#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:26:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181236 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231434.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_2231434_Fobs loop_ _publ_author_name 'Asiri, Abdullah M.' 'Al-Youbi, Abdulrahman O.' 'Faidallah, Hassan M.' 'Ng, Seik Weng' _publ_section_title ; 5-Hydroxy-3-phenyl-5-trifluoromethyl-4,5-dihydro-1H-pyrazole ; _journal_coeditor_code BT5617 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2442 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.139 _cell_angle_gamma 90.000 _cell_length_a 9.1000 _cell_length_b 5.4032 _cell_length_c 10.4515 _exptl_crystal_F_000 236.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file bt5617Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21 727 Friedel pairs merged' _shelx_refln_list_code 4 _shelx_f_calc_maximum 76.06 _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+1/2, -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 33.18 27.20 7.49 o 2 0 0 5784.46 5434.22 26.06 o 3 0 0 99.10 97.79 2.94 o 4 0 0 112.46 93.91 3.32 o 5 0 0 54.76 52.88 2.46 o 6 0 0 9.05 29.91 2.25 o 7 0 0 12.85 36.16 3.54 o 8 0 0 53.56 60.15 5.28 o 9 0 0 5.39 4.11 2.38 o 10 0 0 80.55 92.81 5.99 o 11 0 0 7.21 5.42 4.33 o 1 1 0 955.32 926.93 5.79 o 2 1 0 815.46 802.97 5.97 o 3 1 0 127.07 133.01 3.41 o 4 1 0 442.36 442.06 4.85 o 5 1 0 569.29 590.15 6.67 o 6 1 0 35.10 35.53 1.76 o 7 1 0 2.05 2.31 1.21 o 8 1 0 60.46 61.25 3.74 o 9 1 0 218.17 241.30 7.54 o 10 1 0 58.80 64.93 4.00 o 11 1 0 54.82 55.82 5.89 o 0 2 0 145.66 156.95 5.28 o 1 2 0 815.80 835.36 6.91 o 2 2 0 275.57 280.16 4.75 o 3 2 0 351.23 351.34 4.60 o 4 2 0 529.46 543.92 5.30 o 5 2 0 63.03 64.39 2.43 o 6 2 0 163.88 169.57 4.94 o 7 2 0 227.84 214.28 8.07 o 8 2 0 47.68 45.56 4.36 o 9 2 0 50.64 44.56 3.33 o 10 2 0 58.06 54.69 4.74 o 1 3 0 591.72 636.63 8.52 o 2 3 0 316.45 329.65 4.36 o 3 3 0 357.44 398.81 7.22 o 4 3 0 82.33 92.32 3.93 o 5 3 0 21.75 18.74 2.86 o 6 3 0 61.63 50.56 3.68 o 7 3 0 30.60 26.32 2.15 o 8 3 0 29.15 26.82 2.69 o 9 3 0 0.52 5.00 2.05 o 10 3 0 13.87 20.00 4.11 o 0 4 0 143.80 158.20 6.27 o 1 4 0 52.87 55.38 