#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212615.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_2212615_Fobs loop_ _publ_author_name 'Wang, Chen-Yi' 'Xia, Ping' 'Han, Zhi-Ping' 'Shen, Rong-Ming' 'Cui, Nan' _publ_section_title ; 1-(4-Bromophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one ; _journal_coeditor_code IS2148 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1238 _journal_page_last o1239 _journal_volume 63 _journal_year 2007 _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 113.712 _cell_angle_gamma 90.000 _cell_length_a 9.0287 _cell_length_b 25.6621 _cell_length_c 10.8103 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7996 _[local]_cod_data_source_file is2148Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70114B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 300.84 _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 0 799.99 845.23 37.87 o 2 0 0 2659.48 2962.61 96.22 o 3 0 0 339.02 417.24 18.91 o 4 0 0 1583.77 1896.36 64.53 o 5 0 0 3217.05 3439.39 210.38 o 6 0 0 168.66 185.19 31.83 o 7 0 0 76.95 91.42 38.68 o 8 0 0 375.01 366.67 48.51 o 9 0 0 0.68 -47.06 47.06 o 10 0 0 68.45 45.71 55.00 o 1 1 0 162.17 79.53 7.90 o 2 1 0 345.28 384.85 11.54 o 3 1 0 376.20 448.62 13.75 o 4 1 0 848.18 818.72 22.36 o 5 1 0 1643.81 1812.93 45.02 o 6 1 0 104.38 109.32 15.03 o 7 1 0 401.15 403.33 34.19 o 8 1 0 11.33 22.51 31.60 o 9 1 0 5.52 4.28 31.36 o 10 1 0 111.39 110.47 38.43 o 0 2 0 6575.33 5959.02 260.02 o 1 2 0 214.26 151.09 19.02 o 2 2 0 90221.91 88122.29 1978.87 o 3 2 0 571.56 507.73 15.26 o 4 2 0 6413.98 7094.87 161.41 o 5 2 0 14.88 1.48 8.66 o 6 2 0 57.12 44.10 14.12 o 7 2 0 578.20 583.39 40.46 o 8 2 0 371.37 434.72 36.04 o 9 2 0 0.99 -23.62 53.42 o 10 2 0 143.52 180.13 42.27 o 1 3 0 11.96 16.39 3.05 o 2 3 0 49144.44 47910.05 1224.50 o 3 3 0 38.48 60.89 5.91 o 4 3 0 919.89 851.93 28.15 o 5 3 0 115.24 140.74 10.24 o 6 3 0 1863.75 1835.52 55.40 o 7 3 0 127.50 195.98 26.70 o 8 3 0 138.17 147.68 32.29 o 9 3 0 73.26 81.54 33.54 o 10 3 0 0.89 -27.69 47.83 o 0 4 0 11187.25 10381.82 451.06 o 1 4 0 885.26 987.22 27.14 o 2 4 0 37268.12 38385.44 982.98 o 3 4 0 463.02 409.92 13.33 o 4 4 0 266.42 336.92 13.13 o 5 4 0 1.25 -7.98 7.98 o 6 4 0 82.28 46.51 20.11 o 