#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234254.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_2234254_Fobs loop_ _publ_author_name 'Mohamed, Shaaban K.' 'Akkurt, Mehmet' 'Albayati, Mustafa R.' 'Singh, Kuldip' 'Potgieter, Herman' _publ_section_title ; 2-(4-Isobutylphenyl)-N'-[(3Z)-2-oxoindolin-3-ylidene]propanohydrazide ; _journal_coeditor_code HG5199 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1222 _journal_page_last o1223 _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 130.311 _cell_angle_gamma 90.000 _cell_length_a 30.3660 _cell_length_b 7.3830 _cell_length_c 21.9040 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.7399 _[local]_cod_data_source_file hg5199Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SS-84 C2/c R = 0.05' _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, -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 2 0 0 38347.70 35584.83 2147.84 o 4 0 0 36289.91 35957.84 502.20 o 6 0 0 257.49 276.29 29.88 o 8 0 0 1894.43 1719.71 68.84 o 10 0 0 108.30 121.79 23.14 o 12 0 0 177.27 240.91 39.61 o 14 0 0 180.10 126.65 26.93 o 16 0 0 29.10 33.87 25.56 o 18 0 0 697.42 720.89 76.73 o 20 0 0 297.42 280.89 53.87 o 22 0 0 522.68 497.72 83.47 o 24 0 0 1203.03 1362.35 202.00 o 26 0 0 88.61 246.27 103.31 o 28 0 0 178.13 215.84 95.93 o 30 0 0 86.49 104.23 94.08 o 1 1 0 13585.87 14008.33 309.62 o 3 1 0 7971.54 7784.89 230.24 o 5 1 0 2800.66 2884.71 53.83 o 7 1 0 596.88 584.57 27.71 o 9 1 0 3317.29 3480.81 131.90 o 11 1 0 5500.25 5112.57 98.04 o 13 1 0 2175.57 2460.53 74.20 o 15 1 0 876.78 758.63 53.05 o 17 1 0 1217.22 1244.66 68.62 o 19 1 0 405.95 543.30 52.48 o 21 1 0 36.54 56.76 31.70 o 23 1 0 373.42 450.06 77.22 o 25 1 0 242.46 284.58 55.99 o 27 1 0 8.56 19.75 36.37 o 29 1 0 18.22 54.64 46.95 o 0 2 0 1618.04 1177.57 434.23 o 2 2 0 16834.04 18288.37 395.10 o 4 2 0 7007.94 6851.13 105.56 o 6 2 0 42.57 54.38 8.30 o 8 2 0 16205.56 19444.61 383.42 o 10 2 0 5.27 10.98 8.96 o 12 2 0 646.06 586.18 33.05 o 14 2 0 1349.90 1300.08 60.77 o 16 2 0 479.44 487.11 45.77 o 18 2 0 6.07 25.48 23.73 o 20 2 0 552.78 595.66 68.17 o 22 2 0 274.54 316.64 52.66 o 24 2 0 257.26 294.74 55.27 o 26 2 0 46.59 56.20 27.47 o 28 2 0 39.22 73.71 37.46 o 30 2 0 1.70 46.12 48.89 o 1 3 0 873.63 1028.49 49.64 o 3 3 0 1009.21 