#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212953.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_2212953_Fobs loop_ _publ_author_name 'Ali, Hapipah M.' 'Zuraini, Kadir' 'Wan Jefrey, Basirun' 'Ng, Seik Weng' _publ_section_title ; 1-(2,4-Dihydroxyphenyl)ethanone [(1H-indol-3-yl)acetyl]hydrazone--2-(1H-indol-3-yl)acetohydrazide (1/1) ; _journal_coeditor_code LH2323 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1729 _journal_page_last o1730 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.186 _cell_angle_gamma 90.000 _cell_length_a 49.2086 _cell_length_b 5.0292 _cell_length_c 9.8401 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file lh2323Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cc Indole-3-acetic acid hydrazide' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.07 _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' 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 2716.76 -0.02 0.06 o 4 0 0 5818.99 -0.55 0.37 o 6 0 0 5930.88 4881.20 229.15 o 8 0 0 7631.37 7312.29 342.20 o 10 0 0 13720.44 14131.10 527.43 o 12 0 0 5825.49 5155.92 241.42 o 14 0 0 4804.53 4569.62 213.72 o 16 0 0 5833.69 6003.40 280.42 o 18 0 0 1657.77 1416.34 67.14 o 20 0 0 3180.79 3084.63 145.24 o 22 0 0 3191.34 3218.71 151.31 o 24 0 0 8877.46 8154.57 380.80 o 26 0 0 1368.27 1449.14 69.15 o 28 0 0 1684.36 1951.40 92.66 o 30 0 0 2135.75 2337.39 110.77 o 32 0 0 601.81 628.09 31.66 o 34 0 0 1971.57 1817.36 86.92 o 36 0 0 381.10 419.26 22.64 o 38 0 0 1629.07 1342.73 65.26 o 40 0 0 6812.94 6469.51 303.56 o 42 0 0 990.49 1051.88 52.28 o 44 0 0 2319.53 2429.68 116.20 o 46 0 0 246.91 296.19 18.34 o 48 0 0 1044.36 998.86 50.30 o 50 0 0 13.10 31.19 8.52 o 1 1 0 881.93 1210.48 14.51 o 3 1 0 3779.40 5124.11 60.85 o 5 1 0 1336.70 1513.21 19.89 o 7 1 0 431.10 576.81 7.00 o 9 1 0 2709.55 2631.16 40.99 o 11 1 0 1860.78 1756.21 43.08 o 13 1 0 2634.60 2724.69 35.84 o 15 1 0 517.46 661.10 8.49 o 17 1 0 312.37 251.48 3.74 o 19 1 0 2021.03 2047.19 28.07 o 21 1 0 3269.35 3121.62 56.44 o 23 1 0 1.27 4.52 0.76 o 25 1 0 6843.33 6965.48 103.76 o 27 1 0 1399.04 1404.35 23.71 o 29 1 0 981.41 868.04 20.05 o 31 1 0 609.47 581.06 10.91 o 33 1 0 933.47 981.28 15.86 o 35 1 0 290.86 325.11 5.80 o 37 1 0 2253.81 2153.45 38.08 o 39 1 0 1283.73 1262.98 22.76 o 41 1 