 10 0 7.86 2.87 7.33 o 4 10 0 184.14 195.68 7.34 o 6 10 0 13.79 20.12 9.66 o 8 10 0 50.09 39.87 8.84 o 1 11 0 131.37 127.55 7.00 o 3 11 0 317.36 309.23 8.52 o 5 11 0 391.13 355.04 14.20 o 7 11 0 10.47 18.63 10.31 o 0 12 0 9.89 12.29 8.63 o 2 12 0 84.81 76.26 10.42 o 4 12 0 75.19 74.26 10.31 o 6 12 0 3.29 2.96 8.04 o 1 13 0 38.72 31.32 7.97 o 3 13 0 33.46 3.38 9.46 o 5 13 0 123.33 137.86 11.86 o 0 14 0 12.48 32.53 14.51 o 2 14 0 86.10 130.71 15.84 o 4 14 0 112.20 128.33 17.12 o 1 15 0 9.26 11.33 15.78 o 3 15 0 95.04 94.96 18.77 o -11 1 1 4.90 8.11 9.71 o -9 1 1 287.84 297.16 15.37 o -7 1 1 296.21 283.36 6.72 o -5 1 1 133.97 140.51 4.85 o -3 1 1 337.35 297.79 4.21 o 3 1 1 70.85 71.85 2.79 o 5 1 1 7.38 6.62 3.74 o 7 1 1 176.69 168.77 6.44 o 9 1 1 135.34 149.78 11.27 o -10 2 1 42.51 45.12 9.00 o -8 2 1 193.75 175.70 7.18 o -6 2 1 474.70 480.35 8.06 o -4 2 1 292.56 250.44 5.42 o -2 2 1 3290.82 3049.76 27.45 o 2 2 1 1112.64 1037.42 11.29 o 4 2 1 100.43 95.70 4.45 o 6 2 1 4.49 -3.53 4.05 o 8 2 1 245.53 277.10 12.05 o 10 2 1 20.03 3.99 13.70 o -11 3 1 1.32 16.45 10.63 o -9 3 1 11.13 -1.52 8.56 o -7 3 1 83.82 81.89 5.39 o -5 3 1 844.42 890.43 11.22 o -3 3 1 1353.41 1248.64 12.85 o -1 3 1 2628.71 2325.27 21.56 o 1 3 1 25405.35 26611.88 446.33 o 3 3 1 4443.92 4512.13 38.94 o 5 3 1 33.21 30.55 3.79 o 7 3 1 54.38 52.56 5.76 o 9 3 1 26.79 24.72 9.24 o -10 4 1 22.59 12.03 10.25 o -8 4 1 556.03 551.83 11.57 o -6 4 1 3.93 8.44 4.25 o -4 4 1 85.89 83.56 4.39 o -2 4 1 1556.59 1458.69 14.44 o 0 4 1 293.41 312.13 5.26 o 2 4 1 4142.44 3978.33 34.57 o 4 4 1 112.77 136.28 5.07 o 6 4 1 69.84 58.82 5.24 o 8 4 1 5.69 5.10 12.05 o 10 4 1 35.53 81.05 11.34 o -11 5 1 13.91 14.06 20.61 o -9 5 1 60.65 29.53 13.67 o -7 5 1 391.11 430.46 8.92 o -5 5 1 340.34 374.01 7.42 o -3 5 1 423.24 387.79 6.87 o -1 5 1 38.43 38.88 3.89 o 1 5 1 282.18 273.58 5.75 o 3 5 1 1297.52 1290.35 14.38 o 5 5 1 87.90 92.71 5.29 o 7 5 1 103.49 93.57 5.89 o 9 5 1 10.37 1.80 7.71 o -10 6 1 16.76 23.66 14.97 o -8 6 1 54.49 48.83 9.31 o -6 6 1 95.99 96.20 5.45 o -4 6 1 929.62 922.08 15.45 o -2 6 1 7.10 18.07 5.70 o 0 6 1 