988.58 45.58 o 5 3 0 8598.78 9497.86 137.61 o 7 3 0 1392.13 1481.53 66.93 o 9 3 0 21.31 5.59 12.24 o 11 3 0 1265.44 1236.88 85.61 o 13 3 0 132.10 87.60 29.80 o 15 3 0 173.68 169.30 37.33 o 17 3 0 13.62 11.11 31.95 o 19 3 0 43.20 49.54 26.93 o 21 3 0 53.99 50.55 30.38 o 23 3 0 211.80 236.48 46.75 o 25 3 0 94.93 143.15 40.18 o 27 3 0 208.26 285.11 54.11 o 29 3 0 9.11 72.76 46.47 o 0 4 0 47.40 46.38 23.82 o 2 4 0 944.86 973.58 56.00 o 4 4 0 3367.46 3912.61 123.47 o 6 4 0 9.72 9.59 12.02 o 8 4 0 5.79 2.55 14.94 o 10 4 0 0.20 11.59 18.30 o 12 4 0 40.70 35.21 23.13 o 14 4 0 0.36 -22.65 20.43 o 16 4 0 7.47 30.68 27.91 o 18 4 0 196.20 149.60 43.08 o 20 4 0 9.34 19.61 33.23 o 22 4 0 44.08 62.77 38.17 o 24 4 0 197.18 208.92 50.51 o 26 4 0 2.98 36.38 37.93 o 1 5 0 37.64 47.20 19.81 o 3 5 0 2143.89 2153.39 92.01 o 5 5 0 154.59 163.40 36.90 o 7 5 0 40.01 29.10 25.17 o 9 5 0 699.26 570.77 62.36 o 11 5 0 477.90 503.34 63.96 o 13 5 0 217.05 206.04 45.22 o 15 5 0 507.43 470.30 66.49 o 17 5 0 18.69 -19.38 30.87 o 19 5 0 19.62 64.87 52.06 o 21 5 0 22.36 91.93 44.73 o 23 5 0 0.38 52.02 36.18 o 25 5 0 0.06 165.87 133.80 o 0 6 0 178.22 228.29 50.09 o 2 6 0 59.53 49.33 30.28 o 4 6 0 2462.24 2370.72 138.87 o 6 6 0 1364.21 1677.60 118.03 o 8 6 0 595.25 633.27 77.33 o 10 6 0 335.39 236.50 50.46 o 12 6 0 10.21 3.32 27.89 o 14 6 0 7.84 6.46 28.49 o 16 6 0 11.77 22.81 32.53 o 18 6 0 71.02 92.12 36.12 o 20 6 0 11.61 -15.60 31.55 o 22 6 0 75.60 128.04 48.03 o 24 6 0 13.31 37.82 68.26 o 1 7 0 157.30 143.45 49.96 o 3 7 0 158.55 210.84 50.70 o 5 7 0 416.35 444.74 70.98 o 7 7 0 100.57 116.70 45.52 o 9 7 0 6.14 33.48 33.58 o 11 7 0 1.06 -0.86 36.86 o 13 7 0 1.67 10.62 32.04 o 15 7 0 118.09 111.29 39.47 o 17 7 0 41.69 77.15 44.46 o 19 7 0 45.24 -17.75 39.03 o 21 7 0 10.15 -49.81 62.72 o 0 8 0 1005.60 1005.39 220.45 o 2 8 0 1094.96 1126.45 177.40 o 4 8 0 102.61 56.93 46.37 o 6 8 0 175.10 242.73 66.80 o 8 8 0 30.29 70.28 43.65 o 10 8 0 17.23 65.11 38.79 o 12 8 0 33.73 60.16 41.90 o 14 8 0 0.09 45.84 43.50 o 16 8 0 53.44 112.84 59.13 o 18 8 0 234.57 376.33 114.37 o 1 9 0 167.04 198.49 95.93 o 3 9 0 0.09 24.97 69.30 o 5 9 0 13.50 41.79 76.01 o 7 9 0 203.24 252.68 106.96 o 9 9 0 74.55 77.80 83.78 o 11 9 0 90.65 60.14 56.37 o 13 9 0 6.34 34.13 114.37 o -31 1 1 175.10 332.05 82.09 o -29 1 1 282.59 451.75 84.46 o -27 1 1 161.25 149.82 42.94 o -25 1 1 836.37 931.34 88.75 o -23 1 1 11.14 -4.71 25.02 o -21 1 1 4.34 -6.94 22.24 o -19 1 1 9.25 7.90 15.65 o -17 1 1 3.21 6.76 12.52 o -15 1 1 8.51 7.77 12.85 o -13 1 1 1303.54 1477.95 56.52 o -11 1 1 1267.89 1232.34 47.96 o -9 1 1 189.03 192.10 17.01 o -7 1 1 1270.07 1137.90 36.28 o -5 1 1 11952.78 10857.84 680.01 o -3 1 1 10958.35 11442.82 331.02 o -1 1 1 997.94 881.85 77.76 o 1 1 1 25681.79 28358.88 670.86 o 3 1 1 1474.04 1575.42 39.07 o 5 1 1 16143.79 16436.91 220.21 o 7 1 1 523.98 462.25 28.00 o 9 1 1 23.42 21.66 11.66 o 11 1 1 1176.49 1166.96 55.13 o 13 1 1 748.25 820.14 50.84 o 15 1 1 69.02 74.17 20.13 o 17 1 1 436.79 441.22 43.42 o 19 1 1 231.11 278.30 45.15 o 21 1 1 563.57 673.49 72.88 o 23 1 1 333.02 434.54 59.10 o 25 1 1 27.90 38.28 39.79 o 27 1 1 24.30 134.60 53.13 o 29 1 1 30.74 41.65 41.03 o -30 2 1 133.57 282.32 80.23 o -28 2 1 92.80 78.77 37.54 o -26 2 1 219.75 243.80 49.71 o -24 2 1 56.83 75.52 33.48 o -22 2 1 189.42 131.12 37.01 o -20 2 1 373.91 379.04 53.64 o -18 2 1 559.28 576.86 52.47 o -16 2 1 3767.53 3872.89 120.58 o -14 2 1 217.97 162.32 23.56 o -12 2 1 60.47 55.16 12.88 o -10 2 1 323.36 404.15 25.34 o -8 2 1 221.76 221.38 17.55 o -6 2 1 1206.26 1394.44 41.92 o -4 2 1 9249.92 10387.39 133.53 o -2 2 1 2338.93 1235.48 427.77 o 0 2 1 1667.44 1512.63 53.70 o 2 2 1 6971.13 6998.69 160.14 o 4 2 1 599.15 616.11 33.62 o 6 2 1 5332.67 6003.60 153.10 o 8 2 1 7785.14 9444.04 272.57 o 10 2 1 2253.08 2136.53 67.43 o 12 2 1 1983.56 1772.09 67.71 o 14 2 1 1810.00 1930.17 86.35 o 16 2 1 2482.32 2389.54 130.65 o 18 2 1 320.44 305.60 49.58 o 20 2 1 1.90 21.53 26.51 o 22 2 1 79.75 95.54 36.92 o 24 2 1 10.99 31.02 27.79 o 26 2 1 9.40 23.16 31.29 o 28 2 1 4.99 -0.89 39.64 o -29 3 1 21.08 52.52 48.84 o -27 3 1 190.73 222.39 51.11 o -25 3 1 63.09 58.13 34.33 o -23 3 1 26.60 8.29 30.48 o -21 3 1 234.76 258.49 49.18 o -19 3 1 220.56 219.27 44.39 o -17 3 1 71.13 95.60 28.78 o -15 3 1 44.01 73.96 28.94 o -13 3 1 78.95 100.77 22.30 o -11 3 1 3276.02 3386.41 102.97 o -9 3 1 2130.89 2173.43 57.76 o -7 3 1 58.25 71.21 13.22 o -5 3 1 959.06 842.21 47.82 o -3 3 1 5761.82 5867.25 127.19 o -1 3 1 161.26 129.42 19.42 o 1 3 1 1218.81 1229.55 66.27 o 3 3 1 735.28 826.55 59.77 o 5 3 1 2035.74 