#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/57/2235784.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_2235784_Fobs loop_ _publ_author_name 'Xiong, Hui-Ping' 'Gao, Shou-Hong' 'Li, Chun-Tong' 'Wu, Zhi-Jun' _publ_section_title ; (2RS)-2-(2,4-Difluorophenyl)-1-[(4-iodobenzyl)(methyl)amino]-3-(1H-1,2,4-triazol-1-yl)propan-2-ol ; _journal_coeditor_code FB2257 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2447 _journal_page_last o2448 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.895 _cell_angle_gamma 90.000 _cell_length_a 34.3977 _cell_length_b 5.8120 _cell_length_c 21.6194 _exptl_crystal_F_000 1920.00 _reflns_d_resolution_high 0.8035 _[local]_cod_data_source_file fb2257Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a10225b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 852.54 _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' '-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 4 0 0 7035.49 8407.65 1213.40 o 6 0 0 54361.44 60562.80 966.50 o 8 0 0 57326.99 62933.58 775.90 o 10 0 0 116196.76 128260.33 501.77 o 12 0 0 145205.22 161876.28 1492.08 o 14 0 0 32843.23 33150.04 1145.64 o 16 0 0 51103.26 56376.03 4787.29 o 18 0 0 8322.68 9409.63 1418.96 o 20 0 0 1564.14 1668.16 43.88 o 22 0 0 20915.17 21787.77 846.97 o 24 0 0 17860.02 17194.30 1125.77 o 26 0 0 24455.03 25018.79 269.28 o 28 0 0 7818.30 7714.58 149.64 o 30 0 0 676.23 759.41 59.02 o 32 0 0 64.61 43.09 36.92 o 34 0 0 349.63 278.34 47.29 o 36 0 0 3144.63 3123.66 161.68 o 38 0 0 3374.32 3651.52 181.23 o 1 1 0 6338.42 5813.15 212.98 o 3 1 0 46398.05 44783.60 3633.83 o 5 1 0 12309.62 12965.92 350.74 o 7 1 0 7115.83 7188.21 132.74 o 9 1 0 5754.55 5747.52 179.77 o 11 1 0 6785.46 7198.71 49.91 o 13 1 0 6738.30 6978.57 92.67 o 15 1 0 836.73 772.85 20.99 o 17 1 0 4055.45 4203.43 179.29 o 19 1 0 2638.88 2766.45 136.96 o 21 1 0 428.59 505.10 57.88 o 23 1 0 29.86 41.46 18.75 o 25 1 0 1165.56 1072.32 56.10 o 27 1 0 181.26 232.78 27.67 o 29 1 0 513.09 483.52 35.04 o 31 1 0 167.27 196.43 30.82 o 33 1 0 207.07 236.09 31.24 o 35 1 0 233.76 267.25 40.08 o 37 1 0 127.49 140.04 51.62 o 0 2 0 22015.39 20837.91 1023.70 o 2 2 0 74967.67 67485.53 1376.91 o 4 2 0 37377.57 35509.84 1088.38 o 6 2 0 734.17 651.76 57.40 o 8 2 0 9004.16 8618.78 88.64 o 10 2 0 30633.26 32281.52 169.98 o 12 2 0 34999.81 35668.12 519.61 o 14 2 0 27812.58 28414.14 389.52 o 16 2 0 24171.62 24953.69 327.94 o 18 2 0 662.85 687.41 26.70 o 20 2 0 2136.65 2108.99 81.57 o 22 2 0 5249.22 5007.04 69.09 o 24 2 0 14347.47 13966.97 215.69 o 26 2 0 8884.79 9370.93 221.52 o 28 2 0 3377.75 3463.72 67.52 o 30 2 0 2477.73 2539.28 86.54 o 32 2 0 11.59 18.97 26.18 o 34 2 0 1239.89 1211.04 75.84 o 36 2 