#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/02/2220226.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_2220226_Fobs loop_ _publ_author_name 'Abu-Safieh, Kayed A.' 'Khanfar, Monther A.' 'Eichele, Klaus' 'Ali, Basem Fares' _publ_section_title ; 4-(4-Chlorophenyl)-1-(2-hydroxy-2,2-diphenylacetyl)thiosemicarbazide ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2305 _journal_volume 64 _journal_year 2008 _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 114.509 _cell_angle_gamma 90.000 _cell_length_a 14.1039 _cell_length_b 18.1566 _cell_length_c 16.9108 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hk2559Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' khan11 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 374.71 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 17164.59 17138.81 224.56 o 3 0 0 87.18 103.94 5.05 o 4 0 0 33675.48 34829.89 271.57 o 5 0 0 231.26 213.42 8.78 o 6 0 0 4693.53 4538.42 128.05 o 7 0 0 479.73 450.08 23.70 o 8 0 0 1561.27 1227.43 35.27 o 9 0 0 1315.88 1280.46 35.03 o 10 0 0 2080.00 2018.65 87.46 o 11 0 0 440.15 438.30 20.05 o 12 0 0 481.43 588.65 23.53 o 13 0 0 346.73 375.80 22.52 o 14 0 0 79.44 104.63 17.42 o 15 0 0 0.25 5.82 19.79 o 16 0 0 1097.42 900.28 92.95 o 2 1 0 104.24 96.17 4.00 o 3 1 0 16418.24 16579.79 232.47 o 4 1 0 310.53 313.08 7.32 o 5 1 0 3419.17 3546.48 157.35 o 6 1 0 185.83 233.03 8.63 o 7 1 0 1541.99 1546.64 32.29 o 8 1 0 0.72 6.50 5.44 o 9 1 0 481.50 535.68 15.34 o 10 1 0 0.00 4.09 8.96 o 11 1 0 407.67 401.01 15.93 o 12 1 0 379.32 407.36 22.66 o 13 1 0 431.44 432.26 18.93 o 14 1 0 13.12 9.66 15.23 o 15 1 0 38.66 34.43 16.77 o 16 1 0 1.53 -5.47 15.20 o 0 2 0 59.17 56.47 4.20 o 1 2 0 688.18 611.53 18.74 o 2 2 0 15041.77 15703.98 213.24 o 3 2 0 317.41 324.88 9.26 o 4 2 0 16966.54 16762.46 192.36 o 5 2 0 85.39 119.40 7.77 o 6 2 0 2788.52 2702.85 116.75 o 7 2 0 204.47 265.09 12.86 o 8 2 0 1305.11 1136.38 36.87 o 9 2 0 50.93 53.21 9.66 o 10 2 0 0.74 1.74 18.05 o 11 2 0 783.47 726.21 25.92 o 12 2 0 1157.99 1075.08 31.67 o 13 2 0 120.55 114.50 38.39 o 14 2 0 202.66 187.08 21.04 o 15 2 0 127.52 85.88 19.53 o 16 2 0 121.66 130.46 21.06 o 1 3 0 3441.19 3456.23 47.36 o 2 3 0 8.49 9.86 7.74 o 3 3 0 3613.82 3313.66 266.20 o 4 3 0 692.04 704.51 23.12 o 5 3 0 575.55 496.57 18.37 