7 4 0 4.52 26.92 24.22 o 8 4 0 600.36 621.44 43.80 o 9 4 0 119.49 134.89 36.58 o 10 4 0 59.35 35.15 38.09 o 1 5 0 183.39 247.58 11.23 o 2 5 0 475.03 437.07 14.85 o 3 5 0 743.31 739.15 22.62 o 4 5 0 9273.89 9561.32 217.27 o 5 5 0 888.78 838.99 24.42 o 6 5 0 2596.11 2419.20 70.88 o 7 5 0 8.35 -3.98 33.40 o 8 5 0 773.13 748.11 47.53 o 9 5 0 7.19 -10.20 34.90 o 10 5 0 2.11 -17.49 39.36 o 0 6 0 32326.98 29557.96 1393.67 o 1 6 0 2736.26 2915.34 77.21 o 2 6 0 62.94 93.66 7.54 o 3 6 0 3151.24 3375.76 88.90 o 4 6 0 57.80 50.22 9.93 o 5 6 0 417.44 396.04 17.51 o 6 6 0 448.35 479.66 35.42 o 7 6 0 6.00 -2.42 29.17 o 8 6 0 97.47 176.89 46.97 o 9 6 0 12.05 14.24 31.96 o 10 6 0 28.87 12.84 38.19 o 1 7 0 788.28 894.11 27.89 o 2 7 0 8614.12 8920.86 230.64 o 3 7 0 19.05 14.94 11.69 o 4 7 0 8789.49 8814.27 272.24 o 5 7 0 3.01 0.95 9.17 o 6 7 0 1953.37 1744.82 53.87 o 7 7 0 19.19 50.46 25.04 o 8 7 0 113.56 124.78 45.71 o 9 7 0 91.39 76.76 37.02 o 10 7 0 0.09 21.77 41.41 o 0 8 0 7076.27 6907.51 223.76 o 1 8 0 17177.25 17479.78 745.52 o 2 8 0 221.37 271.90 11.97 o 3 8 0 1752.14 1994.11 54.87 o 4 8 0 33.45 66.25 10.42 o 5 8 0 19.76 47.86 10.54 o 6 8 0 557.02 523.69 26.03 o 7 8 0 1419.25 1414.10 140.74 o 8 8 0 24.54 91.61 32.85 o 9 8 0 11.87 -33.30 33.30 o 10 8 0 0.15 -32.93 40.33 o 1 9 0 247.25 194.73 12.70 o 2 9 0 12081.72 13046.89 335.85 o 3 9 0 98.89 81.93 10.41 o 4 9 0 4199.56 4120.13 109.20 o 5 9 0 18.11 39.56 10.70 o 6 9 0 1962.69 1804.41 112.15 o 7 9 0 0.24 -1.22 25.20 o 8 9 0 69.11 36.37 29.94 o 9 9 0 4.66 28.84 37.01 o 0 10 0 230.74 224.92 17.54 o 1 10 0 9566.98 9176.99 250.94 o 2 10 0 2088.17 2098.34 58.77 o 3 10 0 1627.93 1628.43 47.00 o 4 10 0 386.48 336.20 17.81 o 5 10 0 3.23 12.60 14.21 o 6 10 0 247.92 251.33 20.34 o 7 10 0 69.15 37.02 28.83 o 8 10 0 58.05 30.34 31.56 o 9 10 0 410.49 425.69 48.46 o 1 11 0 1624.94 1711.47 68.63 o 2 11 0 333.15 335.93 17.15 o 3 11 0 347.80 293.35 16.28 o 4 11 0 5212.47 5254.04 138.90 o 5 11 0 2263.28 2262.19 72.64 o 6 11 0 419.16 417.35 36.49 o 7 11 0 59.96 57.13 28.21 o 8 11 0 30.51 73.56 33.85 o 9 11 0 0.64 16.47 57.61 o 0 12 0 7592.36 8706.98 283.27 o 1 12 0 8600.73 8404.94 193.12 o 2 12 0 1003.23 909.95 31.85 o 3 12 0 5488.36 5705.75 151.14 o 4 12 0 703.88 648.44 26.90 o 5 