#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/49/2214912.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_2214912_Fobs loop_ _publ_author_name 'Qadeer, Ghulam' 'Rama, Nasim Hasan' 'Malik, Mohammad Azad' 'Akhtar, Javeed' 'Raftery, James' _publ_section_title ; 1-[2-(2,4-Dichlorophenoxy)acetyl]-4-cyclohexylthiosemicarbazide ; _journal_coeditor_code XU2290 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3503 _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 103.299 _cell_angle_gamma 90.000 _cell_length_a 15.4180 _cell_length_b 12.1530 _cell_length_c 9.2850 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7497 _[local]_cod_data_source_file xu2290Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s2657n in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.34 _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 4021.92 0.24 1.71 o 2 0 0 6036.54 6071.68 50.29 o 3 0 0 16333.43 16589.21 182.88 o 4 0 0 3663.32 3950.96 52.76 o 5 0 0 26167.25 26930.04 312.99 o 6 0 0 2329.52 2431.27 51.11 o 7 0 0 5184.98 5006.60 79.30 o 8 0 0 29.81 29.24 16.73 o 9 0 0 660.66 639.96 35.47 o 10 0 0 2695.58 2773.26 70.79 o 11 0 0 6805.48 6845.53 380.51 o 12 0 0 2477.48 2492.00 75.34 o 13 0 0 2066.89 2024.20 102.65 o 14 0 0 0.05 22.36 31.41 o 15 0 0 618.38 690.10 104.24 o 16 0 0 71.20 66.64 54.19 o 17 0 0 31.68 36.37 50.78 o 18 0 0 519.62 481.88 100.09 o 19 0 0 61.32 101.06 54.68 o 1 1 0 1137.03 1164.48 21.05 o 2 1 0 2699.53 2750.45 37.64 o 3 1 0 35.00 52.03 6.88 o 4 1 0 314.58 327.85 12.40 o 5 1 0 1704.38 1637.61 24.92 o 6 1 0 96.98 95.29 10.91 o 7 1 0 38.82 49.56 11.76 o 8 1 0 948.33 943.19 28.21 o 9 1 0 692.38 646.88 25.27 o 10 1 0 152.57 152.78 17.05 o 11 1 0 1172.28 1207.12 36.30 o 12 1 0 5.37 -5.81 15.19 o 13 1 0 728.56 752.72 43.46 o 14 1 0 269.47 288.49 36.11 o 15 1 0 151.50 186.54 47.89 o 16 1 0 422.29 402.93 62.86 o 17 1 0 76.16 53.30 35.46 o 18 1 0 11.55 24.64 35.04 o 19 1 0 43.51 80.14 61.39 o 0 2 0 3844.34 3807.25 94.33 o 1 2 0 0.64 2.59 7.01 o 2 2 0 5305.84 5186.79 77.42 o 3 2 0 669.05 671.61 18.26 o 4 2 0 6666.33 6828.50 102.70 o 5 2 0 878.77 837.54 19.82 o 6 2 0 14.47 23.38 10.12 o 7 2 0 961.58 1037.05 25.71 o 8 2 0 3991.32 4154.22 50.09 o 9 2 0 2435.60 2461.38 41.27 o 10 2 0 