o 6 3 0 108.07 114.65 9.18 o 7 3 0 1974.13 1918.21 47.06 o 8 3 0 944.44 1016.34 22.57 o 9 3 0 3098.53 3032.90 82.64 o 10 3 0 114.57 122.62 14.15 o 11 3 0 1944.41 1952.71 55.10 o 12 3 0 45.43 51.53 56.14 o 13 3 0 4912.22 4895.80 112.99 o 14 3 0 5.70 18.46 16.48 o 15 3 0 89.26 86.04 20.05 o 16 3 0 54.25 65.43 19.65 o 0 4 0 6.17 27.53 3.84 o 1 4 0 355.12 341.20 5.39 o 2 4 0 1275.12 1390.23 25.77 o 3 4 0 171.64 214.59 19.44 o 4 4 0 20593.43 21389.24 237.28 o 5 4 0 2187.28 2153.16 47.41 o 6 4 0 6651.26 6894.51 165.83 o 7 4 0 62.27 64.77 8.01 o 8 4 0 2951.13 2808.84 68.50 o 9 4 0 0.92 4.77 8.47 o 10 4 0 472.73 438.01 19.33 o 11 4 0 18.88 0.09 15.05 o 12 4 0 658.37 584.61 29.94 o 13 4 0 57.07 71.61 27.71 o 14 4 0 82.43 103.76 33.41 o 15 4 0 25.56 42.26 16.29 o 16 4 0 73.79 36.07 18.81 o 1 5 0 2310.98 1908.81 31.38 o 2 5 0 2308.98 2615.83 151.48 o 3 5 0 3798.65 3729.04 102.72 o 4 5 0 56.02 79.66 6.79 o 5 5 0 11627.88 12538.00 212.85 o 6 5 0 0.41 4.11 7.32 o 7 5 0 1956.63 1835.66 46.76 o 8 5 0 360.40 440.50 16.24 o 9 5 0 55.52 65.19 14.63 o 10 5 0 306.41 322.64 17.15 o 11 5 0 74.73 117.23 14.69 o 12 5 0 112.74 145.50 19.37 o 13 5 0 1.12 -9.33 13.14 o 14 5 0 85.18 99.41 18.18 o 15 5 0 207.32 219.90 53.92 o 16 5 0 247.10 311.37 34.37 o 0 6 0 2809.00 2404.67 79.47 o 1 6 0 5223.19 5121.15 78.29 o 2 6 0 8791.28 8893.68 164.45 o 3 6 0 2285.17 2205.68 56.02 o 4 6 0 1467.38 1952.16 97.52 o 5 6 0 570.56 621.85 26.53 o 6 6 0 2167.47 2193.27 69.49 o 7 6 0 7.86 12.62 7.80 o 8 6 0 210.56 200.32 12.86 o 9 6 0 482.29 479.76 44.28 o 10 6 0 177.15 188.79 15.65 o 11 6 0 5.38 5.36 13.43 o 12 6 0 102.64 64.48 15.55 o 13 6 0 194.11 150.80 19.81 o 14 6 0 71.53 95.25 17.97 o 15 6 0 19.00 14.98 17.61 o 16 6 0 34.96 -0.61 22.14 o 1 7 0 5170.46 5276.50 97.06 o 2 7 0 911.83 832.00 20.79 o 3 7 0 8605.40 8466.26 244.29 o 4 7 0 1230.60 1395.33 34.38 o 5 7 0 229.57 194.89 10.35 o 6 7 0 744.36 799.70 22.10 o 7 7 0 689.91 819.21 20.20 o 8 7 0 9.16 11.35 9.37 o 9 7 0 266.30 241.39 15.43 o 10 7 0 44.67 38.13 14.21 o 11 7 0 150.59 115.46 15.76 o 12 7 0 21.47 27.83 15.08 o 13 7 0 37.07 42.61 18.07 o 14 7 0 2.94 -11.51 23.33 o 15 7 0 6.20 -2.63 33.47 o 0 8 0 2465.01 2459.55 58.71 o 1 8 0 1794.05 1746.34 29.07 o 2 8 0 482.29 590.36 15.02 o 3 8 0 742.40 692.98 46.28 o 4 8 0 455.47 420.48 15.72 