#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/63/2236375.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_2236375_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Chia, Tze Shyang' 'Sapnakumari, M.' 'Narayana, B.' 'Sarojini, B. K.' _publ_section_title ; 5-(4-Bromophenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazole ; _journal_coeditor_code IS5174 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2680 _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 104.443 _cell_angle_gamma 90.000 _cell_length_a 20.5345 _cell_length_b 5.2689 _cell_length_c 16.1929 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7073 _[local]_cod_data_source_file is5174Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bks98_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.49 _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 2 0 0 814.10 823.62 20.55 o 3 0 0 2471.16 2574.80 58.42 o 4 0 0 8770.35 9548.49 206.51 o 5 0 0 6909.24 7332.82 180.45 o 6 0 0 4565.04 4712.70 84.52 o 7 0 0 12103.05 12130.81 180.45 o 8 0 0 10088.08 9658.68 147.91 o 9 0 0 4504.04 4224.71 74.60 o 10 0 0 6308.07 6237.56 104.59 o 11 0 0 1495.39 1485.17 43.31 o 12 0 0 130.02 189.21 19.88 o 13 0 0 2078.29 2128.35 55.52 o 14 0 0 1055.87 1046.24 85.10 o 15 0 0 5580.86 5610.43 104.06 o 16 0 0 5736.58 5624.98 104.10 o 17 0 0 192.41 206.95 26.64 o 18 0 0 82.98 137.10 26.68 o 19 0 0 3746.51 3510.57 64.62 o 20 0 0 122.62 143.70 21.90 o 21 0 0 613.31 696.59 35.69 o 22 0 0 1039.06 978.19 40.60 o 23 0 0 1188.44 1188.55 43.97 o 24 0 0 1282.81 1250.53 46.05 o 25 0 0 1727.63 1735.33 59.10 o 26 0 0 792.41 750.37 41.71 o 27 0 0 120.81 163.00 52.33 o 28 0 0 1.02 30.40 37.06 o 1 1 0 4217.07 4211.08 48.04 o 2 1 0 2887.69 2785.65 31.07 o 3 1 0 19024.13 20400.85 193.77 o 4 1 0 13271.30 13014.84 97.63 o 5 1 0 12358.51 12773.13 96.73 o 6 1 0 3845.49 3749.12 33.54 o 7 1 0 1628.73 1610.70 21.39 o 8 1 0 364.93 502.58 18.98 o 9 1 0 103.82 813.96 179.30 o 10 1 0 2665.18 2858.01 49.78 o 11 1 0 5122.20 4981.52 54.76 o 12 1 0 7578.31 7799.50 78.67 o 13 1 0 3230.50 2861.42 41.06 o 14 1 0 991.79 992.28 25.78 o 15 1 0 795.32 809.62 29.51 o 16 1 0 67.03 137.15 61.73 o 17 1 0 17.71 13.24 15.51 o 18 1 0 372.16 456.48 21.14 o 19 1 0 3301.06 3218.92 48.42 o 20 1 0 1424.43 1389.54 34.64 o 21 1 0 1118.63 