0.18 -0.79 10.93 o 11 2 0 401.02 461.08 30.97 o 12 2 0 360.20 435.92 32.32 o 13 2 0 124.58 164.32 25.61 o 14 2 0 32.37 51.23 20.19 o 15 2 0 2677.52 2691.29 119.95 o 16 2 0 9.94 20.89 33.20 o 17 2 0 565.93 549.79 72.26 o 18 2 0 493.57 488.09 71.88 o 19 2 0 90.94 155.50 60.30 o 1 3 0 2119.27 2167.90 42.75 o 2 3 0 33.42 54.55 10.39 o 3 3 0 730.80 714.18 24.55 o 4 3 0 5874.53 6128.33 135.08 o 5 3 0 1.64 -8.24 9.80 o 6 3 0 27.17 12.45 9.92 o 7 3 0 3591.44 3641.14 46.53 o 8 3 0 1230.22 1280.78 30.40 o 9 3 0 452.89 490.19 25.34 o 10 3 0 502.58 553.35 27.88 o 11 3 0 949.48 960.85 36.09 o 12 3 0 2088.12 1996.62 51.81 o 13 3 0 1169.31 1151.78 47.48 o 14 3 0 70.74 63.80 24.78 o 15 3 0 46.45 22.49 27.27 o 16 3 0 444.86 471.13 99.35 o 17 3 0 350.59 380.33 95.20 o 18 3 0 477.87 474.06 103.50 o 0 4 0 557.39 592.27 22.91 o 1 4 0 325.62 351.45 14.64 o 2 4 0 1794.09 1862.48 35.23 o 3 4 0 391.72 381.76 22.23 o 4 4 0 178.82 151.99 19.17 o 5 4 0 743.59 779.34 34.53 o 6 4 0 351.35 396.83 23.85 o 7 4 0 2328.52 2339.77 48.61 o 8 4 0 323.64 446.96 26.30 o 9 4 0 3185.76 3160.40 61.98 o 10 4 0 218.77 245.41 28.14 o 11 4 0 59.81 54.97 16.70 o 12 4 0 355.04 363.12 29.00 o 13 4 0 1.55 -2.86 15.89 o 14 4 0 498.27 545.94 53.21 o 15 4 0 53.86 80.52 30.88 o 16 4 0 4.52 7.57 43.45 o 17 4 0 455.53 391.55 95.45 o 18 4 0 124.12 129.38 61.52 o 1 5 0 5566.68 5644.94 114.70 o 2 5 0 377.09 401.83 19.37 o 3 5 0 268.43 355.64 20.16 o 4 5 0 3853.63 4004.76 69.36 o 5 5 0 572.48 581.36 32.36 o 6 5 0 2651.02 2646.40 61.39 o 7 5 0 519.79 495.07 33.00 o 8 5 0 1006.36 969.23 42.51 o 9 5 0 52.06 65.40 16.78 o 10 5 0 0.00 -6.80 16.83 o 11 5 0 810.57 819.31 45.50 o 12 5 0 1954.90 1823.50 58.18 o 13 5 0 176.52 185.91 28.06 o 14 5 0 32.99 46.55 27.33 o 15 5 0 135.56 150.91 36.39 o 16 5 0 17.32 21.39 30.46 o 17 5 0 165.94 160.63 66.64 o 18 5 0 0.07 28.32 42.48 o 0 6 0 28.90 32.19 19.78 o 1 6 0 415.88 443.28 22.08 o 2 6 0 1014.24 1100.62 37.70 o 3 6 0 4.90 -11.40 13.93 o 4 6 0 173.75 187.70 16.73 o 5 6 0 12.46 27.89 15.62 o 6 6 0 2408.97 2503.96 71.17 o 7 6 0 236.61 282.62 29.08 o 8 6 0 95.44 88.85 22.43 o 9 6 0 22.80 21.91 18.83 o 10 6 0 448.61 464.85 39.18 o 11 6 0 97.03 91.36 24.90 o 12 6 0 184.19 217.41 32.55 o 13 6 0 35.59 38.32 20.17 o 14 6 0 