o 5 8 0 12.47 8.81 6.27 o 6 8 0 271.42 281.83 13.34 o 7 8 0 8.57 12.54 7.58 o 8 8 0 373.62 432.57 25.02 o 9 8 0 56.41 74.52 11.57 o 10 8 0 1248.21 1284.52 43.88 o 11 8 0 47.83 18.18 14.68 o 12 8 0 306.76 317.39 20.89 o 13 8 0 40.75 26.04 17.15 o 14 8 0 0.59 -12.97 17.27 o 15 8 0 58.12 68.06 24.71 o 1 9 0 7895.20 7977.51 121.19 o 2 9 0 205.96 173.16 11.61 o 3 9 0 3752.83 3503.89 83.99 o 4 9 0 848.81 926.40 26.13 o 5 9 0 1185.00 1236.13 34.43 o 6 9 0 128.16 103.14 11.39 o 7 9 0 53.56 64.03 28.97 o 8 9 0 568.46 603.53 53.22 o 9 9 0 442.51 438.41 18.92 o 10 9 0 41.17 31.07 12.19 o 11 9 0 6.87 3.27 14.95 o 12 9 0 450.45 505.62 26.63 o 13 9 0 89.83 87.83 17.76 o 14 9 0 0.27 15.89 16.05 o 15 9 0 4.77 5.29 26.51 o 0 10 0 217.47 310.77 13.14 o 1 10 0 1733.72 1765.99 49.99 o 2 10 0 1458.61 1685.41 46.07 o 3 10 0 1221.78 1273.23 50.74 o 4 10 0 2146.79 2596.10 227.88 o 5 10 0 3.23 -0.62 9.65 o 6 10 0 482.99 447.08 17.22 o 7 10 0 18.96 6.64 9.63 o 8 10 0 341.16 360.59 24.30 o 9 10 0 129.13 156.48 15.20 o 10 10 0 395.74 395.49 21.44 o 11 10 0 0.38 11.07 14.36 o 12 10 0 102.85 144.44 19.66 o 13 10 0 400.22 418.77 24.98 o 14 10 0 443.74 498.21 27.94 o 15 10 0 135.70 132.89 22.66 o 1 11 0 103.60 76.24 6.09 o 2 11 0 148.43 129.53 11.94 o 3 11 0 5442.00 5898.65 283.95 o 4 11 0 241.22 251.63 13.91 o 5 11 0 912.51 905.54 25.29 o 6 11 0 290.13 291.53 14.79 o 7 11 0 32.06 49.07 17.39 o 8 11 0 17.84 39.09 15.53 o 9 11 0 166.06 164.10 16.27 o 10 11 0 325.13 349.36 21.07 o 11 11 0 234.13 276.30 22.48 o 12 11 0 566.33 665.02 48.23 o 13 11 0 79.48 41.81 18.64 o 14 11 0 34.29 9.90 20.97 o 0 12 0 1416.90 1416.79 39.29 o 1 12 0 371.40 411.79 10.84 o 2 12 0 72.90 98.54 14.33 o 3 12 0 831.93 802.31 25.51 o 4 12 0 2.33 -0.87 7.39 o 5 12 0 81.31 97.84 12.42 o 6 12 0 260.03 235.52 31.43 o 7 12 0 76.16 93.24 17.45 o 8 12 0 958.86 917.57 50.65 o 9 12 0 4.67 20.34 14.71 o 10 12 0 2151.67 2067.25 46.34 o 11 12 0 0.50 20.92 15.35 o 12 12 0 101.90 135.62 20.68 o 13 12 0 245.78 231.33 22.44 o 14 12 0 825.78 882.14 53.94 o 1 13 0 939.59 908.75 17.07 o 2 13 0 138.69 132.12 22.19 o 3 13 0 387.95 392.97 17.60 o 4 13 0 1063.33 1056.44 26.60 o 5 13 0 5961.64 5694.75 122.50 o 6 13 0 124.59 148.84 14.67 o 7 13 0 34.46 46.17 12.61 o 8 13 0 59.08 102.36 16.37 o 9 13 0 13.30 27.11 15.05 o 10 13 0 5.36 