1146.94 32.99 o 22 1 0 1085.73 1167.52 48.45 o 23 1 0 533.48 521.89 32.11 o 24 1 0 5.94 57.34 28.04 o 25 1 0 1.92 16.77 30.79 o 26 1 0 694.44 718.39 34.15 o 27 1 0 983.54 965.37 37.30 o 0 2 0 5074.33 4689.52 78.15 o 1 2 0 15251.65 15608.53 140.49 o 2 2 0 4610.41 4254.81 62.01 o 3 2 0 536.75 519.67 12.03 o 4 2 0 909.68 1053.99 16.52 o 5 2 0 151.08 120.15 6.79 o 6 2 0 3679.27 3679.99 33.01 o 7 2 0 12390.76 12530.90 98.70 o 8 2 0 11958.13 12593.53 99.66 o 9 2 0 2241.06 1979.81 25.57 o 10 2 0 129.99 117.16 9.55 o 11 2 0 1213.33 1110.54 20.89 o 12 2 0 20.40 51.64 11.26 o 13 2 0 468.23 547.12 21.25 o 14 2 0 3312.54 2990.77 55.74 o 15 2 0 1058.54 1118.13 30.18 o 16 2 0 2218.39 2078.83 40.63 o 17 2 0 739.39 864.39 28.66 o 18 2 0 2388.26 2319.93 69.60 o 19 2 0 94.18 107.51 20.82 o 20 2 0 64.81 47.25 20.90 o 21 2 0 152.79 111.91 23.38 o 22 2 0 152.06 168.38 29.47 o 23 2 0 489.19 428.09 32.01 o 24 2 0 613.66 528.97 35.13 o 25 2 0 179.60 209.79 29.86 o 26 2 0 332.09 393.00 34.50 o 1 3 0 1219.06 1408.62 28.68 o 2 3 0 2765.23 2592.78 34.22 o 3 3 0 3890.47 3847.13 37.33 o 4 3 0 2565.31 2490.06 30.08 o 5 3 0 2848.00 2776.73 31.22 o 6 3 0 2745.79 2742.58 29.61 o 7 3 0 100.07 90.77 9.51 o 8 3 0 25.40 5.93 8.79 o 9 3 0 848.59 780.90 19.65 o 10 3 0 133.52 135.20 12.16 o 11 3 0 1031.24 1004.03 28.92 o 12 3 0 1614.21 1494.66 36.32 o 13 3 0 2129.31 2181.56 36.52 o 14 3 0 263.23 263.61 18.62 o 15 3 0 15.35 39.50 15.12 o 16 3 0 13.98 22.81 15.47 o 17 3 0 164.73 168.18 19.55 o 18 3 0 83.24 84.00 26.33 o 19 3 0 724.84 713.54 34.16 o 20 3 0 454.04 541.04 32.33 o 21 3 0 531.38 418.50 60.48 o 22 3 0 179.74 201.45 27.63 o 23 3 0 169.60 193.94 36.48 o 24 3 0 110.30 119.22 28.36 o 25 3 0 7.10 23.90 35.13 o 0 4 0 2080.02 1988.57 47.05 o 1 4 0 83.44 76.76 12.19 o 2 4 0 452.24 413.26 18.25 o 3 4 0 447.33 524.55 17.78 o 4 4 0 22.11 7.93 10.07 o 5 4 0 1041.83 920.27 28.14 o 6 4 0 99.18 104.09 11.40 o 7 4 0 1561.90 1551.17 24.20 o 8 4 0 1449.68 1441.26 25.23 o 9 4 0 236.77 264.31 17.07 o 10 4 0 26.62 42.84 11.56 o 11 4 0 147.92 86.26 14.77 o 12 4 0 33.33 74.92 15.43 o 13 4 0 412.20 442.61 21.72 o 14 4 0 9.59 32.53 16.35 o 15 4 0 155.41 199.95 22.25 o 16 4 0 436.75 436.37 25.85 o 17 4 0 588.23 574.06 44.76 o 18 4 0 335.83 379.14 26.72 o 19 4 0 303.31 321.49 34.36 o 20 4 0 9.51 37.87 28.92 o 21 4 