#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181264 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234289.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_2234289_Fobs loop_ _publ_author_name 'Abdel-Aziz, Hatem A.' 'Ghabbour, Hazem A.' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' _publ_section_title ; 3-Acetyl-5-phenyl-1-p-tolyl-1H-pyrazole-4-carbonitrile ; _journal_coeditor_code IS5093 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1167 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.684 _cell_angle_gamma 90.000 _cell_length_a 10.2433 _cell_length_b 10.6467 _cell_length_c 15.7547 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.8508 _cod_data_source_file is5093Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' drhatem10cnew_0m in P2(1)/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.77 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 10137.54 7735.34 553.96 o 2 0 0 5162.76 4774.82 342.04 o 3 0 0 1382.99 1489.27 106.86 o 4 0 0 8.39 9.37 0.94 o 5 0 0 659.77 721.44 52.06 o 6 0 0 694.62 684.63 49.55 o 8 0 0 513.90 519.05 14.58 o 9 0 0 327.23 367.22 10.46 o 10 0 0 30.23 34.05 1.37 o 11 0 0 109.06 120.56 3.53 o 1 1 0 442.35 425.46 24.26 o 2 1 0 68.64 64.06 2.84 o 3 1 0 0.42 3.64 0.30 o 4 1 0 1266.09 1270.11 50.61 o 5 1 0 544.27 593.66 19.83 o 6 1 0 40.19 26.84 2.69 o 7 1 0 33.82 27.55 2.97 o 8 1 0 2.98 3.50 0.53 o 9 1 0 16.53 17.96 0.73 o 10 1 0 1.39 2.13 0.39 o 11 1 0 44.83 57.34 1.46 o 0 2 0 5018.06 4084.94 292.60 o 1 2 0 1272.14 1147.89 58.15 o 2 2 0 2965.72 2940.49 148.89 o 3 2 0 67.54 68.97 3.28 o 4 2 0 280.91 288.86 14.01 o 5 2 0 204.04 251.30 18.51 o 6 2 0 161.62 161.18 12.20 o 7 2 0 50.26 42.64 3.76 o 8 2 0 353.73 340.41 8.42 o 9 2 0 1.63 0.72 0.39 o 10 2 0 45.03 47.39 1.20 o 11 2 0 25.21 28.26 0.84 o 2 3 0 1185.57 1166.04 64.46 o 3 3 0 1563.67 1817.38 130.50 o 4 3 0 438.03 467.18 33.91 o 5 3 0 184.91 239.62 17.73 o 6 3 0 295.96 286.46 21.20 o 7 3 0 5.32 4.94 0.46 o 8 3 0 9.37 12.93 0.65 o 9 3 0 81.52 78.59 3.74 o 10 3 0 41.30 45.50 1.56 o 11 3 0 70.67 74.57 2.32 o 0 4 0 197.55 191.05 13.90 o 1 4 0 845.11 795.92 40.31 o 2 4 0 0.31 0.06 