24.13 14.19 o 11 13 0 37.08 26.42 16.02 o 12 13 0 189.14 230.83 23.29 o 13 13 0 168.43 175.48 21.78 o 0 14 0 3567.50 3648.03 100.86 o 1 14 0 196.82 184.15 10.14 o 2 14 0 141.92 160.26 14.03 o 3 14 0 133.61 110.06 12.98 o 4 14 0 1561.39 1572.85 37.65 o 5 14 0 22.86 23.60 13.11 o 6 14 0 490.09 502.15 20.87 o 7 14 0 55.03 49.56 13.70 o 8 14 0 60.47 58.49 12.73 o 9 14 0 931.82 835.23 29.36 o 10 14 0 230.70 327.79 36.53 o 11 14 0 21.36 28.03 16.79 o 12 14 0 79.04 100.53 25.60 o 13 14 0 436.77 460.61 36.23 o 1 15 0 9.58 16.44 7.42 o 2 15 0 599.61 548.83 21.59 o 3 15 0 2155.71 2152.95 53.28 o 4 15 0 6.22 14.85 10.73 o 5 15 0 247.31 195.72 16.27 o 6 15 0 0.55 9.23 11.39 o 7 15 0 102.43 93.77 25.67 o 8 15 0 434.37 506.23 25.31 o 9 15 0 43.83 27.72 17.59 o 10 15 0 228.43 211.72 21.24 o 11 15 0 96.65 107.46 18.53 o 12 15 0 328.41 338.35 40.31 o 0 16 0 4101.43 3841.76 89.00 o 1 16 0 73.79 91.17 9.18 o 2 16 0 109.71 118.13 16.01 o 3 16 0 211.66 213.20 16.71 o 4 16 0 4.45 12.53 11.23 o 5 16 0 162.46 117.28 25.61 o 6 16 0 1863.02 1818.04 48.94 o 7 16 0 317.38 325.06 27.89 o 8 16 0 459.97 419.52 29.27 o 9 16 0 1.41 18.58 14.22 o 10 16 0 435.95 499.54 28.30 o 11 16 0 323.01 411.52 63.76 o 12 16 0 35.12 38.09 18.79 o 1 17 0 44.66 58.18 9.83 o 2 17 0 637.61 652.44 25.47 o 3 17 0 1634.54 1587.71 67.36 o 4 17 0 14.83 12.81 11.40 o 5 17 0 738.76 693.11 26.22 o 6 17 0 10.17 -7.31 11.93 o 7 17 0 2112.12 1907.35 42.08 o 8 17 0 142.52 156.83 20.31 o 9 17 0 1226.58 1228.86 38.35 o 10 17 0 164.02 148.93 20.06 o 11 17 0 160.20 171.24 22.41 o 0 18 0 53.79 64.10 14.04 o 1 18 0 386.74 342.28 14.66 o 2 18 0 226.33 263.78 19.16 o 3 18 0 2.57 -2.33 11.70 o 4 18 0 48.74 33.76 14.03 o 5 18 0 197.20 161.61 20.57 o 6 18 0 117.76 124.75 17.30 o 7 18 0 106.12 131.51 16.65 o 8 18 0 372.20 298.05 22.40 o 9 18 0 311.50 283.98 23.33 o 10 18 0 222.60 209.23 53.26 o 1 19 0 123.59 160.90 14.65 o 2 19 0 6.76 22.97 16.67 o 3 19 0 9.66 25.20 13.19 o 4 19 0 40.92 88.67 15.68 o 5 19 0 229.81 263.88 31.49 o 6 19 0 190.34 212.15 20.76 o 7 19 0 1630.32 1634.67 117.41 o 8 19 0 245.43 172.23 31.37 o 9 19 0 410.90 396.22 27.89 o 0 20 0 166.88 192.33 17.73 o 1 20 0 11.18 14.02 9.99 o 2 20 0 6.95 18.58 27.11 o 3 20 0 28.62 47.37 19.64 o 4 20 0 17.08 12.18 13.18 o 5 20 0 52.45 64.37 18.34 o 6 20 0 3.02 16.15 