2.48 o 2 4 0 372.56 392.50 4.93 o 3 4 0 246.47 174.35 52.50 o 4 4 0 10.50 12.24 1.96 o 5 4 0 67.24 69.08 3.94 o 6 4 0 72.32 74.27 4.34 o 7 4 0 47.76 51.26 3.05 o 8 4 0 13.92 14.97 2.57 o 9 4 0 31.20 26.24 4.92 o 1 5 0 5.43 5.93 1.35 o 2 5 0 26.81 22.99 1.71 o 3 5 0 59.70 61.22 4.57 o 4 5 0 8.12 8.23 3.16 o 5 5 0 27.82 23.94 2.70 o 6 5 0 2.05 1.47 1.54 o 7 5 0 5.13 3.69 3.06 o 0 6 0 58.41 57.09 4.86 o 1 6 0 4.44 2.56 1.72 o 2 6 0 10.94 11.75 2.55 o 3 6 0 18.28 19.58 3.22 o 4 6 0 72.94 82.22 6.05 o 5 6 0 12.06 20.57 3.53 o -11 0 1 0.68 4.91 5.10 o -10 0 1 52.57 67.75 10.29 o -9 0 1 0.81 1.11 2.77 o -8 0 1 166.54 163.13 8.03 o -7 0 1 4.79 2.28 0.98 o -6 0 1 21.79 26.25 2.30 o -5 0 1 36.09 35.04 2.27 o -4 0 1 57.29 53.37 2.43 o -3 0 1 4.38 2.78 0.83 o -2 0 1 963.98 880.29 12.95 o -1 0 1 38.17 36.95 2.00 o 1 0 1 213.56 204.15 6.29 o 2 0 1 1457.73 1403.84 7.82 o 3 0 1 10.63 15.21 1.27 o 4 0 1 10.02 9.49 1.76 o 5 0 1 7.30 6.09 1.28 o 6 0 1 34.77 37.79 2.84 o 7 0 1 1.83 2.15 1.29 o 8 0 1 59.60 56.34 3.56 o 9 0 1 1.91 3.47 2.02 o 10 0 1 14.52 14.96 2.98 o -11 1 1 29.19 38.00 8.92 o -10 1 1 16.57 10.81 2.60 o -9 1 1 149.39 150.26 7.57 o -8 1 1 349.14 360.65 9.61 o -7 1 1 11.61 10.71 1.78 o -6 1 1 2.24 4.01 0.97 o -5 1 1 38.53 40.28 1.97 o -4 1 1 957.70 933.70 6.83 o -3 1 1 120.42 123.62 2.31 o -2 1 1 191.88 178.41 2.71 o -1 1 1 2817.05 2694.34 8.44 o 0 1 1 997.40 979.51 5.22 o 1 1 1 2464.48 2375.29 7.40 o 2 1 1 3885.24 3787.15 9.46 o 3 1 1 758.48 779.86 5.61 o 4 1 1 874.89 893.74 6.40 o 5 1 1 553.13 561.32 9.70 o 6 1 1 284.48 264.65 5.23 o 7 1 1 41.27 38.78 2.58 o 8 1 1 101.92 103.46 3.71 o 9 1 1 37.82 30.94 2.78 o 10 1 1 16.10 14.20 2.29 o -11 2 1 37.56 29.46 8.03 o -10 2 1 123.07 128.19 7.79 o -9 2 1 111.46 110.13 6.71 o -8 2 1 113.09 113.91 6.71 o -7 2 1 65.80 66.17 3.90 o -6 2 1 49.52 47.87 3.11 o -5 2 1 269.38 277.61 5.03 o -4 2 1 3.65 3.48 0.64 o -3 2 1 619.48 630.94 6.70 o -2 2 1 58.69 55.51 1.60 o -1 2 1 230.69 233.93 3.24 o 0 2 1 235.70 240.96 3.39 o 1 2 1 1862.37 1917.22 14.00 o 2 2 1 215.81 232.23 3.03 o 3 2 1 479.44 512.41 5.31 o 4 2 1 640.96 651.25 6.76 o 5 2 1 183.82 185.86 3.38 o 6 2 1 127.97 132.35 3.29 o 7 2 1 0.93 -0.63 1.03 o 8 2 1 7.45 9.18 3.46 o 9 2 1 78.83 83.83 5.47 o 10 2 1 1.15 -2.63 2.28 o -10 3 1 25.33 26.37 3.90 o -9 3 1 3.48 -0.51 2.05 o -8 3 1 15.33 15.61 2.33 o -7 3 1 219.40 212.34 5.05 o -6 3 1 82.10 88.17 2.83 o -5 3 1 285.55 268.09 5.15 o -4 3 1 29.61 28.53 1.57 o -3 3 1 174.14 180.36 3.55 o -2 3 1 466.36 492.42 8.59 o -1 3 1 645.61 694.47 10.96 o 0 3 1 42.66 44.70 2.15 o 1 3 1 446.93 475.54 5.91 o 2 3 1 35.16 37.03 1.91 o 3 3 1 164.92 169.83 3.90 o 4 3 1 89.97 97.01 3.14 o 5 3 1 189.67 197.06 6.69 o 6 3 1 19.67 14.46 1.83 o 7 3 1 3.07 0.83 1.21 o 8 3 1 10.60 10.39 3.34 o 9 3 1 37.98 38.89 3.46 o -9 4 1 16.76 14.20 3.34 o -8 4 1 3.50 4.81 2.50 o -7 4 1 23.42 23.65 3.31 o -6 4 1 82.28 84.32 6.14 o -5 4 1 35.06 34.83 3.23 o -4 4 1 97.06 99.87 5.20 o -3 4 1 131.12 138.04 3.93 o -2 4 1 75.56 77.31 2.82 o -1 4 1 210.92 227.40 5.43 o 0 4 1 7.10 6.78 1.12 o 1 4 1 124.90 131.12 2.88 o 2 4 1 209.90 214.55 4.56 o 3 4 1 197.78 205.08 5.36 o 4 4 1 27.91 16.06 7.16 o 5 4 1 40.91 35.57 4.14 o 6 4 1 7.29 8.18 1.94 o 7 4 1 2.25 1.25 1.34 o 8 4 1 21.79 23.29 3.07 o -8 5 1 0.88 1.21 3.08 o -7 5 1 4.96 5.50 2.32 o -6 5 1 8.49 7.53 2.13 o -5 5 1 9.95 11.27 2.33 o -4 5 1 85.08 78.24 4.81 o -3 5 1 30.20 30.96 1.78 o -2 5 1 64.81 65.22 2.91 o -1 5 1 109.10 105.57 3.58 o 0 5 1 70.77 60.48 2.86 o 1 5 1 2.06 2.14 0.89 o 2 5 1 230.01 231.66 6.36 o 3 5 1 122.84 113.51 7.64 o 4 5 1 59.91 56.97 5.95 o 5 5 1 37.51 40.91 4.38 o 6 5 1 10.97 12.72 2.83 o 7 5 1 75.07 98.18 6.77 o -6 6 1 7.74 10.07 3.84 o -5 6 1 10.61 5.26 3.20 o -4 6 1 1.77 -0.20 2.65 o -3 6 1 29.30 28.39 2.91 o -2 6 1 11.47 11.11 1.98 o -1 6 1 56.32 55.63 3.58 o 0 6 1 5.98 2.83 1.78 o 1 6 1 73.68 67.60 7.47 o 2 6 1 35.10 40.78 4.12 o 3 6 1 5.97 4.56 3.97 o 4 6 1 10.01 10.57 2.78 o 5 6 1 3.13 3.06 2.51 o -11 0 2 7.40 2.79 4.50 o -10 0 2 78.37 105.83 11.90 o -9 0 2 6.25 14.37 5.16 o -8 0 2 322.40 324.03 10.64 o -7 0 2 5.72 3.53 2.23 o -6 0 2 573.88 590.12 11.63 o -5 0 2 4.96 4.36 1.34 o -4 0 2 1264.76 1261.64 13.55 o -3 0 2 22.67 19.76 1.63 o -2 0 2 2182.20 2093.11 20.67 o -1 0 2 22.88 19.78 2.10 o 0 0 2 995.63 954.31 12.38 o 1 0 2 0.61 0.80 0.65 o 2 0 2 2068.16 1987.56 17.82 o 3 0 2 66.18 