224.69 206.52 6.02 o 2 6 1 5131.49 5356.58 46.40 o 4 6 1 197.82 193.63 5.82 o 6 6 1 16.27 14.72 5.46 o 8 6 1 16.07 10.60 10.06 o 10 6 1 32.90 13.08 11.16 o -9 7 1 50.71 49.72 26.49 o -7 7 1 17.49 13.70 6.96 o -5 7 1 55.33 49.49 4.92 o -3 7 1 449.44 487.19 8.74 o -1 7 1 6.10 6.98 3.91 o 1 7 1 212.04 211.42 8.19 o 3 7 1 277.14 245.71 6.48 o 5 7 1 292.98 314.68 7.66 o 7 7 1 84.93 84.03 8.49 o 9 7 1 20.51 35.17 9.76 o -10 8 1 35.83 60.12 16.12 o -8 8 1 29.08 16.07 21.28 o -6 8 1 93.05 98.64 6.12 o -4 8 1 105.34 101.81 5.25 o -2 8 1 87.06 91.72 4.40 o 0 8 1 155.95 153.57 5.07 o 2 8 1 266.78 268.11 6.17 o 4 8 1 1672.46 1601.90 18.48 o 6 8 1 182.58 168.62 12.29 o 8 8 1 61.55 51.62 10.28 o -9 9 1 47.63 58.13 10.15 o -7 9 1 21.16 20.56 9.69 o -5 9 1 105.94 86.46 5.53 o -3 9 1 75.15 79.05 5.01 o -1 9 1 362.43 338.75 12.10 o 1 9 1 93.46 84.92 4.67 o 3 9 1 23.84 32.67 4.99 o 5 9 1 243.16 254.89 8.08 o 7 9 1 6.88 5.25 10.31 o -8 10 1 3.84 38.24 10.53 o -6 10 1 64.96 46.03 12.75 o -4 10 1 45.61 46.29 6.18 o -2 10 1 367.77 386.94 7.96 o 0 10 1 2.78 2.58 4.07 o 2 10 1 84.47 86.16 6.07 o 4 10 1 440.22 413.21 10.28 o 6 10 1 123.01 123.40 10.64 o 8 10 1 13.20 26.06 10.63 o -7 11 1 21.08 40.69 14.09 o -5 11 1 14.68 14.24 9.10 o -3 11 1 127.85 108.31 6.46 o -1 11 1 195.56 190.64 6.85 o 1 11 1 15.35 13.86 5.03 o 3 11 1 162.32 171.05 8.23 o 5 11 1 365.35 395.35 14.79 o 7 11 1 16.18 20.27 11.20 o -6 12 1 40.49 44.52 14.65 o -4 12 1 83.13 84.34 10.30 o -2 12 1 16.48 21.45 8.73 o 0 12 1 108.43 92.89 7.39 o 2 12 1 62.03 75.83 8.52 o 4 12 1 131.59 128.40 11.25 o 6 12 1 1.14 2.01 10.45 o -5 13 1 1.30 0.73 14.09 o -3 13 1 192.95 206.99 16.52 o -1 13 1 121.57 134.76 10.92 o 1 13 1 26.51 27.11 8.72 o 3 13 1 117.62 81.98 15.54 o 5 13 1 34.30 7.98 14.77 o -4 14 1 135.10 112.15 11.66 o -2 14 1 238.80 250.82 12.09 o 0 14 1 85.47 82.85 14.29 o 2 14 1 86.90 88.08 11.66 o 4 14 1 8.74 20.39 15.03 o -3 15 1 55.25 51.27 12.10 o -1 15 1 102.94 110.55 12.23 o 1 15 1 53.55 47.51 13.83 o 3 15 1 90.22 109.32 16.90 o -10 0 2 70.56 57.07 14.15 o -8 0 2 24.35 26.54 11.35 o -6 0 2 397.11 444.25 10.38 o -4 0 2 