2035.41 77.08 o 7 3 1 4538.09 5177.08 118.88 o 9 3 1 5119.90 5556.85 138.96 o 11 3 1 20.33 33.54 22.73 o 13 3 1 1425.03 1428.73 96.53 o 15 3 1 142.80 138.74 36.58 o 17 3 1 62.23 62.27 31.82 o 19 3 1 23.92 35.13 27.75 o 21 3 1 91.12 93.41 37.03 o 23 3 1 12.20 46.23 45.40 o 25 3 1 33.82 79.98 45.74 o 27 3 1 4.93 29.81 34.75 o -28 4 1 16.06 51.40 53.40 o -26 4 1 7.84 25.42 55.53 o -24 4 1 0.96 -7.53 35.44 o -22 4 1 23.07 17.76 31.01 o -20 4 1 4.22 -9.01 29.29 o -18 4 1 565.23 517.80 64.63 o -16 4 1 14.38 28.30 24.64 o -14 4 1 88.15 58.36 28.60 o -12 4 1 118.64 79.18 27.21 o -10 4 1 251.72 258.10 33.12 o -8 4 1 4.63 15.76 10.89 o -6 4 1 980.49 946.23 52.57 o -4 4 1 10219.24 11974.34 291.64 o -2 4 1 5970.81 5253.50 939.78 o 0 4 1 1227.00 1120.74 58.77 o 2 4 1 4285.32 4452.12 143.28 o 4 4 1 830.41 947.49 52.64 o 6 4 1 4215.74 4246.11 215.22 o 8 4 1 158.84 137.48 33.24 o 10 4 1 107.55 91.08 30.14 o 12 4 1 5.07 -5.83 24.54 o 14 4 1 508.32 607.19 70.08 o 16 4 1 202.96 214.30 43.48 o 18 4 1 5.20 3.20 27.12 o 20 4 1 35.36 55.27 31.30 o 22 4 1 30.67 40.99 30.23 o 24 4 1 77.06 167.82 46.45 o 26 4 1 107.06 109.33 43.72 o -25 5 1 0.03 4.15 55.01 o -23 5 1 5.44 22.53 36.46 o -21 5 1 55.19 96.35 35.72 o -19 5 1 72.73 99.45 42.47 o -17 5 1 113.71 132.69 38.94 o -15 5 1 5.42 11.94 28.27 o -13 5 1 460.76 572.98 67.58 o -11 5 1 625.53 624.63 67.21 o -9 5 1 969.95 971.22 83.20 o -7 5 1 482.56 435.17 50.34 o -5 5 1 1080.43 1027.00 99.01 o -3 5 1 91.29 122.23 26.57 o -1 5 1 0.01 4.30 18.05 o 1 5 1 435.51 421.09 41.21 o 3 5 1 2.02 -2.98 21.32 o 5 5 1 48.82 65.91 31.36 o 7 5 1 1565.08 1341.14 159.49 o 9 5 1 1669.89 1664.31 131.00 o 11 5 1 9.89 17.66 25.08 o 13 5 1 617.73 763.99 80.48 o 15 5 1 562.90 408.15 64.07 o 17 5 1 1.06 27.20 32.61 o 19 5 1 8.13 3.92 25.36 o 21 5 1 9.20 29.58 37.08 o 23 5 1 3.67 40.07 39.08 o 25 5 1 2.80 40.58 72.87 o -24 6 1 0.01 34.13 65.49 o -22 6 1 0.29 -5.55 37.07 o -20 6 1 16.76 4.92 30.40 o -18 6 1 1.68 21.77 30.65 o -16 6 1 41.29 85.84 33.94 o -14 6 1 53.60 24.31 32.55 o -12 6 1 288.24 274.28 54.17 o -10 6 1 36.33 29.08 32.89 o -8 6 1 254.22 284.89 60.44 o -6 6 1 639.38 575.02 69.81 o -4 6 1 12.78 20.05 24.68 o -2 6 1 138.68 117.64 27.80 o 0 6 1 828.02 882.85 72.63 o 2 6 1 2801.10 2810.81 152.14 o 4 6 1 414.58 392.93 60.07 o 6 6 1 59.37 