57.70 2.05 o 4 0 2 193.25 194.57 4.24 o 5 0 2 27.44 26.47 2.19 o 6 0 2 116.59 105.78 4.58 o 7 0 2 0.48 -0.23 1.06 o 8 0 2 15.23 17.88 2.92 o 9 0 2 27.35 29.02 10.21 o 10 0 2 210.57 229.06 11.17 o -11 1 2 15.85 18.08 4.69 o -10 1 2 15.31 15.24 4.00 o -9 1 2 37.90 40.75 5.28 o -8 1 2 43.96 44.79 3.61 o -7 1 2 89.99 96.27 3.94 o -6 1 2 199.48 206.66 3.98 o -5 1 2 71.73 67.77 2.24 o -4 1 2 72.84 75.15 2.03 o -3 1 2 218.53 213.58 3.60 o -2 1 2 614.72 611.70 6.48 o -1 1 2 136.05 134.45 1.56 o 0 1 2 486.54 454.15 3.15 o 1 1 2 469.05 454.52 2.83 o 2 1 2 208.95 188.50 2.18 o 3 1 2 19.94 23.21 1.10 o 4 1 2 126.81 127.21 2.73 o 5 1 2 78.26 80.25 2.50 o 6 1 2 206.72 214.49 4.77 o 7 1 2 68.99 68.56 2.91 o 8 1 2 15.75 12.72 1.89 o 9 1 2 4.93 1.81 1.55 o 10 1 2 0.62 2.77 2.61 o -11 2 2 81.27 78.47 11.65 o -10 2 2 68.10 62.66 8.45 o -9 2 2 10.01 11.26 2.28 o -8 2 2 10.88 9.89 2.72 o -7 2 2 6.18 5.66 1.37 o -6 2 2 48.94 46.38 3.35 o -5 2 2 93.34 98.73 2.31 o -4 2 2 25.69 23.07 1.18 o -3 2 2 427.11 427.94 6.62 o -2 2 2 351.41 351.93 3.69 o -1 2 2 93.09 87.90 1.69 o 0 2 2 269.35 270.38 3.73 o 1 2 2 173.85 196.31 2.13 o 2 2 2 190.40 214.39 2.86 o 3 2 2 1304.40 1361.70 15.92 o 4 2 2 403.10 416.08 5.36 o 5 2 2 45.78 49.39 1.90 o 6 2 2 67.04 66.24 2.28 o 7 2 2 5.06 4.82 1.29 o 8 2 2 11.01 7.86 1.76 o 9 2 2 5.39 2.98 1.87 o 10 2 2 5.94 3.94 2.06 o -10 3 2 70.66 77.73 7.66 o -9 3 2 30.69 26.71 4.81 o -8 3 2 27.29 26.94 2.61 o -7 3 2 136.34 141.83 5.59 o -6 3 2 231.98 240.39 4.56 o -5 3 2 26.36 22.22 1.31 o -4 3 2 152.68 146.56 4.45 o -3 3 2 164.18 160.05 3.75 o -2 3 2 471.00 489.59 6.34 o -1 3 2 11.90 11.98 0.92 o 0 3 2 112.90 108.91 4.52 o 1 3 2 204.87 209.57 3.70 o 2 3 2 138.21 152.59 3.62 o 3 3 2 93.25 98.50 3.37 o 4 3 2 175.70 189.99 4.63 o 5 3 2 286.17 279.51 7.87 o 6 3 2 106.64 108.40 5.73 o 7 3 2 121.43 119.05 4.49 o 8 3 2 111.11 107.36 5.08 o 9 3 2 3.27 3.81 1.91 o -9 4 2 0.80 -0.52 3.64 o -8 4 2 20.99 19.10 5.46 o -7 4 2 71.02 68.61 5.06 o -6 4 2 119.46 110.34 3.73 o -5 4 2 237.08 228.60 5.75 o -4 4 2 147.54 149.46 3.96 o -3 4 2 94.03 96.50 3.05 o -2 4 2 48.95 44.92 2.11 o -1 4 2 0.50 0.81 0.74 o 0 4 2 25.98 28.47 1.48 o 1 4 2 286.73 293.54 