0 5.90 36.78 30.98 o 22 4 0 32.20 54.71 36.69 o 23 4 0 28.70 99.00 52.70 o 1 5 0 300.27 297.54 19.78 o 2 5 0 7.38 0.86 11.04 o 3 5 0 5.41 3.87 14.69 o 4 5 0 481.63 557.65 24.86 o 5 5 0 420.36 420.07 22.51 o 6 5 0 1.67 -3.94 13.24 o 7 5 0 101.50 121.43 16.60 o 8 5 0 1332.20 1187.87 27.62 o 9 5 0 623.08 640.52 24.36 o 10 5 0 288.36 285.38 23.62 o 11 5 0 70.15 71.21 17.50 o 12 5 0 162.31 178.52 22.07 o 13 5 0 10.41 -22.86 25.70 o 14 5 0 471.50 447.36 48.85 o 15 5 0 65.49 94.09 24.48 o 16 5 0 56.66 88.80 30.41 o 17 5 0 110.69 131.38 26.29 o 18 5 0 77.92 78.70 28.69 o 19 5 0 169.64 163.69 28.71 o 20 5 0 207.84 188.70 33.30 o 0 6 0 4.72 15.44 44.26 o 1 6 0 16.67 -25.60 35.47 o 2 6 0 0.96 31.67 31.79 o 3 6 0 13.47 -13.41 30.58 o 4 6 0 4.77 -30.16 36.07 o 5 6 0 0.45 24.39 31.77 o 6 6 0 0.44 -7.75 30.74 o 7 6 0 0.38 -1.01 56.21 o 8 6 0 35.48 61.42 73.12 o 9 6 0 180.95 128.56 56.42 o 10 6 0 0.44 -5.33 72.04 o 11 6 0 60.42 159.06 81.72 o 12 6 0 0.13 68.28 79.74 o 13 6 0 3.77 119.64 79.03 o 14 6 0 0.94 109.79 78.99 o 15 6 0 10.86 38.00 73.55 o 16 6 0 49.42 33.21 104.96 o 1 7 0 77.69 77.18 41.79 o 2 7 0 12.64 -5.73 55.00 o 3 7 0 21.25 34.19 68.67 o 4 7 0 11.16 -41.13 54.79 o 5 7 0 0.74 32.52 68.95 o 6 7 0 26.80 191.39 95.97 o 7 7 0 0.72 72.49 91.47 o 8 7 0 21.35 263.93 102.96 o -28 1 1 1.21 29.78 26.51 o -27 1 1 1.56 20.74 21.55 o -26 1 1 136.03 104.89 22.84 o -25 1 1 7.99 39.27 24.67 o -24 1 1 329.02 342.06 29.98 o -23 1 1 7.82 20.68 17.49 o -22 1 1 31.35 21.48 19.92 o -21 1 1 2.57 14.64 16.11 o -20 1 1 15.90 -0.67 22.89 o -19 1 1 870.58 969.14 34.11 o -18 1 1 10.46 10.87 16.19 o -17 1 1 357.36 394.42 30.40 o -16 1 1 456.13 462.49 22.69 o -15 1 1 548.03 625.70 23.57 o -14 1 1 463.47 533.03 20.19 o -13 1 1 1607.62 1653.17 30.51 o -12 1 1 173.61 213.55 20.04 o -11 1 1 1668.94 1821.51 50.55 o -10 1 1 2563.90 2897.85 42.51 o -9 1 1 873.28 946.00 50.74 o -8 1 1 368.37 432.38 37.82 o -7 1 1 13.04 20.04 7.86 o -6 1 1 3911.64 4168.41 43.12 o -5 1 1 39.89 48.66 5.60 o -4 1 1 61.53 62.56 6.62 o -3 1 1 1956.61 2132.21 28.86 o -2 1 1 936.10 1020.01 13.81 o -1 1 1 5712.14 6257.38 57.09 o 0 1 1 2781.87 2852.76 33.16 o 1 1 1 10044.98 10970.94 92.61 o 2 1 1 88.48 126.98 5.77 o 3 1 1 139.46 107.97 5.47 o 4 1 1 5.09 18.32 5.05 o 5 1 1 52.66 20.60 5.33 o 6 1 1 1992.07 2228.90 27.24 