0.44 o 3 4 0 350.96 435.98 31.65 o 4 4 0 197.06 181.16 13.51 o 5 4 0 6.84 6.01 1.19 o 7 4 0 44.67 39.76 1.15 o 8 4 0 24.11 27.42 0.84 o 9 4 0 15.28 14.89 1.17 o 10 4 0 67.50 75.62 3.64 o 1 5 0 375.41 434.13 31.44 o 2 5 0 0.65 0.23 0.56 o 3 5 0 0.25 1.13 0.71 o 4 5 0 195.95 186.52 13.99 o 5 5 0 189.94 166.46 6.59 o 6 5 0 522.72 509.25 12.78 o 7 5 0 34.39 29.61 1.15 o 8 5 0 47.00 40.86 1.26 o 9 5 0 9.53 8.47 0.73 o 10 5 0 0.00 0.86 0.50 o 1 6 0 420.50 473.93 34.38 o 2 6 0 48.94 45.93 3.90 o 3 6 0 0.09 0.21 0.52 o 4 6 0 49.63 47.73 2.32 o 5 6 0 23.62 17.79 0.96 o 6 6 0 119.39 125.99 3.15 o 7 6 0 2.57 1.92 0.41 o 8 6 0 42.64 43.77 1.38 o 9 6 0 0.74 1.07 0.49 o 1 7 0 0.27 1.25 0.80 o 2 7 0 6.87 7.34 0.82 o 3 7 0 0.39 0.56 0.62 o 4 7 0 82.66 77.23 1.89 o 5 7 0 191.96 185.14 3.80 o 6 7 0 100.29 93.04 2.37 o 7 7 0 7.27 6.55 1.03 o 8 7 0 5.22 5.31 0.46 o 9 7 0 0.28 1.32 0.44 o 0 8 0 58.77 65.98 3.50 o 1 8 0 39.07 43.20 1.70 o 2 8 0 5.31 4.49 0.35 o 3 8 0 101.14 92.87 1.70 o 4 8 0 1.43 1.12 0.31 o 5 8 0 92.95 99.97 2.33 o 6 8 0 6.08 5.58 0.62 o 7 8 0 15.45 16.00 0.74 o 8 8 0 4.87 4.03 0.47 o 1 9 0 15.59 12.53 0.51 o 2 9 0 95.76 95.20 2.02 o 3 9 0 20.62 17.49 0.59 o 4 9 0 13.70 16.65 0.71 o 5 9 0 53.19 56.32 1.44 o 6 9 0 3.29 3.48 0.52 o 7 9 0 0.64 0.65 0.36 o 0 10 0 99.66 97.24 2.48 o 1 10 0 111.67 104.81 2.31 o 2 10 0 27.27 23.74 0.80 o 3 10 0 1.63 1.73 0.36 o 4 10 0 0.69 1.74 0.40 o 5 10 0 2.37 1.06 0.31 o 6 10 0 3.34 3.28 0.35 o 1 11 0 3.27 3.18 0.41 o 2 11 0 28.41 24.86 0.80 o 3 11 0 0.24 0.37 0.28 o 4 11 0 43.68 43.13 1.17 o 5 11 0 36.04 41.19 1.70 o 0 12 0 1.74 3.17 0.64 o 1 12 0 0.16 0.43 0.33 o 2 12 0 0.20 0.25 0.29 o 3 12 0 0.05 -0.08 0.33 o -11 1 1 2.96 4.15 0.60 o -10 1 1 2.98 3.30 0.43 o -9 1 1 0.21 0.09 0.46 o -8 1 1 20.78 21.30 0.99 o -7 1 1 17.62 17.16 2.18 o -6 1 1 278.33 330.76 14.25 o -5 1 1 959.45 1014.61 28.48 o -4 1 1 436.56 406.59 17.53 o -3 1 1 56.39 57.87 2.58 o -2 1 1 3690.94 3600.14 154.87 o -1 1 1 6543.29 6819.20 675.30 o 0 1 1 930.67 883.04 44.76 o 1 1 1 9.69 6.15 0.37 o 2 1 1 175.08 133.03 5.81 o 3 1 1 2732.48 2869.51 123.29 o 4 1 1 1.91 0.31 0.25 o 5 1 1 91.57 82.14 3.49 o 6 1 