#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/81/2218136.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_2218136_Fobs loop_ _publ_author_name 'Serwer, Monazza' 'Khawar Rauf, M.' 'Ebihara, Masahiro' 'Hameed, Shahid' _publ_section_title ; (R)-1-(4-Bromobenzoyl)-4-(1-phenylpropyl)thiosemicarbazide ; _journal_coeditor_code HG2385 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o812 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.2630 _cell_length_b 9.6981 _cell_length_c 27.6515 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file hg2385Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _khawar80' _shelx_refln_list_code 4 _shelx_F_calc_maximum 186.71 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 7827.85 8099.81 251.68 o 4 0 0 2052.13 1869.33 71.28 o 6 0 0 495.83 663.29 111.60 o 8 0 0 1077.84 1253.39 160.41 o 1 1 0 525.86 533.61 10.13 o 2 1 0 12435.38 12525.00 222.23 o 3 1 0 4106.07 4079.07 85.23 o 4 1 0 202.03 129.45 16.06 o 5 1 0 798.60 919.74 74.04 o 6 1 0 348.40 426.42 74.36 o 7 1 0 1928.75 1766.31 129.54 o 8 1 0 218.79 342.32 170.28 o 0 2 0 5222.02 5114.19 82.62 o 1 2 0 598.77 498.96 10.01 o 2 2 0 1266.77 1360.34 25.36 o 3 2 0 4939.36 4742.77 90.03 o 4 2 0 93.28 84.51 12.52 o 5 2 0 3514.02 3066.87 160.74 o 6 2 0 861.37 902.25 76.59 o 7 2 0 579.87 570.96 108.41 o 8 2 0 321.43 224.20 63.64 o 1 3 0 1468.01 1503.85 21.48 o 2 3 0 5233.62 5206.83 81.14 o 3 3 0 3.69 48.59 14.25 o 4 3 0 42.85 60.81 17.56 o 5 3 0 1186.66 1104.34 43.61 o 6 3 0 3726.25 3624.82 167.46 o 7 3 0 974.65 898.20 144.84 o 0 4 0 4682.43 4599.15 92.88 o 1 4 0 815.28 736.22 16.51 o 2 4 0 664.28 694.33 22.63 o 3 4 0 1375.41 1434.60 43.44 o 4 4 0 4856.43 4762.33 114.39 o 5 4 0 1122.29 1088.81 45.31 o 6 4 0 355.76 272.75 51.21 o 7 4 0 89.55 103.68 41.07 o 1 5 0 191.75 144.83 8.24 o 2 5 0 8.59 66.41 12.71 o 3 5 0 4655.32 4427.27 115.49 o 4 5 0 531.67 547.06 31.71 o 5 5 0 15.86 105.92 27.26 o 6 5 0 277.76 247.07 49.70 o 7 5 0 524.97 566.63 71.83 o 0 6 0 6854.35 6631.22 165.46 o 1 6 0 1238.29 1182.25 28.65 o 2 6 0 578.16 626.40 18.71 o 3 6 0 7.83 77.53 28.83 o 4 6 0 777.74 745.49 38.79 o 5 6 0 470.91 423.91 34.41 o 6 6 0 108.39 98.06 43.93 o 7 6 0 60.65 93.22 88.70 o 1 7 0 744.98 762.31 30.68 o 2 7 0 3910.96 3830.14 69.14 o 3 7 0 2.02 