0 2427.81 2350.98 45.35 o 43 1 0 428.43 364.47 10.36 o 45 1 0 70.98 61.07 7.72 o 47 1 0 793.60 823.90 21.43 o 49 1 0 102.30 67.49 8.62 o 51 1 0 112.92 96.39 5.78 o 53 1 0 61.59 61.40 10.06 o 55 1 0 83.03 109.09 11.87 o 0 2 0 36.25 35.83 1.61 o 2 2 0 2023.55 2757.92 37.89 o 4 2 0 2793.02 3577.54 51.05 o 6 2 0 12907.61 15968.54 226.36 o 8 2 0 1016.63 1291.31 17.24 o 10 2 0 827.13 1076.05 14.99 o 12 2 0 4291.25 5415.66 80.55 o 14 2 0 3081.42 3798.46 57.48 o 16 2 0 489.80 671.34 10.46 o 18 2 0 1307.34 1519.95 25.67 o 20 2 0 3198.65 3821.88 57.06 o 22 2 0 60.62 64.38 1.70 o 24 2 0 1186.31 1199.22 17.57 o 26 2 0 1232.40 1374.18 20.92 o 28 2 0 769.94 722.98 11.40 o 30 2 0 218.84 210.70 4.36 o 32 2 0 276.69 260.41 4.89 o 34 2 0 2464.69 2496.19 42.31 o 36 2 0 331.97 290.92 5.74 o 38 2 0 1502.91 1477.97 23.76 o 40 2 0 576.55 530.53 11.16 o 42 2 0 435.91 405.92 16.98 o 44 2 0 662.77 649.25 21.51 o 46 2 0 317.78 316.95 7.93 o 48 2 0 232.66 222.56 6.72 o 50 2 0 736.21 711.93 16.09 o 52 2 0 368.18 373.56 10.46 o 54 2 0 212.50 242.91 11.07 o 56 2 0 49.41 54.14 2.97 o 58 2 0 68.41 63.94 4.95 o 60 2 0 13.13 9.64 3.66 o 1 3 0 2417.36 2834.15 47.95 o 3 3 0 344.42 417.91 7.89 o 5 3 0 430.81 469.69 8.75 o 7 3 0 541.66 649.74 11.73 o 9 3 0 1585.12 2023.89 34.46 o 11 3 0 582.25 766.01 12.76 o 13 3 0 2314.16 2791.08 47.27 o 15 3 0 391.63 509.14 9.45 o 17 3 0 18.41 24.87 1.68 o 19 3 0 525.81 625.85 11.22 o 21 3 0 830.21 1010.58 15.69 o 23 3 0 802.16 832.81 15.50 o 25 3 0 455.05 512.35 9.08 o 27 3 0 819.74 809.43 14.25 o 29 3 0 281.18 298.75 6.94 o 31 3 0 1125.17 989.79 22.02 o 33 3 0 672.07 612.55 14.21 o 35 3 0 438.71 420.32 10.28 o 37 3 0 634.63 607.05 14.11 o 39 3 0 526.28 490.00 11.80 o 41 3 0 555.49 541.50 12.87 o 43 3 0 419.68 425.87 10.54 o 45 3 0 664.74 680.76 15.77 o 47 3 0 148.63 153.25 5.28 o 49 3 0 30.55 27.34 3.27 o 51 3 0 141.79 151.94 8.23 o 53 3 0 210.84 277.18 14.18 o 55 3 0 374.46 394.53 15.72 o 0 4 0 961.26 1021.61 25.77 o 2 4 0 590.55 645.99 12.01 o 4 4 0 471.73 621.43 11.60 o 6 4 0 1165.40 1193.62 21.07 o 8 4 0 2330.59 2405.82 41.18 o 10 4 0 125.30 162.50 4.24 o 12 4 0 347.20 290.58 6.25 o 14 4 0 229.00 247.30 5.56 o 16 4 0 440.49 465.87 9.07 o 18 4 0 279.28 274.09 5.54 o 20 4 0 281.22 335.19 6.94 o 22 4 0 1607.37 1588.47 29.36 o 24 4 0 154.38 159.60 5.28 