12 0 174.60 196.02 21.89 o 6 12 0 218.95 235.68 21.29 o 7 12 0 129.63 198.46 32.50 o 8 12 0 4.71 32.67 41.97 o 9 12 0 23.39 49.21 36.04 o 1 13 0 52.92 121.06 17.91 o 2 13 0 1655.39 1467.00 53.18 o 3 13 0 3693.30 3626.06 99.55 o 4 13 0 1830.30 1942.28 57.61 o 5 13 0 347.05 359.04 21.66 o 6 13 0 80.00 104.62 19.29 o 7 13 0 461.22 433.12 58.29 o 8 13 0 2.75 13.60 31.36 o 9 13 0 2.58 31.71 34.36 o 0 14 0 4112.93 4411.45 219.17 o 1 14 0 9889.00 10013.11 242.93 o 2 14 0 2749.35 2601.19 74.58 o 3 14 0 154.29 169.22 18.17 o 4 14 0 82.89 132.53 24.10 o 5 14 0 438.75 461.37 25.62 o 6 14 0 3.40 20.51 17.49 o 7 14 0 114.48 122.05 21.38 o 8 14 0 1.17 -7.58 39.71 o 9 14 0 27.32 41.64 38.85 o 1 15 0 182.58 139.06 16.10 o 2 15 0 52.79 26.17 15.53 o 3 15 0 4710.09 4562.56 124.61 o 4 15 0 10.42 -3.08 17.47 o 5 15 0 1428.32 1342.83 61.25 o 6 15 0 310.91 298.95 25.60 o 7 15 0 57.70 44.29 20.25 o 8 15 0 2.79 22.17 33.57 o 9 15 0 91.73 39.21 38.79 o 0 16 0 918.43 929.31 43.19 o 1 16 0 2480.86 2559.15 58.83 o 2 16 0 592.37 589.78 29.57 o 3 16 0 249.11 272.88 22.39 o 4 16 0 434.92 461.22 41.01 o 5 16 0 84.74 111.17 19.03 o 6 16 0 3.29 -12.66 22.92 o 7 16 0 0.63 26.93 22.37 o 8 16 0 70.60 11.00 33.35 o 1 17 0 4936.83 5141.23 122.48 o 2 17 0 32.27 33.62 17.89 o 3 17 0 2715.00 2702.86 80.65 o 4 17 0 53.06 51.32 20.04 o 5 17 0 1915.94 1908.97 60.26 o 6 17 0 94.72 87.97 27.75 o 7 17 0 467.04 431.62 52.63 o 8 17 0 41.91 58.42 33.47 o 0 18 0 167.20 197.66 23.99 o 1 18 0 79.34 100.61 16.33 o 2 18 0 188.36 145.10 20.84 o 3 18 0 122.92 139.87 22.38 o 4 18 0 377.14 343.14 27.31 o 5 18 0 5.70 -17.85 19.89 o 6 18 0 47.92 74.25 27.68 o 7 18 0 72.86 72.95 21.57 o 8 18 0 0.50 -8.97 31.96 o 1 19 0 781.84 852.52 41.89 o 2 19 0 21.39 5.01 19.48 o 3 19 0 2416.47 2499.99 143.40 o 4 19 0 183.95 203.16 25.69 o 5 19 0 1167.15 1122.78 76.54 o 6 19 0 116.87 111.72 31.41 o 7 19 0 514.54 439.88 54.02 o 8 19 0 6.97 24.56 29.46 o 0 20 0 147.53 160.75 25.90 o 1 20 0 1754.30 1885.87 61.89 o 2 20 0 74.29 94.16 22.00 o 3 20 0 16.29 37.72 35.18 o 4 20 0 42.51 48.72 24.17 o 5 20 0 92.54 116.23 35.49 o 6 20 0 50.87 29.66 53.19 o 7 20 0 46.74 13.82 29.66 o 8 20 0 2.55 19.14 31.62 o 1 21 0 234.57 298.14 22.34 o 2 21 0 285.25 257.01 25.88 o 3 21 0 2680.98 3288.88 