72.15 20.46 o 4 7 0 660.48 681.93 37.94 o 5 7 0 131.87 132.78 22.51 o 6 7 0 1650.93 1976.00 113.57 o 0 8 0 11.01 117.68 44.81 o 1 8 0 608.53 594.90 31.25 o 2 8 0 1046.81 1040.35 37.01 o 3 8 0 1087.47 1094.96 36.10 o 4 8 0 217.60 215.77 21.88 o 5 8 0 1228.91 1268.03 56.08 o 1 9 0 820.81 898.10 54.16 o 2 9 0 1142.87 1139.93 47.35 o 3 9 0 225.69 275.69 37.56 o 4 9 0 181.27 218.33 47.98 o 5 9 0 100.98 123.98 35.47 o 0 10 0 3901.02 4004.85 119.53 o 1 10 0 378.84 337.87 35.12 o 2 10 0 1067.99 1056.94 53.42 o 3 10 0 35.40 86.53 41.08 o 4 10 0 191.59 203.00 39.50 o 1 11 0 37.66 129.32 47.04 o 2 11 0 176.94 154.44 33.65 o 3 11 0 73.59 132.07 47.00 o 0 12 0 25.60 156.92 63.97 o 1 12 0 42.57 86.00 37.64 o 2 12 0 35.98 48.95 40.48 o 1 0 1 3116.70 2875.63 87.79 o 2 0 1 746.84 648.03 23.53 o 3 0 1 55.65 80.94 19.54 o 4 0 1 526.69 623.61 53.27 o 5 0 1 771.62 705.94 19.45 o 6 0 1 1914.04 2203.00 285.28 o 7 0 1 1720.52 1803.94 225.29 o 8 0 1 593.18 608.26 95.61 o -8 1 1 261.97 327.82 84.80 o -7 1 1 584.29 661.05 83.96 o -6 1 1 516.24 532.54 73.39 o -5 1 1 2877.06 2606.23 100.51 o -4 1 1 1848.07 1714.22 35.99 o -3 1 1 905.11 883.42 24.40 o -2 1 1 6892.94 6937.50 137.56 o -1 1 1 6794.54 6484.28 98.90 o 1 1 1 6255.17 6167.93 142.46 o 2 1 1 7267.54 7209.88 130.25 o 3 1 1 667.15 695.64 30.71 o 4 1 1 1811.21 1773.11 56.72 o 5 1 1 2719.32 2585.57 67.95 o 6 1 1 366.67 448.38 60.30 o 7 1 1 660.11 666.39 75.58 o 8 1 1 319.42 316.41 122.96 o -8 2 1 457.57 307.25 67.37 o -7 2 1 457.59 438.57 68.03 o -6 2 1 114.44 110.23 38.74 o -5 2 1 378.96 365.13 28.59 o -4 2 1 2193.68 2195.81 51.33 o -3 2 1 4249.03 4122.77 83.55 o -2 2 1 4563.75 4670.00 70.76 o -1 2 1 2916.55 2977.45 53.59 o 0 2 1 19046.76 19235.45 237.57 o 1 2 1 2732.45 2840.10 38.58 o 2 2 1 4407.06 4540.72 81.59 o 3 2 1 3888.90 3807.49 79.57 o 4 2 1 2115.46 2036.87 49.43 o 5 2 1 344.86 372.82 22.17 o 6 2 1 81.79 97.89 51.84 o 7 2 1 293.49 321.72 61.05 o 8 2 1 341.83 347.40 115.91 o -7 3 1 562.89 496.45 69.16 o -6 3 1 269.42 308.20 73.27 o -5 3 1 200.18 177.41 17.11 o -4 3 1 4420.75 4486.54 99.07 o -3 3 1 3154.30 3090.00 64.03 o -2 3 1 1675.25 1712.06 39.08 o -1 3 1 2938.38 2948.73 74.66 o 0 3 1 15261.61 15288.58 177.58 o 1 3 1 2150.94 2306.56 35.18 o 2 3 1 1524.01 1578.46 33.20 o 3 3 1 3205.84 3089.23 60.79 