o 26 4 0 151.46 160.77 5.34 o 28 4 0 97.23 101.30 4.87 o 30 4 0 208.78 217.90 7.89 o 32 4 0 576.75 528.09 12.87 o 34 4 0 839.62 942.82 21.50 o 36 4 0 331.51 326.57 8.91 o 38 4 0 1074.78 1082.80 24.41 o 40 4 0 417.47 451.78 11.45 o 42 4 0 142.26 135.09 5.31 o 44 4 0 47.09 58.69 4.52 o 46 4 0 32.70 37.25 6.34 o 48 4 0 71.54 83.16 4.66 o 50 4 0 78.40 78.54 5.17 o 1 5 0 103.00 131.89 4.13 o 3 5 0 1542.81 1575.87 27.77 o 5 5 0 640.15 710.66 13.47 o 7 5 0 3315.99 3435.25 58.63 o 9 5 0 104.64 148.11 6.43 o 11 5 0 1616.47 1618.75 28.46 o 13 5 0 330.98 315.32 7.48 o 15 5 0 915.09 935.05 19.86 o 17 5 0 2666.38 2629.96 64.09 o 19 5 0 445.71 474.16 13.75 o 21 5 0 614.78 654.16 17.90 o 23 5 0 409.37 457.32 13.38 o 25 5 0 418.68 421.90 12.60 o 27 5 0 444.88 450.72 13.29 o 29 5 0 553.21 559.85 15.79 o 31 5 0 20.16 13.12 3.99 o 33 5 0 181.04 181.16 7.39 o 35 5 0 165.62 168.69 7.20 o 37 5 0 86.30 102.00 6.01 o 39 5 0 141.78 169.91 7.28 o 0 6 0 50.80 64.03 5.39 o 2 6 0 450.05 422.27 9.16 o 4 6 0 785.04 766.01 17.10 o 6 6 0 183.45 182.01 6.24 o 8 6 0 152.85 150.86 5.69 o 10 6 0 101.13 101.48 6.06 o 12 6 0 33.43 42.30 4.73 o 14 6 0 700.57 640.95 18.15 o 16 6 0 38.29 45.75 4.89 o 18 6 0 436.27 427.48 13.32 o 20 6 0 290.17 234.01 8.88 o 22 6 0 115.99 95.67 6.18 o 24 6 0 77.40 74.67 5.83 o -63 1 1 140.65 205.10 16.87 o -61 1 1 5.77 16.90 9.46 o -59 1 1 42.51 45.37 10.30 o -57 1 1 257.88 324.22 21.06 o -55 1 1 12.67 2.88 8.01 o -53 1 1 74.95 76.79 7.26 o -51 1 1 194.69 211.27 16.59 o -49 1 1 173.20 190.13 7.44 o -47 1 1 670.51 688.86 20.36 o -45 1 1 1913.63 1918.05 42.25 o -43 1 1 3640.26 3521.11 68.18 o -41 1 1 690.99 737.24 14.96 o -39 1 1 782.23 754.80 13.17 o -37 1 1 364.52 371.99 7.89 o -35 1 1 1539.37 1363.46 23.58 o -33 1 1 149.82 151.94 4.01 o -31 1 1 1138.40 1150.95 18.52 o -29 1 1 1648.20 1417.94 25.62 o -27 1 1 155.67 137.74 3.05 o -25 1 1 1238.61 1508.55 25.59 o -23 1 1 1757.45 1691.70 26.93 o -21 1 1 1441.70 1509.18 20.72 o -19 1 1 6141.45 5918.64 80.47 o -17 1 1 6613.91 6090.89 82.93 o -15 1 1 490.78 421.49 5.99 o -13 1 1 6746.30 6744.77 91.82 o -11 1 1 5350.52 5242.11 77.32 o -9 1 1 3779.05 4024.05 48.99 o -7 1 1 7458.63 9027.59 103.18 o -5 1 1 12957.61 15511.73 189.09 o -3 1 1 9312.51 11736.57 139.07 o 1 1 1 9437.73 11810.24 140.11 o 3 1 1 4849.28 5651.48 