694.57 o 4 21 0 46.45 33.18 39.10 o 5 21 0 1268.94 1252.62 118.24 o 6 21 0 0.22 -35.30 35.30 o 7 21 0 18.67 54.22 38.92 o 0 22 0 227.59 209.05 29.80 o 1 22 0 1730.05 1755.80 51.10 o 2 22 0 172.89 174.66 24.74 o 3 22 0 1157.62 1488.88 540.15 o 4 22 0 2.66 34.45 27.03 o 5 22 0 41.97 32.76 34.70 o 6 22 0 5.32 -38.99 38.99 o 7 22 0 0.48 28.89 23.71 o 1 23 0 176.85 194.03 29.88 o 2 23 0 98.67 106.34 25.20 o 3 23 0 334.22 386.18 40.62 o 4 23 0 168.54 244.55 33.10 o 5 23 0 403.72 407.25 66.00 o 6 23 0 29.82 -16.05 37.69 o 7 23 0 29.96 24.06 37.37 o 0 24 0 8.59 -8.74 27.79 o 1 24 0 3616.44 3587.58 103.64 o 2 24 0 243.69 241.59 27.47 o 3 24 0 565.14 828.86 838.92 o 4 24 0 168.40 164.55 33.83 o 5 24 0 0.20 -85.64 148.22 o 6 24 0 0.08 -51.12 51.12 o 1 25 0 66.32 107.12 24.09 o 2 25 0 170.19 212.27 26.88 o 3 25 0 171.90 206.40 33.98 o 4 25 0 207.29 309.25 43.63 o 5 25 0 9.46 27.26 77.36 o 6 25 0 115.87 117.74 131.77 o 0 26 0 255.98 303.75 38.62 o 1 26 0 1740.08 1736.67 59.91 o 2 26 0 21.06 6.74 35.04 o 3 26 0 260.54 289.76 38.53 o 4 26 0 1.51 -17.71 32.36 o 5 26 0 59.17 76.82 53.57 o 6 26 0 0.08 42.92 117.07 o 1 27 0 226.90 255.73 29.46 o 2 27 0 96.23 91.63 27.56 o 3 27 0 19.86 115.17 34.45 o 4 27 0 206.95 248.46 63.74 o 5 27 0 4.45 -23.94 57.13 o 0 28 0 30.48 51.90 35.68 o 1 28 0 508.88 554.60 36.16 o 2 28 0 4.57 11.61 31.50 o 3 28 0 284.75 299.22 39.17 o 4 28 0 23.51 87.93 41.65 o 5 28 0 53.75 38.35 91.01 o 1 29 0 6.49 34.20 26.66 o 2 29 0 392.05 447.46 44.69 o 3 29 0 52.04 45.84 34.82 o 4 29 0 504.98 600.05 78.71 o 0 30 0 289.21 318.44 41.99 o 1 30 0 158.69 177.07 31.52 o 2 30 0 217.86 167.16 40.55 o 3 30 0 44.55 9.97 73.25 o 1 31 0 26.27 12.91 30.03 o 2 31 0 59.70 139.59 38.01 o 0 32 0 646.14 707.20 72.85 o -10 1 1 7.72 -26.92 36.64 o -9 1 1 8.45 16.35 30.88 o -8 1 1 43.44 27.64 26.57 o -7 1 1 15.75 -8.67 15.51 o -6 1 1 3536.72 3458.73 108.76 o -5 1 1 364.09 379.53 15.82 o -4 1 1 20406.49 20941.25 472.08 o -3 1 1 46.36 19.58 5.71 o -2 1 1 1891.30 1838.02 42.86 o -1 1 1 2061.12 2006.53 63.50 o 0 1 1 41.00 34.01 3.98 o 1 1 1 2961.03 2564.85 83.71 o 2 1 1 10855.86 11099.41 251.00 o 3 1 1 1612.18 1573.37 37.61 o 4 1 1 14204.08 14781.73 333.20 o 5 1 1 29.07 52.21 11.52 o 6 1 1 1921.65 1863.12 74.01 o 7 1 1 149.19 