304.60 266.53 44.78 o 15 6 0 120.01 101.32 31.13 o 16 6 0 50.15 56.29 34.09 o 17 6 0 153.29 262.33 66.40 o 1 7 0 2586.40 2437.27 82.84 o 2 7 0 2230.76 2093.45 42.75 o 3 7 0 4341.67 4338.60 77.79 o 4 7 0 76.32 79.16 19.09 o 5 7 0 1897.04 1781.45 55.04 o 6 7 0 763.95 688.88 38.42 o 7 7 0 2772.91 2737.72 71.81 o 8 7 0 3797.15 3717.69 85.97 o 9 7 0 2.40 -4.72 18.22 o 10 7 0 3130.69 2950.60 82.25 o 11 7 0 354.37 368.63 39.03 o 12 7 0 102.36 119.90 28.48 o 13 7 0 1281.61 1301.64 73.85 o 14 7 0 32.73 60.01 28.74 o 15 7 0 1489.32 1442.83 146.34 o 16 7 0 551.97 620.32 133.53 o 17 7 0 7.70 13.36 32.75 o 0 8 0 1119.43 1086.46 48.91 o 1 8 0 1.57 4.98 13.97 o 2 8 0 402.73 390.46 29.11 o 3 8 0 1005.18 952.57 40.96 o 4 8 0 344.81 347.68 31.22 o 5 8 0 2438.67 2493.84 68.10 o 6 8 0 618.26 649.29 41.06 o 7 8 0 442.30 454.48 38.59 o 8 8 0 1553.29 1496.97 59.46 o 9 8 0 2186.30 1981.81 69.32 o 10 8 0 319.85 353.37 38.79 o 11 8 0 121.79 131.75 30.26 o 12 8 0 11.37 13.15 21.31 o 13 8 0 0.67 7.55 25.06 o 14 8 0 906.12 978.61 68.34 o 15 8 0 96.47 135.10 37.40 o 16 8 0 633.64 614.43 65.81 o 17 8 0 66.17 105.46 50.53 o 1 9 0 570.80 571.46 60.01 o 2 9 0 2767.59 2677.43 76.16 o 3 9 0 1585.41 1527.42 61.55 o 4 9 0 10.86 10.79 17.80 o 5 9 0 375.24 354.30 35.00 o 6 9 0 365.41 389.35 38.06 o 7 9 0 1130.05 1074.31 53.16 o 8 9 0 226.83 206.16 32.07 o 9 9 0 65.79 67.08 24.39 o 10 9 0 248.93 278.27 37.37 o 11 9 0 166.59 165.35 32.24 o 12 9 0 21.50 40.12 27.71 o 13 9 0 451.59 513.07 58.51 o 14 9 0 315.70 318.24 49.51 o 15 9 0 355.47 356.27 53.23 o 16 9 0 54.19 77.14 59.32 o 0 10 0 8.88 -1.95 46.14 o 1 10 0 184.07 178.93 47.03 o 2 10 0 613.69 635.22 68.10 o 3 10 0 3294.55 3278.59 125.23 o 4 10 0 2316.47 2325.05 108.79 o 5 10 0 2175.58 2127.92 80.44 o 6 10 0 1686.44 1680.80 75.79 o 7 10 0 795.38 763.55 50.29 o 8 10 0 29.85 15.46 22.13 o 9 10 0 682.23 700.99 51.92 o 10 10 0 10.23 30.50 21.92 o 11 10 0 330.04 362.93 42.59 o 12 10 0 0.06 22.36 29.04 o 13 10 0 0.17 35.25 29.19 o 14 10 0 1241.57 1215.84 99.19 o 15 10 0 0.27 31.89 34.78 o 1 11 0 595.83 514.66 68.06 o 2 11 0 1590.54 1497.94 95.25 o 3 11 0 195.76 163.22 50.22 o 4 11 0 18.59 8.53 33.93 o 5 11 0 0.06 -18.42 30.90 o 6 11 0 1038.70 964.13 80.93 o 7 11 0 0.90 15.08 33.31 o 8 11 0 