69.19 o 5 1 1 3650.51 4273.23 53.74 o 7 1 1 3657.99 4142.36 50.28 o 9 1 1 1181.85 1364.36 17.27 o 11 1 1 1264.64 1298.85 19.23 o 13 1 1 6287.65 6089.97 107.28 o 15 1 1 1088.68 1093.99 23.38 o 17 1 1 3105.09 3338.12 45.80 o 19 1 1 2361.36 2187.85 34.89 o 21 1 1 885.88 987.97 14.29 o 23 1 1 915.48 920.38 14.04 o 25 1 1 4888.88 5489.16 98.85 o 27 1 1 130.44 137.55 3.11 o 29 1 1 56.47 53.57 2.10 o 31 1 1 772.52 814.32 13.89 o 33 1 1 51.42 44.34 1.60 o 35 1 1 1301.49 1281.14 21.52 o 37 1 1 3814.93 3508.21 73.62 o 39 1 1 1686.47 1700.23 30.62 o 41 1 1 2969.63 2836.04 53.19 o 43 1 1 652.01 730.61 13.51 o 45 1 1 275.76 262.03 5.64 o 47 1 1 146.75 148.20 4.42 o 49 1 1 43.71 34.70 3.15 o 51 1 1 104.86 89.73 4.58 o 53 1 1 45.35 50.62 3.57 o 55 1 1 145.12 136.85 5.96 o 57 1 1 27.39 28.08 2.96 o -60 2 1 8.95 -0.97 8.17 o -58 2 1 34.74 34.73 9.81 o -56 2 1 213.87 203.54 9.18 o -54 2 1 232.08 238.20 9.80 o -52 2 1 2.17 -0.46 2.23 o -50 2 1 253.66 256.14 8.08 o -48 2 1 652.19 633.17 14.45 o -46 2 1 11.53 10.55 2.40 o -44 2 1 645.60 539.93 12.50 o -42 2 1 716.40 690.17 15.58 o -40 2 1 600.53 530.79 10.42 o -38 2 1 671.34 616.55 10.42 o -36 2 1 218.45 171.27 3.89 o -34 2 1 652.15 638.50 10.20 o -32 2 1 842.74 818.98 13.63 o -30 2 1 649.31 659.07 14.89 o -28 2 1 1042.30 1246.87 19.32 o -26 2 1 238.91 296.60 4.88 o -24 2 1 984.86 1134.58 24.83 o -22 2 1 886.53 894.87 14.58 o -20 2 1 283.09 326.25 4.94 o -18 2 1 4009.07 5317.06 83.16 o -16 2 1 2840.95 3900.36 61.06 o -14 2 1 1854.90 1800.38 24.74 o -12 2 1 2907.12 3050.16 41.62 o -10 2 1 737.95 799.67 11.28 o -8 2 1 663.93 611.44 8.78 o -6 2 1 4695.48 5328.41 76.29 o -4 2 1 984.43 1493.08 20.74 o -2 2 1 1537.26 1511.62 21.00 o 0 2 1 70.60 117.22 2.22 o 2 2 1 298.26 630.23 9.24 o 4 2 1 3532.64 5040.54 74.80 o 6 2 1 839.65 1120.02 15.71 o 8 2 1 669.65 673.11 10.47 o 10 2 1 2309.63 2842.83 40.42 o 12 2 1 2729.37 3778.25 53.87 o 14 2 1 2018.44 2397.53 33.01 o 16 2 1 2185.36 2200.08 37.20 o 18 2 1 878.76 1213.35 18.47 o 20 2 1 983.94 1058.69 16.14 o 22 2 1 1006.16 1129.18 17.52 o 24 2 1 1387.99 1385.02 20.21 o 26 2 1 483.80 429.77 6.98 o 28 2 1 245.00 187.95 4.63 o 30 2 1 365.65 313.92 6.09 o 32 2 1 24.15 22.57 1.63 o 34 2 1 357.39 360.64 6.90 o 36 2 1 899.05 932.96 15.32 o 38 2 1 1799.16 1731.40 37.23 o 40 2 1 532.28 512.99 