0 1066.41 1117.19 111.13 o 1 3 0 18408.97 17622.57 326.63 o 3 3 0 2838.32 2728.75 75.60 o 5 3 0 448.65 601.30 39.77 o 7 3 0 1801.18 1863.40 119.91 o 9 3 0 90.81 131.07 44.18 o 11 3 0 17506.54 17054.97 472.93 o 13 3 0 8056.32 7684.45 312.84 o 15 3 0 1640.23 1630.02 44.56 o 17 3 0 161.14 229.94 25.38 o 19 3 0 35.85 85.50 27.10 o 21 3 0 233.21 299.93 31.02 o 23 3 0 5100.30 5027.82 118.53 o 25 3 0 3483.76 3448.30 74.48 o 27 3 0 948.30 956.83 45.13 o 29 3 0 139.43 220.56 36.50 o 31 3 0 189.19 241.28 44.04 o 33 3 0 326.46 252.61 45.98 o 35 3 0 445.78 426.74 60.40 o 0 4 0 9685.52 9437.10 204.14 o 2 4 0 3411.11 3179.34 143.19 o 4 4 0 3221.93 2989.85 83.39 o 6 4 0 1184.46 1150.64 36.99 o 8 4 0 194.80 261.59 30.76 o 10 4 0 1217.78 1241.88 54.50 o 12 4 0 5701.67 5744.11 212.07 o 14 4 0 2423.67 2618.91 90.03 o 16 4 0 3922.53 3911.78 139.16 o 18 4 0 2568.05 2644.80 63.37 o 20 4 0 0.83 37.84 24.93 o 22 4 0 178.63 239.48 29.57 o 24 4 0 1179.95 1171.54 66.80 o 26 4 0 1830.82 1862.83 69.85 o 28 4 0 882.31 1011.85 55.96 o 30 4 0 167.61 294.93 49.96 o 32 4 0 51.14 63.66 62.09 o 1 5 0 8968.24 8591.82 206.11 o 3 5 0 463.71 443.49 47.69 o 5 5 0 2409.11 2260.84 82.99 o 7 5 0 1117.48 1140.68 102.15 o 9 5 0 1611.69 1638.87 106.60 o 11 5 0 5496.18 5649.63 132.51 o 13 5 0 2345.62 2502.37 92.27 o 15 5 0 1466.18 1610.88 78.28 o 17 5 0 1720.52 1944.30 122.70 o 19 5 0 94.49 141.79 41.30 o 21 5 0 614.19 582.34 57.69 o 23 5 0 181.22 208.11 35.39 o 25 5 0 908.04 982.55 56.69 o 27 5 0 1332.81 1530.98 69.61 o 0 6 0 553.12 355.19 70.65 o 2 6 0 167.74 202.93 46.15 o 4 6 0 139.99 223.55 44.20 o 6 6 0 3.12 29.08 35.95 o 8 6 0 227.69 249.18 47.49 o 10 6 0 171.23 210.22 47.73 o 12 6 0 52.93 69.75 40.13 o 14 6 0 21.34 52.87 40.43 o 16 6 0 138.17 221.53 47.33 o 18 6 0 5.30 52.00 40.62 o 20 6 0 1.28 51.24 43.63 o 1 7 0 152.65 156.52 47.16 o 3 7 0 283.96 280.84 52.68 o 5 7 0 216.14 299.91 55.58 o 7 7 0 15.29 31.98 44.38 o 9 7 0 400.41 418.92 82.32 o -39 1 1 177.63 238.54 49.37 o -37 1 1 2280.24 2430.50 102.82 o -35 1 1 5806.60 5935.06 171.19 o -33 1 1 5511.64 5464.29 110.80 o -31 1 1 3654.23 3651.63 124.90 o -29 1 1 1579.31 1584.56 51.36 o -27 1 1 108.97 79.39 25.31 o -25 1 1 11899.86 11591.33 437.87 o -23 1 1 16642.70 17145.85 438.98 o -21 1 1 37234.22 37555.39 279.88 o -19 1 1 33426.86 34256.40 686.69 o -17 1 1 14900.16 15293.64 254.07 o -15 1 1 9.83 100.15 51.61 o -13 1 1 28939.50 29729.10 120.29 o -11 1 1 27888.46 28059.96 586.75 o -9 1 1 107957.74 114553.25 1916.55 o -7 1 1 86636.53 91902.93 1088.72 o -5 1 1 81189.90 83294.81 734.89 o -3 1 1 5106.10 5294.58 209.65 o -1 1 1 26331.72 25487.24 1364.87 o 1 1 1 21695.58 21956.66 396.89 o 3 1 1 313646.44 254104.03 4026.36 o 5 1 1 