o 4 3 1 5114.27 5140.49 101.57 o 5 3 1 183.10 203.64 21.18 o 6 3 1 291.18 479.92 65.33 o 7 3 1 429.04 351.07 88.20 o -7 4 1 198.94 161.71 43.86 o -6 4 1 805.39 930.23 132.23 o -5 4 1 730.93 721.75 39.89 o -4 4 1 3141.75 3072.89 135.63 o -3 4 1 135.16 157.97 20.50 o -2 4 1 2863.53 2731.84 59.56 o -1 4 1 2229.37 2088.76 37.00 o 0 4 1 381.18 446.69 15.07 o 1 4 1 2046.72 1939.14 34.49 o 2 4 1 3071.66 2967.62 56.24 o 3 4 1 142.96 177.45 18.01 o 4 4 1 3007.33 2902.95 78.17 o 5 4 1 530.81 493.30 34.51 o 6 4 1 743.49 660.72 56.02 o 7 4 1 298.09 373.17 91.23 o -7 5 1 719.49 569.26 67.99 o -6 5 1 3021.84 2893.09 110.12 o -5 5 1 790.20 808.30 45.22 o -4 5 1 1571.62 1603.83 60.16 o -3 5 1 2403.30 2445.93 68.47 o -2 5 1 1636.68 1673.38 31.86 o -1 5 1 546.43 517.80 20.79 o 0 5 1 25.05 144.35 31.69 o 1 5 1 749.52 681.40 17.93 o 2 5 1 2265.55 2306.57 45.63 o 3 5 1 2331.81 2279.21 56.35 o 4 5 1 1592.93 1558.27 49.29 o 5 5 1 723.04 735.97 35.97 o 6 5 1 2983.18 2965.07 201.98 o 7 5 1 736.66 738.56 168.35 o -7 6 1 489.19 610.26 76.49 o -6 6 1 113.98 156.23 36.72 o -5 6 1 1404.48 1460.16 51.30 o -4 6 1 2063.95 1938.60 53.46 o -3 6 1 431.22 506.34 24.65 o -2 6 1 1907.17 1965.83 36.66 o -1 6 1 4122.41 3911.95 87.24 o 0 6 1 23.99 69.93 12.07 o 1 6 1 3952.95 3824.97 62.87 o 2 6 1 1870.54 1899.26 39.98 o 3 6 1 388.36 385.28 32.11 o 4 6 1 2038.72 1982.78 78.21 o 5 6 1 1425.53 1388.76 63.69 o 6 6 1 146.34 195.54 62.78 o 7 6 1 475.68 490.48 88.65 o -6 7 1 98.03 108.09 55.61 o -5 7 1 112.77 134.75 26.20 o -4 7 1 1693.67 1667.89 53.48 o -3 7 1 1773.98 1751.64 40.80 o -2 7 1 2352.65 2468.16 50.82 o -1 7 1 1070.13 997.38 37.34 o 0 7 1 1240.48 1166.15 33.74 o 1 7 1 1016.10 988.28 32.17 o 2 7 1 2510.51 2523.71 47.48 o 3 7 1 2103.29 1991.63 57.62 o 4 7 1 1465.71 1595.70 62.98 o 5 7 1 193.81 231.83 34.21 o 6 7 1 67.86 85.03 53.64 o -5 8 1 29.21 107.62 35.50 o -4 8 1 1371.17 1353.95 65.47 o -3 8 1 461.66 466.61 25.01 o -2 8 1 402.88 387.07 22.56 o -1 8 1 1052.11 1144.91 42.81 o 0 8 1 3661.28 3509.31 73.56 o 1 8 1 1470.67 1554.50 56.75 o 2 8 1 530.84 485.77 40.56 o 3 8 1 548.82 543.80 28.00 o 4 8 1 1050.15 1063.98 42.13 o 5 8 1 83.43 89.47 22.01 o -5 9 1 139.35 137.26 53.63 o -4 9 1 643.97 671.63 51.59 o -3 9 1 212.72 227.49 28.98 o -2 9 1 2305.08 2419.20 78.22 o -1 