16.13 o 42 2 1 446.07 486.08 12.93 o 44 2 1 86.63 78.91 3.61 o 46 2 1 640.09 632.67 15.97 o 48 2 1 34.71 33.06 2.80 o 50 2 1 11.15 12.50 2.62 o 52 2 1 152.93 170.09 5.40 o 54 2 1 65.37 65.64 3.35 o 56 2 1 41.44 55.24 3.64 o 58 2 1 43.46 40.20 2.88 o -55 3 1 11.66 1.31 3.71 o -53 3 1 13.48 11.66 3.16 o -51 3 1 11.08 4.95 2.89 o -49 3 1 283.15 304.97 9.44 o -47 3 1 154.99 155.18 5.32 o -45 3 1 3.13 2.17 2.68 o -43 3 1 391.88 366.07 9.35 o -41 3 1 295.91 300.06 8.88 o -39 3 1 523.80 530.14 12.64 o -37 3 1 316.57 293.37 7.79 o -35 3 1 696.51 595.95 20.09 o -33 3 1 1235.86 1192.87 29.69 o -31 3 1 603.91 574.57 13.41 o -29 3 1 517.60 528.94 11.45 o -27 3 1 293.67 283.12 4.97 o -25 3 1 1055.66 1066.52 15.12 o -23 3 1 441.87 430.67 7.69 o -21 3 1 1118.17 1312.54 18.41 o -19 3 1 273.49 289.42 4.73 o -17 3 1 1687.31 1998.69 32.07 o -15 3 1 3197.53 3727.92 62.84 o -13 3 1 1008.33 1098.29 17.98 o -11 3 1 1051.85 1252.37 20.40 o -9 3 1 323.87 393.03 7.03 o -7 3 1 2141.79 2528.17 42.88 o -5 3 1 1637.04 2227.17 37.94 o -3 3 1 2615.99 3262.23 55.13 o -1 3 1 301.60 352.99 6.86 o 1 3 1 2108.92 2582.80 43.82 o 3 3 1 164.27 229.29 4.86 o 5 3 1 2130.80 2664.53 45.09 o 7 3 1 1777.45 2078.73 35.43 o 9 3 1 1878.04 2174.85 36.96 o 11 3 1 591.93 674.30 12.11 o 13 3 1 1331.00 1596.30 27.38 o 15 3 1 656.63 835.93 13.85 o 17 3 1 3.54 4.63 1.20 o 19 3 1 85.68 87.34 2.29 o 21 3 1 1211.03 1229.53 19.04 o 23 3 1 239.61 264.79 4.69 o 25 3 1 317.58 302.80 5.09 o 27 3 1 45.91 46.29 2.02 o 29 3 1 1034.51 1052.60 29.16 o 31 3 1 2770.91 2631.89 61.46 o 33 3 1 935.95 912.24 23.06 o 35 3 1 544.17 467.47 12.46 o 37 3 1 53.45 55.52 3.36 o 39 3 1 156.92 118.16 4.41 o 41 3 1 21.91 22.86 3.20 o 43 3 1 115.15 114.17 4.94 o 45 3 1 863.89 863.78 32.58 o 47 3 1 262.62 302.86 8.93 o 49 3 1 20.51 22.97 3.27 o 51 3 1 196.42 216.67 7.67 o 53 3 1 486.96 605.92 27.84 o 55 3 1 75.96 84.75 4.54 o -50 4 1 171.11 184.50 6.47 o -48 4 1 18.34 11.60 3.46 o -46 4 1 185.84 185.87 6.39 o -44 4 1 35.32 46.21 3.90 o -42 4 1 505.38 516.04 12.72 o -40 4 1 210.78 227.50 7.02 o -38 4 1 576.34 636.34 15.24 o -36 4 1 3355.90 3377.79 74.98 o -34 4 1 1670.96 1577.39 34.74 o -32 4 1 695.24 696.87 17.12 o -30 4 1 1293.53 1362.91 30.17 o -28 4 1 35.27 41.83 3.30 o -26 4 1 1973.00 1982.47 43.06 o -24 4 1 462.71 478.35 11.70 o -22 