190.31 219.69 5.23 o -2 0 2 9257.13 8643.64 84.95 o 0 0 2 318.44 293.41 3.97 o 2 0 2 1.85 -3.38 3.38 o 4 0 2 3134.02 3243.20 41.72 o 6 0 2 39.96 46.77 5.97 o 8 0 2 45.21 52.16 12.98 o -11 1 2 11.41 28.20 12.95 o -9 1 2 95.50 105.86 9.10 o -7 1 2 678.46 725.76 10.74 o -5 1 2 906.30 1026.52 10.35 o -3 1 2 2233.55 2119.71 15.69 o -1 1 2 12827.74 13501.90 166.09 o 1 1 2 813.38 715.95 6.23 o 3 1 2 682.91 672.26 6.73 o 5 1 2 132.01 126.44 4.93 o 7 1 2 22.77 15.91 8.55 o 9 1 2 12.60 11.78 11.72 o -10 2 2 10.98 5.98 9.34 o -8 2 2 2.39 0.47 4.77 o -6 2 2 718.95 742.02 8.79 o -4 2 2 683.00 710.90 7.82 o -2 2 2 185.83 170.07 3.18 o 0 2 2 12670.80 12324.24 118.75 o 2 2 2 322.55 327.01 4.82 o 4 2 2 136.57 151.65 4.11 o 6 2 2 208.97 237.55 6.69 o 8 2 2 49.41 44.03 16.57 o 10 2 2 11.56 6.00 9.94 o -11 3 2 34.46 42.21 24.35 o -9 3 2 84.36 66.60 12.56 o -7 3 2 122.34 120.60 4.23 o -5 3 2 567.93 598.99 7.56 o -3 3 2 213.88 205.41 5.15 o -1 3 2 448.80 420.22 10.58 o 1 3 2 4008.18 3999.12 33.92 o 3 3 2 243.57 246.02 5.42 o 5 3 2 68.53 65.18 3.53 o 7 3 2 111.83 118.98 6.74 o 9 3 2 2.14 -9.76 9.76 o -10 4 2 0.75 5.01 9.39 o -8 4 2 73.83 72.30 4.46 o -6 4 2 171.63 173.13 7.33 o -4 4 2 2584.68 2616.05 27.30 o -2 4 2 579.71 522.60 7.51 o 0 4 2 5346.25 5337.10 62.73 o 2 4 2 313.36 324.99 6.13 o 4 4 2 63.65 66.95 4.53 o 6 4 2 156.38 160.28 4.86 o 8 4 2 111.30 87.37 8.06 o 10 4 2 34.20 51.17 16.14 o -9 5 2 142.28 145.14 12.04 o -7 5 2 14.22 16.92 4.78 o -5 5 2 257.39 254.57 6.31 o -3 5 2 31.15 32.77 4.36 o -1 5 2 330.82 306.60 5.63 o 1 5 2 2201.56 2224.14 20.95 o 3 5 2 1045.28 1055.62 12.82 o 5 5 2 782.37 742.56 11.19 o 7 5 2 253.66 236.27 8.05 o 9 5 2 48.14 19.63 9.94 o -10 6 2 7.89 -8.48 13.33 o -8 6 2 4.72 6.07 7.27 o -6 6 2 59.78 57.99 4.64 o -4 6 2 838.52 906.34 11.67 o -2 6 2 381.06 387.52 7.90 o 0 6 2 1024.80 1000.76 11.48 o 2 6 2 4017.69 3984.51 38.01 o 4 6 2 275.27 290.02 7.00 o 6 6 2 14.69 28.93 7.28 o 8 6 2 29.47 35.48 10.25 o -9 7 2 36.99 18.68 14.25 o -7 7 2 195.81 213.72 14.28 o -5 7 2 484.17 532.23 9.31 o -3 7 2 453.46 463.48 7.82 o -1 7 2 194.34 179.66 6.00 o 1 7 2 809.30 