5.86 o 2 4 2 71.71 74.49 2.65 o 3 4 2 285.18 288.35 8.42 o 4 4 2 190.90 191.54 6.55 o 5 4 2 41.92 39.01 3.69 o 6 4 2 65.32 60.39 3.83 o 7 4 2 65.69 60.57 4.16 o 8 4 2 17.21 14.88 3.10 o -8 5 2 12.61 11.43 3.77 o -7 5 2 34.18 35.87 4.40 o -6 5 2 24.34 21.89 3.22 o -5 5 2 48.61 51.42 4.37 o -4 5 2 35.47 36.32 4.21 o -3 5 2 54.89 62.44 2.70 o -2 5 2 139.08 144.92 3.85 o -1 5 2 56.52 53.89 2.30 o 0 5 2 437.03 443.16 7.04 o 1 5 2 10.61 9.50 1.01 o 2 5 2 196.26 200.10 5.25 o 3 5 2 0.35 0.65 1.16 o 4 5 2 19.24 22.32 3.26 o 5 5 2 1.86 0.56 1.91 o 6 5 2 20.45 29.03 4.63 o 7 5 2 35.86 33.60 7.84 o -6 6 2 2.84 4.79 3.32 o -5 6 2 18.32 19.84 2.77 o -4 6 2 0.36 -0.21 1.34 o -3 6 2 38.21 39.18 3.32 o -2 6 2 50.22 51.31 3.56 o -1 6 2 29.39 26.28 2.96 o 0 6 2 7.57 7.95 2.26 o 1 6 2 7.85 6.19 2.31 o 2 6 2 36.50 38.06 4.23 o 3 6 2 2.77 1.23 2.81 o 4 6 2 14.26 17.37 3.23 o 5 6 2 104.25 106.04 8.52 o -11 0 3 15.94 18.80 6.72 o -10 0 3 23.01 17.52 6.29 o -9 0 3 0.22 4.28 4.02 o -8 0 3 12.04 11.83 2.76 o -7 0 3 18.08 19.04 2.76 o -6 0 3 21.47 31.79 4.69 o -5 0 3 47.76 35.10 2.81 o -4 0 3 58.74 61.22 3.14 o -3 0 3 17.69 17.06 2.53 o -2 0 3 1450.46 1407.72 13.62 o -1 0 3 284.69 267.88 8.29 o 0 0 3 1556.09 1532.51 19.25 o 1 0 3 6.29 6.80 1.18 o 2 0 3 1548.87 1452.17 14.08 o 3 0 3 75.03 70.94 2.25 o 4 0 3 31.83 38.37 2.25 o 5 0 3 0.24 0.65 0.89 o 6 0 3 6.90 11.73 1.77 o 7 0 3 11.24 10.75 1.85 o 8 0 3 17.76 14.37 3.33 o 9 0 3 6.06 4.63 2.71 o 10 0 3 1.94 5.75 3.14 o -11 1 3 6.77 -0.78 3.13 o -10 1 3 32.77 39.68 5.42 o -9 1 3 5.12 2.37 2.56 o -8 1 3 6.02 6.39 2.74 o -7 1 3 43.98 39.35 3.38 o -6 1 3 512.09 522.83 7.14 o -5 1 3 448.34 484.01 5.52 o -4 1 3 124.77 135.23 2.87 o -3 1 3 216.23 248.08 4.42 o -2 1 3 111.50 109.66 2.36 o -1 1 3 103.29 95.16 1.65 o 0 1 3 187.53 192.90 2.28 o 1 1 3 989.48 982.81 4.46 o 2 1 3 961.16 974.77 8.96 o 3 1 3 249.78 258.98 3.97 o 4 1 3 74.64 72.02 1.96 o 5 1 3 375.37 393.69 5.06 o 6 1 3 122.58 125.90 3.77 o 7 1 3 213.53 217.51 4.85 o 8 1 3 7.43 3.19 1.51 o 9 1 3 10.30 11.14 2.08 o 10 1 3 4.25 2.27 3.66 o -11 2 3 50.46 48.55 6.84 o -10 2 3 7.33 5.38 3.29 o -9 2 3 1.79 3.04 3.62 o -8 2 3 116.55 112.62 5.64 o -7 2 3 54.56 53.34 