64.16 35.53 o 8 6 1 252.25 201.65 48.90 o 10 6 1 39.51 22.46 30.79 o 12 6 1 77.18 14.77 34.65 o 14 6 1 589.88 489.93 66.69 o 16 6 1 193.79 138.15 41.33 o 18 6 1 65.25 104.61 38.59 o 20 6 1 0.01 33.83 70.87 o 22 6 1 1.02 -34.46 38.33 o -21 7 1 129.49 217.28 172.95 o -19 7 1 4.90 6.71 38.23 o -17 7 1 32.85 68.75 39.04 o -15 7 1 2.70 19.78 36.07 o -13 7 1 22.53 6.15 32.84 o -11 7 1 79.97 145.95 56.91 o -9 7 1 72.18 37.96 39.41 o -7 7 1 15.15 8.81 34.24 o -5 7 1 386.62 375.67 66.16 o -3 7 1 1.49 -2.45 32.53 o -1 7 1 2623.02 2804.11 193.46 o 1 7 1 3.74 26.77 50.29 o 3 7 1 1334.66 1508.46 126.59 o 5 7 1 1482.15 1441.61 119.76 o 7 7 1 133.27 191.64 55.70 o 9 7 1 15.60 36.94 38.12 o 11 7 1 0.25 -9.79 31.71 o 13 7 1 98.67 141.15 43.61 o 15 7 1 106.45 142.23 46.33 o 17 7 1 30.62 57.63 41.75 o 19 7 1 41.44 108.13 48.08 o -18 8 1 0.03 5.53 68.26 o -16 8 1 0.51 20.92 43.35 o -14 8 1 184.95 222.72 53.53 o -12 8 1 55.68 65.07 44.35 o -10 8 1 4.48 67.50 44.08 o -8 8 1 2.21 9.00 37.18 o -6 8 1 15.03 39.00 47.42 o -4 8 1 62.77 86.70 70.67 o -2 8 1 149.59 138.80 137.43 o 0 8 1 52.13 115.30 81.17 o 2 8 1 495.05 483.68 118.70 o 4 8 1 121.14 171.37 58.59 o 6 8 1 21.47 39.29 43.46 o 8 8 1 0.06 12.69 41.02 o 10 8 1 50.17 34.77 40.06 o 12 8 1 4.14 42.20 40.40 o 14 8 1 0.51 47.09 43.13 o 16 8 1 1.02 44.27 86.70 o -13 9 1 36.12 44.89 50.36 o -11 9 1 195.47 170.51 75.74 o -9 9 1 112.06 114.55 84.10 o -7 9 1 44.49 56.00 76.01 o -5 9 1 3.11 75.83 87.68 o -3 9 1 36.00 63.30 101.46 o -1 9 1 97.49 88.74 67.48 o 1 9 1 2.70 -36.67 66.85 o 3 9 1 7.09 14.87 69.71 o 5 9 1 11.31 36.42 77.48 o 7 9 1 137.89 251.37 76.08 o 9 9 1 3.13 32.46 68.25 o 11 9 1 30.79 12.82 69.56 o -28 0 2 0.96 54.42 74.71 o -26 0 2 21.96 46.42 43.17 o -24 0 2 1536.30 1957.78 143.79 o -22 0 2 1955.32 2262.83 134.69 o -20 0 2 113.50 152.59 34.61 o -18 0 2 106.80 125.38 28.94 o -16 0 2 273.79 346.86 42.67 o -14 0 2 918.96 849.49 63.17 o -12 0 2 3472.99 3297.54 224.59 o -10 0 2 7791.10 5691.70 2622.41 o -8 0 2 14200.82 13645.15 181.69 o -6 0 2 3368.10 3884.10 82.43 o -4 0 2 183.57 149.44 12.63 o -2 0 2 229.57 330.91 28.10 o 0 0 2 20067.13 21814.40 235.67 o 2 0 2 14843.48 16058.54 210.10 o 4 0 2 90135.65 90818.30 6104.84 o 6 0 2 366.33 483.68 41.76 o 8 0 2 0.56 3.81 14.32 o 10 0 2 226.68 245.82 35.65 o 12 0 2 