17.17 o 7 20 0 51.23 37.69 23.06 o 8 20 0 0.02 12.52 16.19 o 1 21 0 197.43 152.21 12.87 o 2 21 0 36.88 9.98 27.77 o 3 21 0 348.57 303.95 23.45 o 4 21 0 85.47 59.09 16.79 o 5 21 0 375.93 337.87 26.80 o 6 21 0 96.72 115.83 20.19 o 7 21 0 34.03 31.06 16.94 o 0 22 0 41.93 62.43 16.84 o 1 22 0 155.51 149.67 13.65 o 2 22 0 62.05 66.77 40.90 o 3 22 0 23.76 9.07 16.28 o 4 22 0 27.89 39.75 20.87 o 5 22 0 53.27 65.39 17.04 o 6 22 0 236.99 238.82 25.08 o 1 23 0 48.80 77.53 12.71 o 2 23 0 6.71 11.26 17.81 o 3 23 0 117.18 76.56 20.55 o -16 1 1 48.20 61.02 18.27 o -15 1 1 30.52 49.78 15.44 o -14 1 1 17.45 8.14 12.42 o -13 1 1 3057.10 3171.57 80.66 o -12 1 1 155.33 169.92 16.64 o -11 1 1 122.82 131.58 14.48 o -10 1 1 677.09 676.04 17.86 o -9 1 1 8013.84 7644.00 186.55 o -8 1 1 62.14 81.25 7.04 o -7 1 1 94.96 139.04 7.91 o -6 1 1 165.67 171.60 10.10 o -5 1 1 3699.07 3651.52 88.61 o -4 1 1 11.07 23.91 3.93 o -3 1 1 1803.33 1913.63 50.30 o -2 1 1 1.15 17.27 2.83 o 1 1 1 293.27 376.86 9.08 o 2 1 1 575.38 475.61 9.40 o 3 1 1 8955.97 9415.95 200.15 o 4 1 1 535.51 503.18 19.43 o 5 1 1 540.37 468.62 10.36 o 6 1 1 156.58 186.77 9.17 o 7 1 1 14015.02 13973.36 203.09 o 8 1 1 2.72 -1.87 6.89 o 9 1 1 1288.06 1184.06 23.96 o 10 1 1 1304.30 1262.00 25.13 o 11 1 1 5309.95 5099.61 103.31 o 12 1 1 207.48 231.84 17.67 o 13 1 1 11.41 13.59 26.29 o 14 1 1 96.45 83.81 16.13 o 15 1 1 586.82 588.51 25.08 o 16 1 1 52.90 87.52 16.84 o -16 2 1 60.95 64.66 24.71 o -15 2 1 5.16 -16.72 16.72 o -14 2 1 746.26 698.94 33.60 o -13 2 1 1.93 15.82 13.25 o -12 2 1 3246.81 3117.14 77.51 o -11 2 1 162.98 156.88 14.77 o -10 2 1 452.36 455.56 18.65 o -9 2 1 150.36 144.56 14.22 o -8 2 1 150.67 202.59 11.23 o -7 2 1 584.14 643.61 18.22 o -6 2 1 1786.27 1738.81 109.64 o -5 2 1 26.07 26.18 6.30 o -4 2 1 215.85 225.48 7.77 o -3 2 1 55.64 63.10 5.06 o -2 2 1 5632.93 5827.09 165.49 o -1 2 1 1276.23 1196.73 25.13 o 0 2 1 28095.40 28682.81 146.02 o 1 2 1 1016.92 890.98 15.49 o 2 2 1 28.06 67.37 11.46 o 3 2 1 27.78 37.90 8.82 o 4 2 1 574.06 625.49 22.51 o 5 2 1 240.31 237.59 16.14 o 6 2 1 9733.45 10045.07 291.12 o 7 2 1 69.82 78.25 8.91 o 8 2 1 408.82 473.77 36.90 o 9 2 1 279.79 320.46 17.49 o 10 2 1 179.22 209.76 15.35 o 11 2 1 18.58 38.48 14.35 o 12 2 1 2373.49 2192.22 87.15 o 13 2 1 101.15 71.37 26.87 o 14 2 