3.69 o -6 2 3 232.66 242.52 7.58 o -5 2 3 28.00 29.95 1.77 o -4 2 3 55.27 61.98 2.66 o -3 2 3 327.04 348.95 5.19 o -2 2 3 172.44 173.65 2.80 o -1 2 3 402.64 406.18 3.84 o 0 2 3 360.85 376.49 3.64 o 1 2 3 39.97 38.92 1.14 o 2 2 3 54.04 46.57 1.35 o 3 2 3 342.47 348.77 4.87 o 4 2 3 27.41 27.73 1.19 o 5 2 3 68.42 64.05 2.17 o 6 2 3 142.55 145.59 4.39 o 7 2 3 56.31 46.37 3.38 o 8 2 3 41.19 42.94 3.58 o 9 2 3 11.39 8.13 2.88 o -10 3 3 61.05 60.63 6.67 o -9 3 3 6.53 3.70 2.94 o -8 3 3 79.37 79.34 6.63 o -7 3 3 29.30 29.42 2.58 o -6 3 3 137.65 138.25 3.96 o -5 3 3 83.23 87.79 3.30 o -4 3 3 257.05 241.95 4.67 o -3 3 3 220.26 234.44 5.32 o -2 3 3 63.35 69.77 2.03 o -1 3 3 30.83 26.29 1.60 o 0 3 3 192.99 202.51 4.09 o 1 3 3 28.50 22.63 1.86 o 2 3 3 121.47 126.59 2.95 o 3 3 3 274.12 272.01 4.05 o 4 3 3 127.59 121.25 3.48 o 5 3 3 69.49 60.32 3.41 o 6 3 3 105.93 113.19 4.31 o 7 3 3 6.07 6.53 2.13 o 8 3 3 51.00 48.86 4.50 o 9 3 3 1.06 -2.06 3.15 o -9 4 3 7.94 10.85 3.52 o -8 4 3 118.55 102.79 8.13 o -7 4 3 30.47 36.86 3.79 o -6 4 3 66.95 67.61 4.84 o -5 4 3 100.25 91.02 3.88 o -4 4 3 51.30 50.36 1.83 o -3 4 3 33.70 34.28 1.55 o -2 4 3 49.34 46.23 1.87 o -1 4 3 37.54 36.08 1.40 o 0 4 3 3.01 1.47 1.52 o 1 4 3 235.09 209.76 6.35 o 2 4 3 121.50 102.68 8.24 o 3 4 3 121.58 125.77 5.98 o 4 4 3 297.00 296.26 6.92 o 5 4 3 20.29 16.46 2.73 o 6 4 3 7.05 8.67 1.87 o 7 4 3 94.61 90.48 15.06 o 8 4 3 45.77 37.08 6.41 o -8 5 3 31.79 35.97 5.64 o -7 5 3 30.88 32.69 4.08 o -6 5 3 27.15 20.58 3.22 o -5 5 3 58.82 63.80 4.83 o -4 5 3 82.42 74.56 5.14 o -3 5 3 180.42 178.02 9.82 o -2 5 3 162.15 120.07 40.69 o -1 5 3 244.82 219.50 9.14 o 0 5 3 21.52 23.09 1.88 o 1 5 3 18.22 13.12 1.28 o 2 5 3 10.72 13.42 2.55 o 3 5 3 34.65 34.24 3.70 o 4 5 3 0.04 1.31 2.61 o 5 5 3 4.26 7.23 2.30 o 6 5 3 2.81 2.52 2.75 o -6 6 3 18.75 21.17 6.41 o -5 6 3 4.44 0.24 1.97 o -4 6 3 1.27 2.67 1.98 o -3 6 3 3.22 2.31 1.67 o -2 6 3 4.55 3.90 2.69 o -1 6 3 182.36 179.96 7.85 o 0 6 3 47.02 52.79 4.86 o 1 6 3 97.26 99.73 6.09 o 2 6 3 9.07 7.46 2.47 o 3 6 3 17.19 22.94 3.69 o 4 6 3 29.31 35.15 4.44 o -11 0 4 0.69 1.85 4.45 o -10 0 4 33.74 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