180.86 198.11 36.08 o 14 0 2 2675.70 2475.61 130.36 o 16 0 2 5423.50 5370.92 293.73 o 18 0 2 151.53 144.26 44.36 o 20 0 2 1538.92 2169.68 172.96 o 22 0 2 92.23 157.73 67.33 o 24 0 2 61.83 56.26 82.09 o 26 0 2 38.36 131.90 83.94 o 28 0 2 52.95 80.25 92.24 o -29 1 2 14.09 -29.93 42.04 o -27 1 2 6.64 36.16 30.93 o -25 1 2 371.15 338.24 56.33 o -23 1 2 268.79 200.57 35.94 o -21 1 2 364.69 366.05 42.61 o -19 1 2 0.13 4.80 15.48 o -17 1 2 37.53 42.83 14.91 o -15 1 2 12672.60 13665.09 221.87 o -13 1 2 113.79 118.43 17.74 o -11 1 2 107.21 125.58 28.58 o -9 1 2 108.03 158.45 17.49 o -7 1 2 30396.57 33324.24 403.01 o -5 1 2 55.51 108.09 10.93 o -3 1 2 23.83 18.68 5.42 o -1 1 2 1504.27 1424.71 40.56 o 1 1 2 12669.28 12423.77 168.55 o 3 1 2 117882.84 120581.66 815.29 o 5 1 2 32652.43 36358.30 281.19 o 7 1 2 11583.50 11877.49 210.02 o 9 1 2 885.67 1002.96 47.72 o 11 1 2 1745.91 1840.58 71.70 o 13 1 2 15.69 25.52 16.26 o 15 1 2 856.86 850.06 55.85 o 17 1 2 2802.56 2940.53 153.77 o 19 1 2 0.19 30.38 31.42 o 21 1 2 103.24 151.24 45.66 o 23 1 2 136.30 150.93 49.13 o 25 1 2 2.44 -21.13 31.89 o 27 1 2 16.52 42.74 54.42 o -30 2 2 28.44 1.03 42.88 o -28 2 2 1.64 5.12 43.20 o -26 2 2 332.54 481.07 66.96 o -24 2 2 107.09 174.88 43.35 o -22 2 2 278.42 312.90 50.54 o -20 2 2 473.77 475.31 55.34 o -18 2 2 1021.78 1029.20 64.99 o -16 2 2 183.08 217.33 23.51 o -14 2 2 93.90 135.60 17.80 o -12 2 2 76.76 114.79 17.27 o -10 2 2 4341.06 3872.63 81.29 o -8 2 2 18.87 33.23 10.13 o -6 2 2 4402.92 4026.30 82.43 o -4 2 2 2504.69 2269.72 109.89 o -2 2 2 692.33 700.08 30.83 o 0 2 2 246.49 219.67 17.84 o 2 2 2 827.14 780.98 39.74 o 4 2 2 1030.66 1203.95 52.73 o 6 2 2 7164.54 7218.72 158.95 o 8 2 2 27255.30 27697.11 339.00 o 10 2 2 41.95 44.64 11.61 o 12 2 2 60.18 75.01 19.17 o 14 2 2 2.62 19.32 22.49 o 16 2 2 254.10 284.82 45.38 o 18 2 2 149.46 145.29 39.11 o 20 2 2 41.31 72.63 35.36 o 22 2 2 39.52 48.86 33.01 o 24 2 2 2.80 21.34 25.74 o 26 2 2 62.15 68.45 50.27 o 28 2 2 133.83 170.64 76.56 o -31 3 2 2.35 1.97 43.75 o -29 3 2 135.35 225.62 67.76 o -27 3 2 3.59 15.45 40.66 o -25 3 2 1.09 -6.53 30.64 o -23 3 2 35.53 23.69 28.97 o -21 3 2 180.70 153.41 40.34 o -19 3 2 286.43 183.37 38.44 o -17 3 2 1275.50 1189.28 85.40 o -15 3 2 0.96 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