187.71 197.35 51.29 o 9 11 0 0.27 -6.23 23.66 o 10 11 0 1.17 17.34 24.79 o 11 11 0 77.71 121.46 43.79 o 12 11 0 57.60 28.44 37.05 o 13 11 0 140.48 114.97 47.05 o 14 11 0 3.33 39.23 35.31 o 0 12 0 0.01 -15.62 50.53 o 1 12 0 1162.27 1187.24 91.31 o 2 12 0 426.27 366.69 63.51 o 3 12 0 408.18 472.23 69.70 o 4 12 0 1328.77 1280.41 93.12 o 5 12 0 477.61 469.25 75.06 o 6 12 0 56.93 42.26 38.14 o 7 12 0 275.88 247.52 55.75 o 8 12 0 479.36 403.74 67.15 o 9 12 0 1067.28 1210.54 119.37 o 10 12 0 110.04 161.59 49.35 o 11 12 0 46.75 64.45 67.62 o 12 12 0 264.34 304.65 92.27 o 13 12 0 63.67 92.75 37.77 o 1 13 0 44.38 42.73 42.54 o 2 13 0 34.40 24.27 39.64 o 3 13 0 48.69 47.90 38.65 o 4 13 0 21.58 41.05 38.72 o 5 13 0 3.49 -4.81 35.52 o 6 13 0 30.36 50.46 38.65 o 7 13 0 30.89 41.96 42.60 o 8 13 0 52.51 49.13 39.87 o 9 13 0 113.27 104.38 45.05 o 10 13 0 30.66 54.65 37.19 o 11 13 0 73.14 109.36 66.89 o 0 14 0 139.17 148.18 72.99 o 1 14 0 425.45 392.83 69.80 o 2 14 0 355.33 387.10 71.03 o 3 14 0 12.85 21.57 39.34 o 4 14 0 1.98 13.81 36.07 o 5 14 0 853.10 776.88 89.87 o 6 14 0 363.69 401.13 70.49 o 7 14 0 539.25 502.10 75.86 o 8 14 0 586.97 615.29 80.50 o 9 14 0 16.41 77.38 52.48 o 1 15 0 1238.17 1225.51 98.15 o 2 15 0 37.04 79.18 39.87 o 3 15 0 279.90 321.67 60.59 o 4 15 0 517.85 544.79 76.90 o 5 15 0 86.98 76.89 47.60 o 6 15 0 466.21 507.02 99.84 o 7 15 0 81.55 91.30 47.85 o -20 1 1 225.49 250.95 76.65 o -19 1 1 546.15 666.31 79.72 o -18 1 1 34.11 29.39 35.99 o -17 1 1 0.10 34.16 35.12 o -16 1 1 1.53 2.36 32.01 o -15 1 1 1165.87 1117.37 81.79 o -14 1 1 379.81 412.52 43.44 o -13 1 1 137.47 149.45 27.24 o -12 1 1 1241.23 1225.81 37.81 o -11 1 1 161.54 183.10 18.82 o -10 1 1 329.11 338.48 21.24 o -9 1 1 143.61 137.18 15.59 o -8 1 1 565.91 551.36 22.96 o -7 1 1 3206.61 3126.15 43.61 o -6 1 1 1119.72 1228.33 23.54 o -5 1 1 2.42 2.10 6.08 o -4 1 1 32.82 41.42 7.74 o -3 1 1 2.84 1.92 6.16 o -2 1 1 88.87 74.18 6.98 o -1 1 1 278.91 322.62 12.11 o 0 1 1 12.28 15.24 7.68 o 1 1 1 215.91 215.96 14.26 o 2 1 1 2932.30 2924.01 131.35 o 3 1 1 7601.50 7837.59 152.74 o 4 1 1 715.51 677.67 19.48 o 5 1 1 367.63 345.46 14.63 o 6 1 1 0.74 3.54 10.05 o 7 1 1 546.61 561.79 21.58 o 8 1 1 2552.83 2446.24 43.48 o 9 1 1 222.18 251.82 19.43 