809.40 12.29 o 3 7 2 568.80 550.33 9.19 o 5 7 2 113.25 120.80 5.60 o 7 7 2 129.25 146.01 10.98 o 9 7 2 5.30 5.20 10.14 o -10 8 2 46.19 49.73 11.26 o -8 8 2 20.80 9.51 12.60 o -6 8 2 276.06 308.36 8.53 o -4 8 2 87.47 89.45 5.85 o -2 8 2 125.95 110.47 4.85 o 0 8 2 142.49 156.44 5.39 o 2 8 2 53.76 48.87 4.79 o 4 8 2 145.00 146.30 6.45 o 6 8 2 207.68 206.94 10.35 o 8 8 2 4.85 22.34 9.51 o -9 9 2 20.88 33.29 10.60 o -7 9 2 8.36 9.01 12.07 o -5 9 2 1.95 -5.11 5.38 o -3 9 2 47.97 43.70 4.94 o -1 9 2 43.21 31.38 4.08 o 1 9 2 103.33 104.32 5.35 o 3 9 2 708.33 734.08 12.64 o 5 9 2 190.47 173.84 9.20 o 7 9 2 6.57 0.60 9.64 o -8 10 2 12.32 -7.88 14.95 o -6 10 2 52.29 49.35 9.62 o -4 10 2 12.47 16.56 25.98 o -2 10 2 12.65 22.95 8.31 o 0 10 2 82.91 93.13 5.30 o 2 10 2 25.44 22.07 5.64 o 4 10 2 38.29 34.22 8.78 o 6 10 2 23.35 17.81 12.09 o -7 11 2 42.05 52.94 10.61 o -5 11 2 22.22 11.13 8.99 o -3 11 2 66.45 69.21 7.02 o -1 11 2 93.13 101.58 5.92 o 1 11 2 130.45 132.86 7.43 o 3 11 2 43.97 47.76 8.76 o 5 11 2 29.68 26.79 8.06 o 7 11 2 5.46 8.23 9.82 o -6 12 2 13.80 4.50 9.59 o -4 12 2 115.71 133.66 11.27 o -2 12 2 38.49 30.92 11.67 o 0 12 2 147.18 154.90 7.86 o 2 12 2 115.82 113.33 8.90 o 4 12 2 257.47 234.07 12.12 o 6 12 2 67.31 73.25 11.77 o -5 13 2 32.44 58.04 14.15 o -3 13 2 20.38 11.00 15.46 o -1 13 2 34.62 57.67 16.78 o 1 13 2 12.15 24.84 9.01 o 3 13 2 50.49 64.66 9.31 o 5 13 2 25.39 37.47 15.03 o -2 14 2 13.50 20.85 8.58 o 0 14 2 179.24 208.88 13.46 o 2 14 2 60.16 57.31 14.40 o 4 14 2 24.54 12.23 10.49 o -3 15 2 8.64 17.89 16.19 o -1 15 2 40.00 57.66 11.38 o 1 15 2 108.61 146.44 11.59 o -11 1 3 1.39 12.09 8.06 o -9 1 3 96.85 116.63 6.14 o -7 1 3 119.26 106.26 4.23 o -5 1 3 655.18 764.89 8.47 o -3 1 3 2323.47 2211.64 17.21 o -1 1 3 971.30 910.54 9.22 o 1 1 3 826.07 772.31 6.92 o 3 1 3 341.87 341.43 4.87 o 5 1 3 27.65 28.21 4.18 o 7 1 3 19.54 14.57 4.63 o 9 1 3 1.01 6.26 7.23 o -10 2 3 21.29 14.99 13.12 o -8 2 3 251.78 265.27 7.05 o -6 2 3 401.98 409.34 6.17 o -4 2 3 402.27 412.60 8.61 o -2 2 3 998.88 969.76 8.75 o 0 2 3 46.69 49.96 2.68 o 2 2 3 34.40 43.64 3.03 o 4 2 3 