1 0.00 6.43 4.68 o 7 1 1 218.61 197.86 8.47 o 8 1 1 12.42 11.99 1.42 o 9 1 1 0.26 0.06 0.36 o 10 1 1 7.33 8.76 0.47 o 11 1 1 0.17 0.40 0.40 o -11 2 1 1.20 1.07 0.34 o -10 2 1 0.54 0.14 0.37 o -9 2 1 185.98 191.49 4.20 o -8 2 1 1.38 1.32 0.44 o -7 2 1 193.06 194.38 14.70 o -6 2 1 2.33 2.23 0.96 o -5 2 1 294.80 324.10 23.70 o -4 2 1 1263.24 1362.16 72.83 o -2 2 1 9623.64 9712.57 695.67 o -1 2 1 103.04 110.65 8.08 o 0 2 1 1105.30 1012.08 51.28 o 1 2 1 5470.44 5241.68 264.87 o 2 2 1 0.01 0.64 0.69 o 3 2 1 557.17 559.04 22.23 o 4 2 1 145.64 172.88 7.09 o 5 2 1 47.69 65.93 4.60 o 6 2 1 5.55 18.33 2.19 o 7 2 1 135.41 131.10 6.77 o 8 2 1 25.36 25.52 0.98 o 9 2 1 85.00 86.07 2.01 o 10 2 1 39.68 48.95 1.20 o -11 3 1 2.13 1.57 0.31 o -10 3 1 40.82 40.92 1.54 o -9 3 1 18.38 16.06 0.71 o -8 3 1 148.64 148.16 4.19 o -7 3 1 0.02 0.00 1.19 o -6 3 1 185.67 193.74 14.55 o -5 3 1 261.55 275.77 20.30 o -4 3 1 1036.73 1176.74 84.69 o -3 3 1 589.75 649.24 46.83 o -2 3 1 236.97 231.42 16.84 o -1 3 1 113.81 98.41 5.07 o 0 3 1 1833.74 1642.83 83.20 o 1 3 1 150.33 123.36 6.36 o 2 3 1 246.53 251.11 11.49 o 3 3 1 485.47 510.07 23.47 o 4 3 1 120.05 116.92 7.39 o 5 3 1 11.01 6.39 1.19 o 6 3 1 54.56 53.32 4.60 o 7 3 1 10.84 13.69 3.19 o 8 3 1 59.99 59.45 1.75 o 9 3 1 87.71 92.17 2.60 o 10 3 1 3.23 5.35 0.52 o -10 4 1 37.48 40.47 1.39 o -9 4 1 2.57 2.56 0.50 o -8 4 1 1.08 0.33 0.34 o -7 4 1 30.56 34.32 2.05 o -6 4 1 136.09 133.58 10.32 o -5 4 1 69.61 67.14 5.48 o -4 4 1 19.61 19.12 2.02 o -3 4 1 1052.06 1213.90 87.33 o -2 4 1 375.25 399.40 28.93 o -1 4 1 2284.99 2268.06 114.96 o 0 4 1 397.80 421.34 21.49 o 1 4 1 1032.43 1050.32 53.35 o 2 4 1 10.91 14.91 1.08 o 3 4 1 334.51 399.63 29.09 o 4 4 1 19.09 22.19 2.34 o 5 4 1 71.53 92.99 7.37 o 6 4 1 148.37 131.80 10.25 o 7 4 1 264.01 258.07 6.01 o 8 4 1 4.99 4.38 0.39 o 9 4 1 4.76 5.09 0.46 o 10 4 1 0.78 0.81 0.39 o -10 5 1 0.22 -0.05 0.69 o -9 5 1 4.01 4.19 0.44 o -8 5 1 1.52 1.47 0.41 o -7 5 1 1.67 0.28 0.46 o -6 5 1 9.17 6.06 1.44 o -5 5 1 110.86 123.92 5.06 o -4 5 1 1.12 1.34 0.83 o -3 5 1 39.16 30.33 2.83 o -2 5 1 38.96 32.86 2.83 o -1 5 1 222.98 229.78 16.81 o 0 5 1 191.78 229.01 