o 7 1 1 3994.87 4607.21 44.10 o 8 1 1 344.58 332.38 11.80 o 9 1 1 298.68 363.46 13.44 o 10 1 1 48.52 59.34 13.50 o 11 1 1 129.57 156.29 10.50 o 12 1 1 309.02 292.34 14.51 o 13 1 1 213.51 219.93 14.34 o 14 1 1 1564.11 1497.63 29.34 o 15 1 1 672.40 689.20 20.73 o 16 1 1 43.30 33.16 11.81 o 17 1 1 864.83 840.14 32.34 o 18 1 1 247.56 209.81 17.20 o 19 1 1 968.75 860.04 27.81 o 20 1 1 209.04 235.74 19.33 o 21 1 1 206.83 189.76 17.11 o 22 1 1 61.12 70.09 18.17 o 23 1 1 114.72 129.44 20.54 o 24 1 1 153.68 184.95 22.61 o 25 1 1 125.35 111.50 23.19 o 26 1 1 8.26 -7.56 20.37 o 27 1 1 12.36 5.83 22.09 o -27 2 1 12.26 55.99 60.08 o -26 2 1 145.19 123.40 28.60 o -25 2 1 22.99 17.99 29.67 o -24 2 1 96.93 111.87 26.73 o -23 2 1 538.93 544.34 40.39 o -22 2 1 376.03 391.52 29.78 o -21 2 1 147.23 145.31 36.36 o -20 2 1 28.70 17.57 26.21 o -19 2 1 209.11 263.12 24.13 o -18 2 1 49.90 83.00 27.26 o -17 2 1 450.54 393.24 21.74 o -16 2 1 1732.43 1737.17 43.75 o -15 2 1 465.40 431.69 22.50 o -14 2 1 527.88 557.41 28.76 o -13 2 1 1228.01 1196.25 28.54 o -12 2 1 568.27 613.72 18.82 o -11 2 1 31.04 38.15 9.39 o -10 2 1 1243.65 1177.12 21.82 o -9 2 1 421.03 446.45 13.81 o -8 2 1 2067.96 2174.22 24.66 o -7 2 1 8421.21 8762.69 67.19 o -6 2 1 237.75 252.03 9.45 o -5 2 1 878.30 846.75 14.87 o -4 2 1 1425.85 1592.59 19.24 o -3 2 1 11.48 9.78 3.50 o -2 2 1 569.87 570.45 14.85 o -1 2 1 3698.44 3896.77 42.65 o 0 2 1 2753.38 2669.38 31.74 o 1 2 1 3885.61 4171.25 45.80 o 2 2 1 225.75 234.80 7.05 o 3 2 1 3509.92 3578.29 43.50 o 4 2 1 620.90 711.83 14.35 o 5 2 1 1391.63 1697.30 19.22 o 6 2 1 388.22 407.69 12.15 o 7 2 1 126.08 122.98 8.04 o 8 2 1 146.67 127.64 7.77 o 9 2 1 4344.72 4442.20 39.99 o 10 2 1 27.45 61.25 12.38 o 11 2 1 1167.88 1185.46 25.00 o 12 2 1 269.05 267.15 14.86 o 13 2 1 155.02 191.57 14.58 o 14 2 1 175.98 200.77 33.23 o 15 2 1 349.71 364.22 20.08 o 16 2 1 791.97 863.07 27.74 o 17 2 1 293.36 328.04 23.62 o 18 2 1 130.91 179.48 22.13 o 19 2 1 269.56 238.06 25.22 o 20 2 1 48.22 71.41 21.66 o 21 2 1 24.82 33.44 23.15 o 22 2 1 2.33 17.21 22.43 o 23 2 1 24.38 -0.87 22.96 o 24 2 1 486.89 481.46 49.55 o 25 2 1 421.70 342.13 41.61 o 26 2 1 116.37 114.10 28.63 o -25 3 1 74.73 39.74 27.04 o -24 3 1 1.72 -19.13 35.24 o -23 3 1 6.73 13.31 24.33 o -22 3 1 8.16 39.81 24.91 o -21 3 1 527.65 