680.20 696.15 7.58 o 6 2 3 213.51 207.35 5.06 o 8 2 3 169.65 168.06 11.51 o -11 3 3 2.25 -10.40 10.78 o -9 3 3 175.75 204.62 6.20 o -7 3 3 137.22 116.71 5.29 o -5 3 3 86.72 108.66 3.96 o -3 3 3 125.91 123.92 3.43 o -1 3 3 3389.70 3361.71 33.37 o 1 3 3 30.62 26.91 2.91 o 3 3 3 270.48 296.07 5.33 o 5 3 3 209.82 223.50 7.25 o 7 3 3 78.90 80.61 7.77 o 9 3 3 2.53 17.00 10.85 o -10 4 3 31.46 32.52 4.74 o -8 4 3 125.59 123.27 4.97 o -6 4 3 54.29 67.09 3.74 o -4 4 3 2241.22 2391.80 22.33 o -2 4 3 1282.97 1252.07 16.34 o 0 4 3 1319.60 1287.36 12.74 o 2 4 3 189.35 197.05 5.05 o 4 4 3 194.78 190.06 5.02 o 6 4 3 60.50 60.15 4.74 o 8 4 3 19.46 10.13 9.18 o -11 5 3 17.49 8.74 9.73 o -9 5 3 83.81 71.85 5.59 o -7 5 3 277.09 304.25 8.04 o -5 5 3 277.08 291.08 6.32 o -3 5 3 132.77 147.93 4.96 o -1 5 3 28.87 23.30 3.09 o 1 5 3 1921.27 1828.94 17.90 o 3 5 3 201.06 189.57 5.38 o 5 5 3 163.33 146.25 5.12 o 7 5 3 79.67 71.78 6.34 o 9 5 3 85.79 104.33 15.65 o -10 6 3 76.24 66.80 10.58 o -8 6 3 148.34 127.03 6.01 o -6 6 3 76.07 92.14 5.37 o -4 6 3 5.36 5.23 4.65 o -2 6 3 1014.59 1022.96 11.67 o 0 6 3 105.87 134.80 4.53 o 2 6 3 1205.29 1166.48 14.44 o 4 6 3 342.11 313.28 7.22 o 6 6 3 244.70 226.60 7.19 o 8 6 3 32.98 8.32 14.27 o -9 7 3 2.51 3.71 5.45 o -7 7 3 219.73 206.97 9.81 o -5 7 3 175.05 200.48 6.26 o -3 7 3 358.98 362.59 7.05 o -1 7 3 344.30 322.64 6.25 o 1 7 3 1100.56 1179.29 13.73 o 3 7 3 324.34 363.30 9.66 o 5 7 3 199.86 182.30 6.81 o 7 7 3 7.30 -2.39 6.42 o -10 8 3 23.85 11.10 8.99 o -8 8 3 4.48 4.93 6.34 o -6 8 3 312.39 317.81 11.19 o -4 8 3 35.53 37.94 4.83 o -2 8 3 464.11 470.43 9.18 o 0 8 3 363.91 354.43 8.39 o 2 8 3 615.72 632.59 10.04 o 4 8 3 290.30 313.02 8.86 o 6 8 3 21.44 18.94 25.30 o 8 8 3 10.77 -6.09 14.83 o -9 9 3 26.75 23.22 10.47 o -7 9 3 36.76 25.22 16.46 o -5 9 3 82.74 88.93 6.15 o -3 9 3 897.37 928.26 12.70 o -1 9 3 492.50 519.15 8.84 o 1 9 3 529.81 553.17 9.52 o 3 9 3 1466.79 1445.83 19.21 o 5 9 3 272.67 251.49 12.30 o 7 9 3 6.25 11.05 8.83 o -8 10 3 0.92 15.27 10.74 o -6 10 3 172.12 169.64 10.11 o -4 10 3 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