11.80 o 1 5 1 27.62 42.53 5.21 o 2 5 1 1.25 0.05 0.55 o 3 5 1 0.00 0.50 0.72 o 5 5 1 232.21 217.77 8.59 o 6 5 1 32.36 35.67 1.24 o 7 5 1 6.44 6.68 0.45 o 8 5 1 13.77 11.76 0.54 o 9 5 1 20.93 18.53 1.18 o 10 5 1 0.23 1.64 0.35 o -10 6 1 3.79 4.35 0.74 o -9 6 1 1.71 0.79 0.52 o -8 6 1 17.33 14.49 0.63 o -7 6 1 68.56 60.67 3.27 o -6 6 1 1.78 1.78 0.47 o -5 6 1 6.32 8.82 0.92 o -4 6 1 45.88 34.90 2.35 o -3 6 1 567.43 574.87 41.75 o -2 6 1 533.69 589.52 42.72 o -1 6 1 1283.08 1351.61 97.21 o 0 6 1 160.02 199.07 14.65 o 1 6 1 50.61 48.78 4.03 o 2 6 1 16.12 7.58 1.30 o 3 6 1 3.28 1.71 0.58 o 4 6 1 86.89 81.31 6.61 o 5 6 1 28.46 32.89 1.00 o 6 6 1 514.42 491.40 13.34 o 7 6 1 16.63 19.10 1.48 o 8 6 1 7.94 7.82 0.73 o 9 6 1 14.10 17.29 0.91 o -9 7 1 3.58 4.92 0.48 o -8 7 1 13.33 13.95 0.76 o -7 7 1 135.02 124.25 3.04 o -6 7 1 5.08 3.70 0.52 o -5 7 1 12.59 12.29 0.53 o -4 7 1 1.36 2.58 0.44 o -3 7 1 56.97 49.34 2.42 o -2 7 1 2.87 7.50 1.64 o -1 7 1 144.01 143.14 6.73 o 0 7 1 10.59 15.79 1.41 o 1 7 1 74.70 69.28 3.59 o 2 7 1 68.95 64.17 3.24 o 3 7 1 0.47 0.70 1.15 o 4 7 1 82.85 87.28 2.06 o 5 7 1 36.24 30.59 1.59 o 6 7 1 0.06 0.21 0.62 o 7 7 1 37.35 32.35 1.31 o 8 7 1 0.19 0.54 0.50 o 9 7 1 0.63 1.31 0.42 o -8 8 1 1.27 1.89 0.33 o -7 8 1 2.71 2.72 0.67 o -6 8 1 135.38 140.24 4.14 o -5 8 1 1.35 1.09 0.36 o -4 8 1 12.80 19.71 0.68 o -3 8 1 47.85 43.41 0.98 o -2 8 1 112.39 115.12 2.30 o -1 8 1 66.60 69.98 2.24 o 0 8 1 6.55 8.30 0.74 o 1 8 1 27.46 22.88 1.49 o 2 8 1 156.04 147.94 3.24 o 3 8 1 81.25 78.13 1.89 o 4 8 1 0.31 0.36 0.42 o 5 8 1 68.10 67.12 2.17 o 6 8 1 4.22 2.26 0.55 o 7 8 1 14.10 14.55 0.80 o 8 8 1 0.52 0.63 0.39 o -8 9 1 5.49 4.93 0.41 o -7 9 1 2.48 3.70 0.40 o -6 9 1 0.29 0.58 0.47 o -5 9 1 5.43 6.01 0.49 o -4 9 1 6.18 4.24 0.52 o -3 9 1 53.33 55.78 1.21 o -2 9 1 3.97 5.05 0.33 o -1 9 1 0.02 0.40 0.31 o 0 9 1 0.62 1.03 0.30 o 1 9 1 23.35 20.78 0.74 o 2 9 1 15.67 14.69 1.02 o 3 9 1 13.50 11.52 0.58 o 4 9 1 16.73 16.26 0.66 o 5 9 1 30.86 33.62 0.99 o 6 9 1 1.81 3.64 0.41 o 7 9 1 0.20 0.27 0.55 o -7 10 1 10.27 13.30 1.26 o -6 10 1 8.15 9.56 0.41 o -5 10 1 0.10 -0.03 0.34 o -4 10 1 3.42 3.55 0.42 o -3 