9 1 321.45 310.06 30.41 o 0 9 1 92.87 140.02 19.89 o 1 9 1 243.06 296.16 33.06 o 2 9 1 2088.06 2072.54 67.95 o 3 9 1 318.18 270.29 33.63 o 4 9 1 657.28 614.65 51.12 o 5 9 1 152.08 157.34 34.92 o -4 10 1 82.43 73.48 26.64 o -3 10 1 35.25 141.85 35.54 o -2 10 1 881.65 940.96 51.82 o -1 10 1 719.48 749.93 43.02 o 0 10 1 29.85 123.62 27.07 o 1 10 1 625.49 714.58 158.80 o 2 10 1 645.45 711.40 46.30 o 3 10 1 73.82 125.52 51.68 o 4 10 1 80.77 124.40 30.70 o -3 11 1 16.36 120.72 56.79 o -2 11 1 442.50 531.66 57.00 o -1 11 1 450.19 479.56 46.38 o 0 11 1 34.55 59.46 32.42 o 1 11 1 496.84 552.01 46.11 o 2 11 1 481.09 489.14 50.12 o 3 11 1 2.79 106.03 48.76 o -2 12 1 236.25 158.45 46.11 o -1 12 1 151.10 151.62 54.36 o 0 12 1 175.81 244.79 36.06 o 1 12 1 179.89 174.63 32.76 o 2 12 1 255.01 285.84 46.03 o 1 0 2 91.25 90.92 8.59 o 2 0 2 327.37 370.24 18.83 o 3 0 2 13817.68 13581.49 410.63 o 4 0 2 174.54 255.76 36.78 o 5 0 2 24.03 116.81 59.23 o 6 0 2 970.19 893.36 110.38 o 7 0 2 660.84 834.04 92.97 o 8 0 2 25.17 144.32 76.81 o -8 1 2 777.37 897.20 97.81 o -7 1 2 125.59 90.16 39.27 o -6 1 2 94.22 199.45 93.18 o -5 1 2 550.27 559.30 46.37 o -4 1 2 6199.82 6154.03 161.11 o -3 1 2 387.03 434.31 46.27 o -2 1 2 1923.90 2018.28 39.01 o -1 1 2 2567.30 2547.54 71.11 o 2 1 2 1835.02 1989.89 45.63 o 3 1 2 174.80 243.98 31.65 o 4 1 2 6206.64 6008.67 217.15 o 5 1 2 540.40 659.30 153.05 o 6 1 2 110.66 66.19 28.91 o 7 1 2 155.05 292.23 72.24 o 8 1 2 768.30 740.78 134.57 o -8 2 2 113.70 146.22 44.65 o -7 2 2 612.09 617.63 78.82 o -6 2 2 3023.13 3119.66 194.69 o -5 2 2 1423.02 1173.24 73.93 o -4 2 2 926.85 989.53 28.48 o -3 2 2 207.33 249.35 13.69 o -2 2 2 6197.16 6169.98 103.31 o -1 2 2 3504.60 3520.38 51.33 o 0 2 2 15749.29 15531.83 194.53 o 1 2 2 3202.96 3247.60 51.07 o 2 2 2 6344.91 6612.17 114.49 o 3 2 2 127.86 141.54 11.37 o 4 2 2 973.84 1018.46 39.11 o 5 2 2 1471.79 1369.35 49.47 o 6 2 2 3390.84 3383.26 140.49 o 7 2 2 648.81 677.73 78.71 o 8 2 2 116.10 231.24 107.42 o -7 3 2 845.52 986.51 86.56 o -6 3 2 317.14 293.02 51.37 o -5 3 2 2773.91 2688.45 115.86 o -4 3 2 1074.98 1103.92 40.40 o -3 3 2 5058.22 5095.10 112.25 o -2 3 2 792.40 832.97 18.80 o -1 3 2 5570.50 5541.39 95.39 o 0 3 2 1366.22 1313.08 17.29 o 1 3 2 4890.80 4979.28 63.24 o 2 3 2 837.90 852.48 