202.52 38.59 o 8 1 1 123.91 93.61 30.96 o 9 1 1 9.26 20.21 36.15 o -10 2 1 11.77 -11.24 37.01 o -9 2 1 18.87 49.27 31.74 o -8 2 1 54.41 65.81 29.09 o -7 2 1 167.78 195.46 19.53 o -6 2 1 231.85 259.31 14.67 o -5 2 1 200.41 263.68 12.70 o -4 2 1 623.70 653.09 19.58 o -3 2 1 1401.99 1528.90 36.92 o -2 2 1 475.76 505.70 16.01 o -1 2 1 55.21 -10.73 10.73 o 0 2 1 76.11 64.19 4.57 o 1 2 1 9.06 3.81 3.04 o 2 2 1 1530.33 1473.74 34.62 o 3 2 1 362.13 340.91 11.18 o 4 2 1 281.54 288.71 29.20 o 5 2 1 575.85 570.38 18.50 o 6 2 1 2.22 -8.95 22.80 o 7 2 1 209.77 199.11 27.95 o 8 2 1 3.46 -28.35 28.35 o 9 2 1 48.78 -3.92 35.29 o -10 3 1 2.00 -34.71 34.71 o -9 3 1 30.78 39.18 31.47 o -8 3 1 384.32 414.41 43.28 o -7 3 1 5.72 3.81 15.90 o -6 3 1 3736.39 3792.40 89.58 o -5 3 1 1341.07 1444.51 37.13 o -4 3 1 6526.09 6344.06 144.95 o -3 3 1 333.10 372.35 14.49 o -2 3 1 4143.88 4139.62 107.60 o -1 3 1 1554.52 1506.59 47.39 o 0 3 1 58.43 55.11 4.97 o 1 3 1 6633.14 6054.42 206.53 o 2 3 1 3120.24 2961.65 68.13 o 3 3 1 205.64 153.74 10.97 o 4 3 1 4725.59 4478.14 103.23 o 5 3 1 26.40 40.60 11.64 o 6 3 1 1770.21 1719.93 113.92 o 7 3 1 32.43 49.53 25.86 o 8 3 1 161.78 125.68 33.66 o 9 3 1 30.39 51.38 36.69 o -10 4 1 1.55 23.16 40.66 o -9 4 1 57.99 30.26 31.53 o -8 4 1 406.94 414.49 36.90 o -7 4 1 159.38 141.21 17.90 o -6 4 1 1116.90 1226.57 40.48 o -5 4 1 168.18 204.61 11.68 o -4 4 1 4.96 -0.04 7.33 o -3 4 1 3318.01 3665.02 95.93 o -2 4 1 13564.24 13825.01 354.81 o -1 4 1 325.03 391.41 12.72 o 0 4 1 241.21 256.83 14.93 o 1 4 1 9096.67 8995.33 298.22 o 2 4 1 20251.30 21763.03 557.98 o 3 4 1 8957.10 9082.63 205.88 o 4 4 1 108.51 101.96 7.84 o 5 4 1 88.40 102.25 16.30 o 6 4 1 131.80 153.15 27.81 o 7 4 1 123.64 128.53 27.66 o 8 4 1 35.46 28.16 31.90 o 9 4 1 1.36 13.24 34.10 o -10 5 1 13.27 -28.40 34.86 o -9 5 1 79.64 62.73 31.84 o -8 5 1 1.44 15.64 28.34 o -7 5 1 17.41 18.81 16.25 o -6 5 1 1291.52 1260.41 64.86 o -5 5 1 636.93 672.07 21.38 o -4 5 1 9065.89 9247.45 210.12 o -3 5 1 1213.95 1116.77 31.81 o -2 5 1 20632.10 21028.55 539.01 o -1 5 1 30.78 41.78 5.60 o 0 5 1 920.15 1077.45 30.71 o 1 5 1 254.29 196.71 10.24 o 2 5 1 6805.27 7053.51 182.23 o 3 5 1 2929.02 2923.76 129.12 o 4 5 1 4604.84 4453.88 102.86 o 5 5 1 1713.92 1727.43 