10 1 18.31 19.24 1.17 o -2 10 1 0.79 1.00 0.24 o -1 10 1 6.88 6.99 0.44 o 0 10 1 10.87 8.15 0.44 o 1 10 1 23.10 23.07 1.06 o 2 10 1 6.21 8.95 0.53 o 3 10 1 25.39 24.58 0.85 o 4 10 1 0.89 1.05 0.33 o 5 10 1 2.59 3.48 0.34 o 6 10 1 0.02 0.16 0.30 o -5 11 1 6.92 7.47 0.53 o -4 11 1 1.71 1.29 0.40 o -3 11 1 32.36 33.67 1.44 o -2 11 1 4.72 5.13 0.61 o -1 11 1 8.21 8.20 0.72 o 0 11 1 40.15 42.97 1.50 o 1 11 1 53.96 54.77 1.42 o 2 11 1 6.07 6.40 0.56 o 3 11 1 0.04 0.23 0.29 o 4 11 1 2.06 2.13 0.31 o 5 11 1 39.19 45.87 2.16 o -3 12 1 0.00 0.04 0.28 o -2 12 1 12.48 11.64 0.55 o -1 12 1 31.92 34.55 1.27 o 0 12 1 11.33 10.02 0.58 o 1 12 1 2.19 2.09 0.33 o 2 12 1 0.08 0.20 0.34 o -11 0 2 37.26 40.75 1.45 o -10 0 2 60.70 62.87 2.49 o -9 0 2 67.49 67.28 3.48 o -8 0 2 16.65 13.56 1.26 o -7 0 2 54.39 49.66 3.34 o -6 0 2 106.77 105.79 4.79 o -5 0 2 497.47 561.37 23.88 o -4 0 2 1127.29 1191.61 85.57 o -3 0 2 7185.09 7474.33 535.35 o -2 0 2 5.64 6.37 0.62 o -1 0 2 171.33 177.12 12.77 o 0 0 2 25.69 25.78 1.17 o 1 0 2 141.72 121.12 6.62 o 3 0 2 1592.11 1640.09 88.19 o 4 0 2 510.66 488.36 24.24 o 5 0 2 908.94 894.82 42.85 o 6 0 2 538.39 574.14 27.83 o 7 0 2 52.62 58.65 3.48 o 8 0 2 51.90 55.81 2.12 o 9 0 2 64.77 60.79 2.58 o 10 0 2 108.16 126.20 3.74 o -11 1 2 7.72 9.09 0.53 o -10 1 2 1.56 2.14 0.45 o -9 1 2 86.13 83.68 2.24 o -8 1 2 1.95 3.01 0.65 o -7 1 2 71.19 79.48 3.86 o -6 1 2 360.96 418.87 13.95 o -5 1 2 166.32 194.16 6.58 o -4 1 2 834.90 843.02 42.85 o -3 1 2 6417.72 6579.96 332.70 o -2 1 2 728.94 704.40 50.60 o -1 1 2 8031.51 7951.71 427.45 o 0 1 2 2853.02 2728.58 138.01 o 1 1 2 1627.86 1691.36 72.91 o 2 1 2 352.15 364.04 19.69 o 3 1 2 3385.07 3415.01 146.70 o 4 1 2 124.19 124.94 6.36 o 5 1 2 153.73 143.80 5.62 o 6 1 2 0.04 1.96 0.87 o 7 1 2 25.17 25.41 0.95 o 8 1 2 205.17 206.51 4.41 o 9 1 2 11.51 11.22 0.58 o 10 1 2 0.02 0.05 0.31 o -11 2 2 18.20 18.87 1.02 o -10 2 2 44.58 38.11 1.19 o -9 2 2 266.06 279.80 6.67 o -8 2 2 35.15 38.56 1.79 o -7 2 2 27.33 23.14 2.66 o -6 2 2 10.43 8.53 0.88 o -5 2 2 133.96 152.91 6.73 o -4 2 2 747.04 807.93 34.47 o -3 2 2 1730.80 1906.53 136.78 o -2 2 2 14615.37 15299.96 1095.76 