18.50 o 3 3 2 5143.92 5253.96 100.84 o 4 3 2 1176.72 1194.12 36.59 o 5 3 2 2663.69 2592.80 65.06 o 6 3 2 348.50 376.38 55.89 o 7 3 2 930.81 905.82 141.54 o -7 4 2 938.10 894.76 91.73 o -6 4 2 559.42 892.15 346.08 o -5 4 2 1233.15 1274.67 147.34 o -4 4 2 894.43 836.63 70.92 o -3 4 2 1598.53 1622.97 48.78 o -2 4 2 6392.87 6243.63 114.99 o -1 4 2 6536.42 6472.13 97.77 o 0 4 2 1391.99 1500.61 26.26 o 1 4 2 7119.81 7106.71 118.71 o 2 4 2 6905.84 6675.87 150.60 o 3 4 2 1940.39 1896.97 52.57 o 4 4 2 895.93 1001.29 38.05 o 5 4 2 1104.72 1122.81 46.05 o 6 4 2 434.84 400.67 58.56 o 7 4 2 766.52 918.94 136.24 o -7 5 2 42.40 94.58 46.94 o -6 5 2 51.81 117.26 40.71 o -5 5 2 3.33 97.68 30.87 o -4 5 2 3357.62 3192.33 83.40 o -3 5 2 127.65 162.26 16.93 o -2 5 2 399.71 392.73 15.93 o -1 5 2 7.70 55.39 9.68 o 0 5 2 27244.82 26879.73 432.96 o 1 5 2 13.11 63.82 9.62 o 2 5 2 391.38 406.96 17.86 o 3 5 2 110.77 163.45 28.28 o 4 5 2 3674.71 3648.28 97.22 o 5 5 2 2.98 83.13 32.58 o 6 5 2 51.87 133.02 68.90 o 7 5 2 36.51 106.85 58.53 o -7 6 2 740.15 664.57 121.01 o -6 6 2 187.05 187.02 40.41 o -5 6 2 786.54 768.53 80.45 o -4 6 2 328.07 295.08 27.47 o -3 6 2 837.46 905.86 35.18 o -2 6 2 3703.94 3644.43 51.80 o -1 6 2 138.85 135.73 11.20 o 0 6 2 379.80 405.92 20.62 o 1 6 2 287.25 260.23 16.67 o 2 6 2 3830.05 3777.65 70.11 o 3 6 2 787.21 838.36 37.36 o 4 6 2 275.42 280.72 48.49 o 5 6 2 789.54 737.83 48.91 o 6 6 2 212.26 177.07 72.78 o 7 6 2 853.31 870.72 87.94 o -6 7 2 149.67 96.25 68.59 o -5 7 2 1935.93 1882.17 81.43 o -4 7 2 327.17 336.51 25.59 o -3 7 2 1559.89 1598.54 40.57 o -2 7 2 1.52 92.34 15.67 o -1 7 2 171.82 169.20 18.33 o 0 7 2 219.00 223.15 18.57 o 1 7 2 207.53 294.24 22.31 o 2 7 2 4.06 83.85 16.46 o 3 7 2 1630.03 1528.77 49.77 o 4 7 2 214.18 277.05 30.14 o 5 7 2 1702.97 1670.37 80.00 o 6 7 2 144.57 108.34 57.50 o -5 8 2 476.59 524.94 47.91 o -4 8 2 45.52 90.80 27.87 o -3 8 2 59.76 47.99 10.37 o -2 8 2 3979.06 3771.14 88.46 o -1 8 2 44.97 96.45 21.54 o 0 8 2 694.35 668.77 28.60 o 1 8 2 79.47 98.12 19.09 o 2 8 2 3252.33 3153.25 81.11 o 3 8 2 42.03 119.53 25.74 o 4 8 2 38.46 109.68 35.89 o 5 8 2 510.66 419.99 37.48 o -5 9 2 323.68 380.44 55.37 o -4 9 2 921.19 1004.19 57.83 o -3 9 2 199.06 185.81 28.60 o -2 9 2 18.25 93.25 30.27 o -1 9 2 1019.70 1046.13 