505.04 35.51 o -20 3 1 892.37 862.14 44.69 o -19 3 1 306.33 369.33 25.06 o -18 3 1 503.16 451.94 25.39 o -17 3 1 488.98 538.07 25.61 o -16 3 1 4.15 14.81 15.64 o -15 3 1 194.69 202.52 18.10 o -14 3 1 13.23 9.13 13.59 o -13 3 1 354.05 376.95 20.01 o -12 3 1 2121.81 2042.53 36.69 o -11 3 1 1742.68 1706.20 37.81 o -10 3 1 1991.13 1865.33 28.56 o -9 3 1 312.27 325.32 13.24 o -8 3 1 558.75 536.75 28.44 o -7 3 1 69.57 125.10 9.98 o -6 3 1 44.50 37.11 8.09 o -5 3 1 3251.13 3396.10 35.39 o -4 3 1 2315.55 2129.38 24.99 o -3 3 1 306.25 244.08 8.85 o -2 3 1 4135.51 4119.00 43.77 o -1 3 1 3164.38 3292.08 36.91 o 0 3 1 977.92 944.20 21.59 o 1 3 1 62.53 105.95 10.47 o 2 3 1 197.82 185.35 12.07 o 3 3 1 1364.58 1164.01 22.34 o 4 3 1 1758.18 1839.46 24.18 o 5 3 1 3854.80 3852.57 36.12 o 6 3 1 1333.56 1218.06 19.40 o 7 3 1 656.96 658.84 16.71 o 8 3 1 720.25 732.17 17.68 o 9 3 1 235.90 238.37 12.07 o 10 3 1 176.63 177.68 11.41 o 11 3 1 899.95 858.87 23.45 o 12 3 1 990.75 997.20 26.28 o 13 3 1 1553.70 1447.21 30.85 o 14 3 1 1806.94 1767.97 38.25 o 15 3 1 1210.65 1136.35 32.01 o 16 3 1 6.17 30.31 18.75 o 17 3 1 47.44 102.57 28.50 o 18 3 1 628.18 608.96 28.04 o 19 3 1 169.21 128.56 23.02 o 20 3 1 905.54 859.01 37.24 o 21 3 1 742.63 715.31 36.64 o 22 3 1 857.34 822.84 71.62 o 23 3 1 49.54 57.57 34.69 o 24 3 1 379.97 392.30 35.60 o 25 3 1 0.67 24.40 54.65 o -23 4 1 678.52 664.93 38.73 o -22 4 1 191.41 159.79 62.53 o -21 4 1 557.91 570.21 35.29 o -20 4 1 110.56 134.54 23.42 o -19 4 1 215.84 245.67 25.89 o -18 4 1 95.57 99.57 28.65 o -17 4 1 344.07 359.40 45.96 o -16 4 1 1355.59 1425.52 39.35 o -15 4 1 726.20 723.59 28.52 o -14 4 1 971.88 1073.75 32.12 o -13 4 1 1050.32 903.94 43.13 o -12 4 1 298.48 371.98 20.69 o -11 4 1 7.56 -2.66 12.78 o -10 4 1 366.88 408.23 16.67 o -9 4 1 1398.94 1374.37 25.21 o -8 4 1 3887.33 3827.97 40.94 o -7 4 1 6127.44 5916.84 57.96 o -6 4 1 2335.36 2414.12 41.83 o -5 4 1 1278.21 1119.20 28.44 o -4 4 1 361.40 448.66 15.89 o -3 4 1 115.03 105.37 11.42 o -2 4 1 5.85 10.56 11.44 o -1 4 1 758.01 748.91 24.45 o 0 4 1 2543.61 2559.32 41.12 o 1 4 1 1353.00 1168.19 29.18 o 2 4 1 3887.46 3901.18 53.03 o 3 4 1 1514.49 1573.05 32.73 o 4 4 1 12.61 14.64 9.35 o 5 4 1 57.59 76.87 19.83 o 6 4 1 717.13 747.63 32.34 o 7 4 1 611.81 587.86 21.27 o 8 4 1 2731.45 2651.59 