o -1 2 2 7451.43 7506.46 537.68 o 0 2 2 13.19 17.87 1.04 o 1 2 2 567.16 512.68 26.10 o 2 2 2 25.87 17.70 1.17 o 3 2 2 582.38 569.49 22.47 o 4 2 2 21.87 19.04 1.11 o 5 2 2 84.03 93.22 4.83 o 6 2 2 68.49 63.50 5.34 o 7 2 2 71.80 68.53 2.80 o 8 2 2 31.98 33.34 1.00 o 9 2 2 88.49 96.43 2.19 o 10 2 2 30.24 30.66 0.82 o -11 3 2 3.35 2.64 0.39 o -10 3 2 6.86 6.47 0.61 o -9 3 2 36.18 37.90 1.08 o -8 3 2 82.43 66.45 1.90 o -7 3 2 230.10 199.83 15.09 o -6 3 2 333.26 358.23 26.31 o -5 3 2 163.81 197.40 14.68 o -4 3 2 55.77 68.50 5.36 o -3 3 2 343.93 355.07 25.75 o -2 3 2 268.65 272.37 14.73 o -1 3 2 468.00 472.71 24.04 o 0 3 2 0.32 1.12 0.28 o 1 3 2 201.67 220.33 11.34 o 2 3 2 998.68 980.98 44.31 o 3 3 2 0.17 1.11 0.41 o 4 3 2 94.64 136.25 9.55 o 5 3 2 38.82 35.21 3.49 o 7 3 2 19.82 15.85 0.65 o 8 3 2 80.48 75.61 2.08 o 9 3 2 8.36 5.10 0.40 o 10 3 2 4.29 4.70 0.40 o -11 4 2 41.03 37.58 1.96 o -10 4 2 1.50 2.10 0.46 o -9 4 2 4.30 2.80 0.47 o -8 4 2 63.54 61.98 2.24 o -7 4 2 2.98 3.42 0.79 o -6 4 2 216.21 230.27 17.22 o -5 4 2 45.32 60.43 5.01 o -4 4 2 199.51 200.31 14.84 o -3 4 2 1861.53 2074.39 148.94 o -2 4 2 1134.30 1108.39 79.70 o -1 4 2 595.03 570.82 29.01 o 0 4 2 159.70 164.20 8.50 o 1 4 2 168.73 167.38 7.71 o 2 4 2 18.33 26.09 1.53 o 3 4 2 69.87 80.90 5.26 o 4 4 2 41.31 49.40 4.31 o 5 4 2 24.46 28.05 2.93 o 6 4 2 72.50 65.94 1.67 o 7 4 2 287.56 292.89 6.22 o 8 4 2 7.27 5.49 0.38 o 9 4 2 18.23 21.63 1.38 o 10 4 2 5.12 5.60 0.52 o -10 5 2 1.68 1.78 0.36 o -9 5 2 2.83 1.51 0.40 o -8 5 2 17.97 16.10 0.74 o -7 5 2 0.04 0.01 0.64 o -6 5 2 20.17 23.40 2.71 o -5 5 2 137.35 128.15 5.13 o -4 5 2 6.33 5.33 1.12 o -3 5 2 138.01 141.71 10.67 o -2 5 2 192.00 172.63 12.79 o -1 5 2 348.65 332.72 24.18 o 0 5 2 944.44 912.03 46.38 o 1 5 2 1512.45 1597.82 81.14 o 2 5 2 1.01 1.45 0.71 o 3 5 2 7.01 5.15 1.09 o 4 5 2 223.44 228.79 9.01 o 5 5 2 6.89 3.23 1.28 o 6 5 2 5.21 5.40 0.40 o 7 5 2 50.98 49.44 2.93 o 8 5 2 6.34 6.76 0.69 o 9 5 2 77.86 85.08 2.95 o -10 6 2 0.01 0.07 0.48 o -9 6 2 5.92 5.83 0.66 o -8 6 2 1.31 1.89 0.40 o -7 6 2 33.26 35.10 1.55 o -6 6 2 127.86 119.18 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