61.91 o 0 9 2 257.32 268.86 23.21 o 1 9 2 1032.96 1083.71 50.50 o 2 9 2 13.75 62.99 21.72 o 3 9 2 161.72 167.91 32.61 o 4 9 2 852.10 783.09 54.11 o 5 9 2 400.26 360.75 42.63 o -4 10 2 185.69 196.38 46.81 o -3 10 2 1270.95 1381.70 71.10 o -2 10 2 193.71 221.40 32.14 o -1 10 2 1042.78 996.85 52.65 o 0 10 2 211.53 247.39 27.40 o 1 10 2 1007.70 973.53 57.59 o 2 10 2 190.03 200.65 37.07 o 3 10 2 1437.20 1452.51 73.76 o 4 10 2 174.66 217.41 37.56 o -3 11 2 140.63 137.45 39.55 o -2 11 2 209.20 142.74 33.81 o -1 11 2 726.11 699.15 48.51 o 0 11 2 272.95 334.68 33.56 o 1 11 2 651.38 670.60 66.81 o 2 11 2 201.90 184.11 35.18 o 3 11 2 143.38 110.35 36.60 o -2 12 2 377.77 422.39 52.17 o -1 12 2 38.65 91.67 52.10 o 0 12 2 41.84 113.62 35.37 o 1 12 2 32.52 152.89 51.01 o 2 12 2 442.32 563.55 56.05 o 1 0 3 5171.87 5047.97 116.62 o 2 0 3 2170.53 2109.77 75.15 o 3 0 3 5473.84 5768.91 184.62 o 4 0 3 2151.87 2215.04 101.40 o 5 0 3 902.86 863.84 91.34 o 6 0 3 3576.29 3787.61 182.69 o 7 0 3 1681.80 1630.70 114.33 o 8 0 3 421.83 615.82 92.68 o -8 1 3 981.03 873.76 101.93 o -7 1 3 363.01 415.05 72.51 o -6 1 3 518.69 1017.16 306.44 o -5 1 3 3735.63 3616.30 148.06 o -4 1 3 2884.84 2787.10 106.64 o -3 1 3 3946.53 3924.34 125.78 o -2 1 3 3720.22 3650.83 77.24 o -1 1 3 4768.25 5129.19 199.40 o 0 1 3 1042.65 960.07 17.45 o 1 1 3 5984.49 5917.01 229.13 o 2 1 3 3983.78 4008.54 111.91 o 3 1 3 3897.78 3849.79 144.25 o 4 1 3 2814.77 2828.09 116.58 o 5 1 3 4012.90 3991.25 288.88 o 6 1 3 469.52 435.28 58.65 o 7 1 3 199.54 278.60 65.67 o 8 1 3 997.83 996.28 99.39 o -7 2 3 317.16 335.75 62.69 o -6 2 3 55.76 143.35 56.73 o -5 2 3 455.26 343.25 65.27 o -4 2 3 3248.54 3271.64 100.24 o -3 2 3 7411.72 7767.97 243.13 o -2 2 3 4343.95 4310.07 67.38 o -1 2 3 8433.31 8435.08 119.84 o 0 2 3 6633.41 6451.88 88.06 o 1 2 3 8884.80 8691.59 192.75 o 2 2 3 4120.08 4167.37 75.68 o 3 2 3 8556.28 8524.55 225.33 o 4 2 3 2590.56 2600.07 83.30 o 5 2 3 503.39 548.97 35.26 o 6 2 3 39.30 123.70 41.72 o 7 2 3 381.93 378.31 70.08 o -7 3 3 285.85 325.13 71.54 o -6 3 3 347.64 331.32 95.25 o -5 3 3 424.93 521.74 86.18 o -4 3 3 1518.49 1499.98 62.39 o -3 3 3 1408.61 1513.04 35.06 o -2 3 3 852.36 917.87 18.83 o -1 3 3 5916.81 6084.65 87.91 o 0 3 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