4 1 100.43 104.18 3.62 o -20 4 1 407.72 471.25 8.56 o -18 4 1 441.25 444.16 8.13 o -16 4 1 370.17 450.09 8.22 o -14 4 1 105.89 155.61 4.32 o -12 4 1 2582.92 2739.46 43.88 o -10 4 1 2735.31 2832.46 45.37 o -8 4 1 2623.21 2792.27 44.68 o -6 4 1 116.18 146.22 5.90 o -4 4 1 217.27 228.94 5.25 o -2 4 1 1619.18 1685.81 29.24 o 0 4 1 228.34 288.12 6.64 o 2 4 1 82.43 112.84 3.54 o 4 4 1 164.30 202.18 4.83 o 6 4 1 49.33 64.04 2.80 o 8 4 1 51.70 81.53 3.06 o 10 4 1 765.47 781.16 14.25 o 12 4 1 344.51 381.40 7.69 o 14 4 1 1760.92 1875.13 32.37 o 16 4 1 510.52 583.84 10.99 o 18 4 1 796.87 765.28 13.97 o 20 4 1 1989.84 1952.01 33.63 o 22 4 1 821.71 813.89 17.10 o 24 4 1 834.81 857.82 22.06 o 26 4 1 731.62 827.05 21.35 o 28 4 1 1240.60 1186.55 29.79 o 30 4 1 1554.35 1545.50 38.27 o 32 4 1 1464.57 1479.85 36.72 o 34 4 1 1501.54 1611.54 39.90 o 36 4 1 37.79 37.05 3.92 o 38 4 1 833.37 902.12 23.32 o 40 4 1 196.09 242.22 8.21 o 42 4 1 346.81 338.65 10.30 o 44 4 1 257.55 302.30 9.53 o 46 4 1 25.92 36.67 4.25 o 48 4 1 232.86 228.37 8.00 o -41 5 1 49.42 67.75 5.57 o -39 5 1 310.19 310.41 10.38 o -37 5 1 1040.68 1097.60 28.45 o -35 5 1 1193.33 1232.38 31.49 o -33 5 1 6.39 7.85 4.04 o -31 5 1 103.57 106.35 5.61 o -29 5 1 229.24 236.43 8.48 o -27 5 1 959.69 888.57 23.39 o -25 5 1 490.75 517.90 14.78 o -23 5 1 372.37 369.02 11.34 o -21 5 1 446.33 425.08 12.62 o -19 5 1 473.84 442.97 13.02 o -17 5 1 289.81 300.97 9.70 o -15 5 1 302.05 287.22 7.70 o -13 5 1 309.98 309.93 7.40 o -11 5 1 254.09 260.99 6.16 o -9 5 1 1050.23 1092.82 19.75 o -7 5 1 2811.25 2850.52 48.94 o -5 5 1 386.16 412.41 8.60 o -3 5 1 1188.09 1190.21 21.38 o -1 5 1 112.69 114.17 4.44 o 1 5 1 48.45 72.75 4.13 o 3 5 1 1351.39 1330.38 23.67 o 5 5 1 1592.85 1592.07 28.06 o 7 5 1 1100.39 1112.20 20.12 o 9 5 1 1290.35 1286.47 22.96 o 11 5 1 92.70 121.01 4.06 o 13 5 1 594.73 558.83 12.73 o 15 5 1 396.49 419.72 10.14 o 17 5 1 916.66 894.82 23.46 o 19 5 1 979.85 985.02 25.56 o 21 5 1 464.07 459.15 13.39 o 23 5 1 133.48 139.89 6.24 o 25 5 1 1.97 5.82 3.51 o 27 5 1 911.18 883.75 23.31 o 29 5 1 269.54 269.93 9.22 o 31 5 1 409.28 400.57 12.18 o 33 5 1 654.23 645.59 17.84 o 35 5 1 117.21 110.07 5.99 o 37 5 1 98.54 95.47 5.90 o 39 5 1 308.96 298.29 10.01 o -24 6 1 752.65 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