o 10 1 1 1711.42 1600.81 50.37 o 11 1 1 441.21 436.72 30.95 o 12 1 1 243.28 271.43 28.68 o 13 1 1 135.27 182.26 31.06 o 14 1 1 15.81 11.53 22.93 o 15 1 1 1565.94 1604.71 68.59 o 16 1 1 583.62 636.00 60.57 o 17 1 1 2.31 4.68 32.77 o 18 1 1 3.20 2.40 33.83 o 19 1 1 4.96 10.49 30.25 o -19 2 1 966.47 1041.62 127.43 o -18 2 1 4.53 45.89 52.00 o -17 2 1 1279.25 1322.49 169.05 o -16 2 1 2.09 21.55 31.84 o -15 2 1 1246.63 1318.65 69.55 o -14 2 1 471.28 472.58 47.05 o -13 2 1 28.55 23.25 19.21 o -12 2 1 102.09 111.73 20.61 o -11 2 1 10.66 22.35 12.20 o -10 2 1 4241.16 4249.21 60.17 o -9 2 1 91.11 88.60 12.84 o -8 2 1 8356.26 8345.13 69.28 o -7 2 1 1142.31 1198.92 32.47 o -6 2 1 3821.69 3611.77 49.17 o -5 2 1 4195.95 4429.08 100.41 o -4 2 1 4444.20 4610.80 72.97 o -3 2 1 2378.30 2380.54 29.53 o -2 2 1 41.66 54.07 9.95 o -1 2 1 98.67 104.28 10.95 o 0 2 1 755.08 759.23 16.49 o 1 2 1 24311.82 25757.15 467.24 o 2 2 1 10363.45 10571.61 193.24 o 3 2 1 2626.57 2662.77 49.79 o 4 2 1 10400.56 10817.64 226.98 o 5 2 1 2922.23 2984.14 57.96 o 6 2 1 5809.05 6008.89 96.34 o 7 2 1 1284.68 1348.86 35.40 o 8 2 1 795.33 726.53 23.40 o 9 2 1 41.60 26.13 12.77 o 10 2 1 311.03 286.62 24.09 o 11 2 1 829.17 914.39 40.58 o 12 2 1 127.98 123.15 24.67 o 13 2 1 1730.09 1807.11 58.26 o 14 2 1 96.57 122.69 29.51 o 15 2 1 842.43 884.72 55.39 o 16 2 1 325.73 323.49 48.24 o 17 2 1 38.68 56.51 37.53 o 18 2 1 2.20 19.04 33.25 o -19 3 1 8.40 68.35 47.60 o -18 3 1 2.90 44.92 51.02 o -17 3 1 8.31 -27.10 42.72 o -16 3 1 0.10 48.09 50.78 o -15 3 1 588.19 611.72 54.63 o -14 3 1 106.60 114.10 31.35 o -13 3 1 6.09 16.63 28.82 o -12 3 1 1106.14 1097.43 42.39 o -11 3 1 75.24 60.07 15.86 o -10 3 1 683.01 698.08 24.98 o -9 3 1 1456.46 1420.56 37.77 o -8 3 1 457.36 492.99 21.87 o -7 3 1 900.16 806.00 28.98 o -6 3 1 3465.84 3645.25 51.72 o -5 3 1 19.51 14.51 9.87 o -4 3 1 2264.25 2245.42 70.63 o -3 3 1 1460.40 1536.33 33.18 o -2 3 1 7304.63 7675.77 125.61 o -1 3 1 331.69 342.04 16.68 o 0 3 1 5.18 5.82 6.30 o 1 3 1 3309.54 3437.11 44.44 o 2 3 1 7.62 13.92 6.67 o 3 3 1 3527.19 3609.19 55.23 o 4 3 1 989.09 988.37 33.05 o 5 3 1 46.93 36.93 17.10 o 6 3 1 2868.98 2958.31 53.48 o 7 3 1 59.20 79.28 16.60 o 8 3 1 548.68 571.67 29.26 o 9 3 1 663.14 599.17 