33328.38 31696.69 459.60 o 7 1 1 89153.97 90492.04 423.90 o 9 1 1 50389.36 52688.06 665.39 o 11 1 1 1817.75 1859.80 87.08 o 13 1 1 28122.25 30707.63 322.02 o 15 1 1 32239.85 33939.31 663.41 o 17 1 1 21199.89 21140.18 312.50 o 19 1 1 42546.70 44966.13 501.20 o 21 1 1 9705.02 9784.21 255.21 o 23 1 1 64.61 69.14 24.32 o 25 1 1 2965.34 3024.68 74.88 o 27 1 1 10922.41 10600.79 256.38 o 29 1 1 12044.11 12224.11 141.27 o 31 1 1 3713.54 4033.35 86.88 o 33 1 1 2037.55 2233.17 68.36 o 35 1 1 335.82 347.99 52.83 o 37 1 1 339.71 389.50 53.90 o -36 2 1 1124.46 1050.48 104.32 o -34 2 1 671.77 604.86 57.53 o -32 2 1 2386.08 2152.71 90.08 o -30 2 1 2808.93 2731.02 95.19 o -28 2 1 352.59 417.75 30.39 o -26 2 1 332.63 349.61 27.09 o -24 2 1 2233.05 2222.27 49.07 o -22 2 1 7519.26 7354.00 103.08 o -20 2 1 2591.81 2387.16 57.29 o -18 2 1 3758.30 3737.41 53.09 o -16 2 1 2736.85 2903.44 60.92 o -14 2 1 2359.50 2432.65 44.17 o -12 2 1 5616.64 5644.64 128.51 o -10 2 1 23124.38 23089.78 167.68 o -8 2 1 16295.35 16568.43 162.66 o -6 2 1 2113.54 2331.71 52.28 o -4 2 1 8767.80 8242.07 349.15 o -2 2 1 119.00 106.43 12.23 o 0 2 1 2865.10 2886.81 112.94 o 2 2 1 12158.24 11140.61 541.25 o 4 2 1 32419.83 28380.73 1835.28 o 6 2 1 9177.73 9293.48 301.64 o 8 2 1 2460.05 2436.46 45.94 o 10 2 1 2160.91 2055.22 72.65 o 12 2 1 39.37 85.96 25.08 o 14 2 1 18398.26 19351.35 189.17 o 16 2 1 14159.47 15021.82 278.05 o 18 2 1 407.09 447.19 48.49 o 20 2 1 100.67 135.49 24.12 o 22 2 1 34.03 71.63 35.25 o 24 2 1 15.33 93.33 26.40 o 26 2 1 5028.11 4661.95 129.17 o 28 2 1 1993.65 1910.25 70.90 o 30 2 1 223.50 272.39 37.85 o 32 2 1 60.89 47.95 32.34 o 34 2 1 13.76 38.35 41.25 o 36 2 1 138.25 139.83 49.11 o -35 3 1 963.31 974.27 103.81 o -33 3 1 363.09 382.97 50.63 o -31 3 1 1361.27 1342.16 61.44 o -29 3 1 46.31 71.92 30.84 o -27 3 1 405.35 515.89 59.94 o -25 3 1 891.71 969.90 42.93 o -23 3 1 6877.48 6768.35 96.46 o -21 3 1 7972.07 7636.03 108.96 o -19 3 1 8113.88 8231.69 166.09 o -17 3 1 3554.43 3519.07 63.50 o -15 3 1 48.08 84.02 26.68 o -13 3 1 3161.29 3020.90 82.52 o -11 3 1 5874.60 5779.84 181.71 o -9 3 1 29483.77 29622.28 471.51 o -7 3 1 21190.63 21252.17 1323.55 o -5 3 1 11089.78 11177.30 219.52 o -3 3 1 10220.35 10237.11 67.90 o -1 3 1 1897.08 1795.36 27.38 o 1 3 1 5718.74 5428.06 147.22 o 3 3 1 30723.14 29490.25 886.51 o 5 3 1 22777.75 21484.40 1021.21 o 7 3 1 9545.20 8714.02 365.55 o 9 3 1 1497.60 1588.10 93.35 o 11 3 1 1103.53 1339.36 39.09 o 13 3 1 51.30 72.44 20.18 o 15 3 1 11709.78 11445.24 113.72 o 17 3 1 11323.43 11278.99 157.03 o 19 3 1 6382.40 6378.77 150.13 o 21 3 1 1772.58 1876.55 54.37 o 23 3 1 1689.24 1694.06 86.85 o 25 3 1 243.01 243.04 41.40 o 27 3 1 4062.39 4259.38 