52.15 o 6 5 1 479.03 509.75 34.71 o 7 5 1 8.85 3.86 27.07 o 8 5 1 3.17 3.64 32.10 o 9 5 1 4.82 -16.35 36.68 o -10 6 1 133.23 120.97 62.75 o -9 6 1 17.69 -3.19 33.15 o -8 6 1 263.87 277.85 34.20 o -7 6 1 295.56 323.93 21.97 o -6 6 1 255.60 254.11 17.06 o -5 6 1 568.44 616.84 31.37 o -4 6 1 786.04 782.44 25.30 o -3 6 1 641.55 662.06 21.08 o -2 6 1 102.16 116.19 7.49 o -1 6 1 130.46 169.81 7.87 o 0 6 1 14449.15 14951.80 336.59 o 1 6 1 1849.83 1607.13 47.08 o 2 6 1 6900.33 7152.64 185.56 o 3 6 1 996.62 867.06 23.57 o 4 6 1 2083.48 2090.03 78.27 o 5 6 1 1144.89 1132.93 37.39 o 6 6 1 133.79 163.12 26.59 o 7 6 1 169.22 217.17 31.78 o 8 6 1 84.49 30.72 30.49 o 9 6 1 54.42 53.35 37.92 o -10 7 1 18.60 -2.96 49.32 o -9 7 1 3.11 -20.17 30.88 o -8 7 1 373.46 413.27 44.72 o -7 7 1 717.35 684.89 33.99 o -6 7 1 425.63 455.23 19.91 o -5 7 1 2004.99 1923.50 59.91 o -4 7 1 59.28 73.83 9.64 o -3 7 1 6496.97 6442.08 167.33 o -2 7 1 11418.49 11997.38 308.99 o -1 7 1 7786.88 7980.15 181.03 o 0 7 1 328.70 296.36 15.02 o 1 7 1 1321.28 1251.38 36.80 o 2 7 1 782.92 694.73 23.03 o 3 7 1 6189.89 6559.47 149.85 o 4 7 1 29.55 27.39 8.55 o 5 7 1 1494.12 1469.94 61.84 o 6 7 1 226.35 201.39 25.89 o 7 7 1 542.78 626.85 43.86 o 8 7 1 2.90 -27.42 30.67 o 9 7 1 31.67 29.05 36.07 o -10 8 1 46.03 37.36 39.83 o -9 8 1 183.16 114.97 36.12 o -8 8 1 267.04 299.82 36.02 o -7 8 1 81.18 66.90 17.09 o -6 8 1 1707.09 1573.09 41.47 o -5 8 1 2.36 -0.10 10.84 o -4 8 1 26.04 23.24 9.09 o -3 8 1 2986.68 3448.44 91.34 o -2 8 1 2345.63 2378.27 63.98 o -1 8 1 77.47 119.80 7.61 o 0 8 1 35600.18 34782.30 781.35 o 1 8 1 303.22 317.95 16.58 o 2 8 1 15132.65 15757.17 405.94 o 3 8 1 147.03 84.75 17.04 o 4 8 1 1353.99 1455.72 37.68 o 5 8 1 942.52 966.75 50.29 o 6 8 1 482.67 481.03 66.81 o 7 8 1 442.57 541.61 49.95 o 8 8 1 37.83 -5.34 31.75 o 9 8 1 4.90 5.70 56.89 o -10 9 1 3.51 -15.35 37.33 o -9 9 1 0.41 -33.29 33.29 o -8 9 1 156.41 155.59 31.39 o -7 9 1 1102.31 1028.31 64.89 o -6 9 1 57.64 63.49 12.57 o -5 9 1 7255.07 7196.58 365.71 o -4 9 1 1295.53 1548.83 44.89 o -3 9 1 13949.95 15090.92 388.78 o -2 9 1 930.98 984.21 30.29 o -1 9 1 130.10 131.37 9.42 o 0 9 1 1058.49 996.75 34.68 o 1 9 1 837.02 859.57 28.79 o 2 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