1 30.02 25.67 16.51 o 15 2 1 0.80 12.14 18.48 o 16 2 1 62.33 33.47 24.87 o -16 3 1 38.55 31.45 24.29 o -15 3 1 236.85 247.31 26.29 o -14 3 1 148.46 153.12 21.90 o -13 3 1 836.32 869.02 67.21 o -12 3 1 287.50 307.05 21.53 o -11 3 1 2852.18 3104.02 74.60 o -10 3 1 160.81 162.70 13.84 o -9 3 1 3778.88 3554.62 177.32 o -8 3 1 241.00 262.83 12.96 o -7 3 1 1385.15 1394.08 46.91 o -6 3 1 323.76 354.97 11.96 o -5 3 1 97.58 77.52 10.44 o -4 3 1 0.33 10.41 4.98 o -3 3 1 7579.86 7677.93 128.62 o -2 3 1 3.77 6.11 4.02 o -1 3 1 53985.79 54731.49 477.60 o 0 3 1 860.70 825.55 13.15 o 1 3 1 2350.70 1968.21 39.99 o 2 3 1 67.86 97.77 6.97 o 3 3 1 27382.15 27769.30 621.65 o 4 3 1 60.61 67.77 6.25 o 5 3 1 96.50 69.27 8.75 o 6 3 1 328.75 378.87 18.24 o 7 3 1 13538.32 13548.58 246.63 o 8 3 1 0.13 1.96 21.83 o 9 3 1 7.41 1.60 9.45 o 10 3 1 10.28 4.28 10.43 o 11 3 1 1367.82 1400.60 60.27 o 12 3 1 93.49 57.53 14.44 o 13 3 1 1858.41 1995.05 51.92 o 14 3 1 42.40 25.74 21.95 o 15 3 1 503.93 558.10 30.44 o 16 3 1 5.11 25.75 17.63 o -16 4 1 291.77 274.76 30.83 o -15 4 1 0.47 27.65 17.33 o -14 4 1 384.81 361.87 23.13 o -13 4 1 29.12 12.88 15.73 o -12 4 1 142.78 133.01 18.54 o -11 4 1 272.55 257.58 17.06 o -10 4 1 5189.11 5029.98 240.92 o -9 4 1 76.43 88.99 10.38 o -8 4 1 738.48 783.05 19.48 o -7 4 1 392.89 389.86 13.83 o -6 4 1 26610.13 28390.05 316.80 o -5 4 1 1006.30 1040.82 24.75 o -4 4 1 251.14 225.40 8.52 o -3 4 1 3024.26 3272.33 131.19 o -2 4 1 505.67 593.63 11.72 o -1 4 1 632.69 521.55 13.87 o 0 4 1 17998.36 18697.49 118.57 o 1 4 1 6660.25 6382.10 108.96 o 2 4 1 4466.40 4459.56 118.66 o 3 4 1 525.67 539.77 21.79 o 4 4 1 9201.83 9589.03 168.67 o 5 4 1 328.21 353.42 12.81 o 6 4 1 2832.43 2579.07 62.61 o 7 4 1 13.15 30.02 8.76 o 8 4 1 1119.11 1082.66 26.80 o 9 4 1 529.98 563.21 19.50 o 10 4 1 4203.01 4062.15 100.75 o 11 4 1 128.45 143.46 15.73 o 12 4 1 7.90 15.65 14.18 o 13 4 1 17.13 11.20 24.41 o 14 4 1 161.03 162.48 24.89 o 15 4 1 47.68 32.99 25.49 o 16 4 1 53.04 70.73 34.97 o -16 5 1 10.30 0.95 20.93 o -15 5 1 33.18 10.76 20.17 o -14 5 1 63.67 58.27 18.66 o -13 5 1 137.95 137.64 30.95 o -12 5 1 138.03 157.14 17.88 o -11 5 1 3316.75 3219.18 93.30 o -10 5 1 80.40 61.28 12.60 o -9 5 1 2562.69 2379.62 63.39 o -8 5 1 198.09 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