118.75 o 29 3 1 2565.45 2584.46 85.63 o 31 3 1 1609.62 1684.10 98.63 o 33 3 1 963.00 992.32 73.06 o -32 4 1 1028.38 954.32 70.30 o -30 4 1 755.65 626.97 60.18 o -28 4 1 85.96 97.36 28.68 o -26 4 1 665.06 769.77 43.06 o -24 4 1 1817.37 1887.49 58.58 o -22 4 1 1897.18 1921.44 75.75 o -20 4 1 3051.59 2840.90 84.33 o -18 4 1 4598.75 4497.49 80.66 o -16 4 1 2956.45 2767.83 62.96 o -14 4 1 657.02 700.99 34.79 o -12 4 1 1090.62 1119.10 58.71 o -10 4 1 11171.34 10821.59 348.65 o -8 4 1 16315.96 16027.04 345.45 o -6 4 1 3768.07 3414.35 88.30 o -4 4 1 1054.55 1049.74 168.11 o -2 4 1 3.17 73.80 24.42 o 0 4 1 372.19 400.22 40.77 o 2 4 1 13877.26 13081.10 170.72 o 4 4 1 5280.75 4626.82 229.97 o 6 4 1 2900.82 2973.06 166.28 o 8 4 1 10842.29 11140.65 394.69 o 10 4 1 1273.50 1340.44 47.51 o 12 4 1 6310.72 5690.08 623.47 o 14 4 1 6817.07 6524.46 429.87 o 16 4 1 1279.16 1197.48 63.65 o 18 4 1 3631.54 3571.80 83.17 o 20 4 1 1771.55 1850.75 65.37 o 22 4 1 22.10 21.95 27.35 o 24 4 1 377.11 301.95 45.06 o 26 4 1 446.60 404.70 41.75 o 28 4 1 1849.16 1778.47 72.45 o 30 4 1 936.56 952.89 58.22 o -27 5 1 119.80 208.82 46.96 o -25 5 1 704.98 746.63 50.60 o -23 5 1 423.39 446.80 42.35 o -21 5 1 217.84 330.39 37.92 o -19 5 1 363.15 367.30 39.66 o -17 5 1 94.61 209.46 35.43 o -15 5 1 813.03 811.26 50.13 o -13 5 1 11.77 116.82 33.03 o -11 5 1 960.62 1070.53 53.96 o -9 5 1 4755.44 4543.31 116.35 o -7 5 1 118.77 186.80 37.44 o -5 5 1 268.07 339.90 45.98 o -3 5 1 50.42 76.50 32.58 o -1 5 1 2153.86 2032.98 80.78 o 1 5 1 2378.98 2284.10 84.25 o 3 5 1 128.17 112.53 37.71 o 5 5 1 65.29 160.02 39.60 o 7 5 1 2177.00 2109.18 83.53 o 9 5 1 229.72 290.31 45.56 o 11 5 1 485.70 596.07 53.93 o 13 5 1 132.88 223.00 43.78 o 15 5 1 47.74 135.63 43.28 o 17 5 1 941.28 1040.35 70.68 o 19 5 1 612.86 636.51 60.08 o 21 5 1 2.61 50.16 41.30 o 23 5 1 2.65 -18.50 55.51 o 25 5 1 57.07 59.84 32.26 o 27 5 1 18.45 34.16 31.92 o -22 6 1 627.14 751.70 68.04 o -20 6 1 1563.61 1707.16 150.44 o -18 6 1 392.56 527.44 59.07 o -16 6 1 35.38 70.94 37.50 o -14 6 1 62.08 81.46 40.67 o -12 6 1 922.48 930.22 82.61 o -10 6 1 640.14 697.47 70.16 o -8 6 1 2035.39 2070.17 228.62 o -6 6 1 2784.18 2657.22 99.76 o -4 6 1 30.71 66.94 39.08 o -2 6 1 498.79 511.54 53.39 o 0 6 1 24.09 41.10 39.94 o 2 6 1 2720.16 2509.16 96.85 o 4 6 1 2381.97 2423.39 95.21 o 6 6 1 95.18 115.41 42.18 o 8 6 1 270.80 350.33 54.31 o 10 6 1 47.59 84.84 41.65 o 12 6 1 5.31 30.53 40.61 o 14 6 1 716.88 716.71 63.69 o 16 6 1 858.17 941.57 106.48 o 18 6 1 127.49 271.99 76.70 o 20 6 1 442.42 615.34 84.52 o -9 7 1 34.04 7.79 63.30 o -7 7 1 246.92 255.52 55.77 o -5 7 1 73.24 76.15 44.73 o -3 7 1 49.32 87.63 44.42 o -1 7 1 11.01 9.74 39.60 o 1 7 