33.70 o 9 4 1 860.20 749.48 20.76 o 10 4 1 327.29 404.72 19.32 o 11 4 1 145.17 132.07 15.74 o 12 4 1 559.73 587.71 23.48 o 13 4 1 2.43 15.63 15.30 o 14 4 1 294.03 277.94 20.36 o 15 4 1 1375.65 1218.04 44.32 o 16 4 1 972.43 1015.23 34.20 o 17 4 1 1060.18 1078.44 36.13 o 18 4 1 1058.98 966.96 35.39 o 19 4 1 191.88 247.70 32.40 o 20 4 1 84.73 69.48 25.74 o 21 4 1 85.58 93.06 26.87 o 22 4 1 30.46 40.58 26.58 o 23 4 1 138.27 175.39 90.40 o -21 5 1 51.29 -36.90 78.00 o -20 5 1 147.74 194.87 49.49 o -19 5 1 833.82 735.77 38.91 o -18 5 1 942.81 818.05 39.73 o -17 5 1 208.78 246.64 38.00 o -16 5 1 9.46 6.19 22.73 o -15 5 1 55.06 44.61 23.22 o -14 5 1 102.33 83.69 22.87 o -13 5 1 1038.41 1134.92 38.48 o -12 5 1 326.23 272.02 24.74 o -11 5 1 859.66 904.05 38.25 o -10 5 1 1581.59 1458.96 33.57 o -9 5 1 165.95 230.61 22.90 o -8 5 1 88.48 52.81 16.24 o -7 5 1 23.32 32.89 19.52 o -6 5 1 22.99 46.62 16.26 o -5 5 1 226.62 164.43 22.05 o -4 5 1 1987.03 2056.05 45.98 o -3 5 1 2719.60 2595.95 40.37 o -2 5 1 1663.92 1563.98 33.89 o -1 5 1 323.06 371.38 25.17 o 0 5 1 61.48 34.61 18.54 o 1 5 1 423.79 456.23 22.37 o 2 5 1 186.41 193.24 18.08 o 3 5 1 1650.72 1708.91 36.25 o 4 5 1 792.68 759.30 28.24 o 5 5 1 864.99 878.35 37.04 o 6 5 1 2974.72 2892.58 58.04 o 7 5 1 536.65 539.11 22.64 o 8 5 1 469.63 479.13 24.67 o 9 5 1 183.81 207.83 21.52 o 10 5 1 81.87 77.33 27.85 o 11 5 1 735.28 689.87 35.46 o 12 5 1 1263.45 1227.75 35.54 o 13 5 1 960.24 1042.27 32.49 o 14 5 1 494.83 424.86 25.75 o 15 5 1 355.79 374.47 26.78 o 16 5 1 106.63 79.36 23.82 o 17 5 1 180.82 224.73 35.55 o 18 5 1 50.93 62.84 23.47 o 19 5 1 578.58 590.51 60.59 o 20 5 1 213.16 182.53 83.66 o -16 6 1 225.22 283.24 47.48 o -15 6 1 1097.65 1167.44 132.26 o -14 6 1 1115.94 1171.26 55.44 o -13 6 1 74.21 70.66 37.50 o -12 6 1 29.37 49.11 38.89 o -11 6 1 0.14 -55.58 75.75 o -10 6 1 38.69 133.68 52.39 o -9 6 1 109.34 206.91 46.93 o -8 6 1 361.69 503.91 54.86 o -7 6 1 466.08 542.89 58.34 o -6 6 1 439.49 511.30 41.66 o -5 6 1 720.00 690.28 45.25 o -4 6 1 196.88 248.60 36.90 o -3 6 1 498.85 536.13 42.13 o -2 6 1 103.20 57.84 23.58 o -1 6 1 68.50 66.18 33.27 o 0 6 1 2165.48 2156.93 62.88 o 1 6 1 2606.69 2598.23 68.62 o 2 6 1 148.16 205.44 35.13 o 3 6 1 12.24 20.50 45.55 o 4 6 1 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