28.75 o 10 3 1 138.58 147.06 20.72 o 11 3 1 792.22 814.00 36.14 o 12 3 1 863.55 861.01 38.25 o 13 3 1 1082.55 1070.66 47.81 o 14 3 1 371.16 390.53 36.34 o 15 3 1 11.14 7.20 23.70 o 16 3 1 167.33 150.93 39.17 o 17 3 1 48.61 42.23 46.38 o 18 3 1 223.11 216.77 69.57 o -18 4 1 232.22 170.15 69.82 o -17 4 1 421.90 490.42 102.28 o -16 4 1 72.28 101.11 38.12 o -15 4 1 248.39 216.05 48.03 o -14 4 1 67.50 81.47 29.22 o -13 4 1 540.45 511.83 48.69 o -12 4 1 46.52 51.25 16.97 o -11 4 1 174.17 207.89 21.58 o -10 4 1 374.12 397.18 27.59 o -9 4 1 0.12 2.22 11.21 o -8 4 1 338.95 300.34 21.56 o -7 4 1 64.77 46.33 13.11 o -6 4 1 974.31 1023.20 30.37 o -5 4 1 1593.19 1547.51 40.02 o -4 4 1 8545.61 8829.29 113.77 o -3 4 1 848.06 869.00 29.83 o -2 4 1 561.63 565.03 24.10 o -1 4 1 157.79 211.36 16.39 o 0 4 1 994.46 1007.28 22.66 o 1 4 1 8864.34 9234.55 76.39 o 2 4 1 90.50 96.60 12.51 o 3 4 1 2495.14 2364.56 56.57 o 4 4 1 241.25 209.50 23.40 o 5 4 1 105.06 157.48 22.53 o 6 4 1 7.52 9.91 15.43 o 7 4 1 4687.68 4787.96 88.05 o 8 4 1 862.10 848.14 40.15 o 9 4 1 598.26 586.71 38.84 o 10 4 1 3.98 -0.56 14.81 o 11 4 1 1.06 4.13 14.70 o 12 4 1 736.72 751.33 37.11 o 13 4 1 47.50 46.22 19.31 o 14 4 1 686.50 797.01 45.69 o 15 4 1 692.72 657.11 75.25 o 16 4 1 518.98 453.72 69.58 o 17 4 1 0.24 24.41 52.97 o 18 4 1 138.47 199.19 69.33 o -18 5 1 680.35 790.92 123.28 o -17 5 1 4.55 31.13 32.36 o -16 5 1 644.51 678.31 77.92 o -15 5 1 10.68 22.99 30.29 o -14 5 1 555.18 564.72 53.73 o -13 5 1 1002.57 939.71 59.24 o -12 5 1 1289.09 1214.55 63.68 o -11 5 1 1325.59 1257.32 52.23 o -10 5 1 197.16 221.82 28.26 o -9 5 1 1062.46 1001.64 43.08 o -8 5 1 250.03 280.27 21.94 o -7 5 1 6017.58 6191.68 74.74 o -6 5 1 3027.28 3084.36 64.04 o -5 5 1 98.26 55.53 20.34 o -4 5 1 1451.27 1368.37 42.64 o -3 5 1 0.88 0.75 15.43 o -2 5 1 10131.33 10733.51 182.02 o -1 5 1 53.20 61.06 15.72 o 0 5 1 1612.58 1539.61 31.71 o 1 5 1 926.84 910.76 26.59 o 2 5 1 884.71 823.46 26.00 o 3 5 1 2699.77 2714.52 65.78 o 4 5 1 3336.06 3419.07 66.39 o 5 5 1 1185.77 1104.51 42.92 o 6 5 1 216.61 233.54 26.06 o 7 5 1 788.60 681.95 36.99 o 8 5 1 339.34 368.67 33.27 o 9 5 1 2048.04 1964.18 62.99 o 10 5 1 134.64 124.60 26.43 o 11 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