1 5.52 2.84 41.46 o 3 7 1 49.61 8.98 42.69 o 5 7 1 36.00 26.00 42.13 o 7 7 1 37.05 71.80 46.45 o 9 7 1 7.69 67.20 63.79 o -40 0 2 2312.00 2423.83 154.69 o -38 0 2 1263.34 1355.34 116.52 o -36 0 2 411.33 455.96 75.02 o -34 0 2 3971.24 4035.29 168.71 o -32 0 2 8174.79 8371.52 235.89 o -30 0 2 6886.24 6796.96 137.06 o -28 0 2 24512.53 24823.93 260.75 o -26 0 2 32000.27 31953.18 291.58 o -24 0 2 415.92 452.20 30.32 o -22 0 2 12875.51 12639.55 696.50 o -20 0 2 19148.67 18290.44 978.78 o -18 0 2 54998.19 58976.26 393.25 o -16 0 2 69470.20 76617.88 429.02 o -14 0 2 75161.25 61685.26 19659.39 o -12 0 2 300.75 280.81 47.76 o -10 0 2 6985.03 7815.51 1182.26 o -8 0 2 1673.64 2289.43 646.37 o -6 0 2 27630.53 30809.01 958.39 o -4 0 2 56548.60 65602.96 485.58 o -2 0 2 38106.45 44412.76 372.28 o 0 0 2 3287.83 3885.89 59.37 o 2 0 2 17137.09 20048.63 198.54 o 4 0 2 10799.62 12303.08 926.55 o 6 0 2 71634.36 76316.47 2295.83 o 8 0 2 1658.72 1383.84 132.69 o 10 0 2 31538.69 33462.25 1169.16 o 12 0 2 18603.13 20357.34 1282.11 o 14 0 2 5754.86 6754.96 449.99 o 16 0 2 4360.59 5093.35 117.58 o 18 0 2 22400.32 24885.55 933.61 o 20 0 2 11943.64 13131.39 1224.07 o 22 0 2 47811.83 50687.04 3326.72 o 24 0 2 9611.53 10465.49 175.18 o 26 0 2 997.07 921.15 61.34 o 28 0 2 277.58 255.43 61.37 o 30 0 2 9942.88 8994.70 178.91 o 32 0 2 6456.97 6566.50 157.52 o 34 0 2 3221.48 3596.70 124.27 o 36 0 2 3182.94 3304.96 124.46 o -39 1 2 256.53 253.38 49.81 o -37 1 2 198.96 240.33 61.37 o -35 1 2 76.36 89.78 40.25 o -33 1 2 32.79 20.30 33.70 o -31 1 2 1819.52 1691.13 60.70 o -29 1 2 4526.78 4070.38 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227.26 51.49 o -38 2 2 438.41 388.73 78.43 o -36 2 2 1.93 -12.17 49.67 o -34 2 2 2168.93 2115.07 133.72 o -32 2 2 3411.00 3398.36 105.20 o -30 2 2 7419.19 7117.61 185.58 o -28 2 2 10940.38 10712.79 320.47 o -26 2 2 1013.83 1054.92 54.26 o -24 2 2 514.87 516.60 27.48 o -22 2 2 2286.77 2206.92 66.37 o -20 2 2 12103.52 12435.35 147.76 o -18 2 2 39080.38 40631.36 271.42 o -16 2 2 14869.40 14632.68 190.00 o -14 2 2 12842.60 13222.08 122.22 o -12 2 2 21091.28 21873.91 154.35 o -10 2 2 5433.25 5620.54 138.79 o -8 2 2 30607.73 30638.96 190.30 o -6 2 2 74589.23 72485.05 595.73 o -4 2 2 21880.36 21102.69 475.95 o -2 2 2 81271.98 70931.98 628.01 o 0 2 2 12297.46 11805.16 120.23 o 2 2 2 3903.59 3911.49 152.92 o 4 2 2 2868.62 2596.75 79.03 o 6 2 2 44376.32 43334.83 357.52 o 8 2 2 32003.96 31742.74 235.22 o 10 2 2 35555.50 34790.60 362.58 o 12 2 2 17030.29 17973.97 129.48 o 14 2 2 5221.28 5275.17 155.52 o 16 2 2 2841.70 3089.10 70.65 o 18 2 2 14527.34 14284.02 552.29 o 20 2 2 13111.86 13782.27 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