#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/20/2232062.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_2232062_Fobs loop_ _publ_author_name 'Mao, Fu-Lin' 'Li, Wen-Sheng' 'Zhou, Xiao-Ping' _publ_section_title ; 4-Dimethylamino-N'-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide ; _journal_coeditor_code SU2309 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2547 _journal_volume 67 _journal_year 2011 _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 94.320 _cell_angle_gamma 90.000 _cell_length_a 20.3871 _cell_length_b 9.0000 _cell_length_c 9.8355 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file su2309Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.81 _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 3 0 0 68.31 132.85 22.41 o 4 0 0 20047.29 21524.86 242.96 o 5 0 0 57797.16 57609.35 763.97 o 6 0 0 128971.19 121721.71 1163.68 o 7 0 0 72326.37 71711.03 727.99 o 8 0 0 28890.10 28582.58 348.61 o 9 0 0 8977.12 8565.55 159.71 o 10 0 0 14479.21 18360.90 269.09 o 11 0 0 4561.00 4439.75 127.88 o 12 0 0 13904.28 13472.69 232.96 o 13 0 0 18305.30 18730.82 295.40 o 14 0 0 8464.03 8608.61 281.46 o 15 0 0 6104.59 5752.45 158.89 o 16 0 0 0.54 0.02 35.79 o 17 0 0 508.23 655.95 72.02 o 18 0 0 2146.42 2236.98 111.32 o 19 0 0 2256.59 2509.89 122.02 o 20 0 0 1409.06 1633.40 156.88 o 21 0 0 647.36 970.29 131.83 o 22 0 0 0.62 6.59 64.60 o 23 0 0 15.74 64.60 72.51 o 1 1 0 1372.96 1422.94 48.12 o 2 1 0 293.20 344.58 19.77 o 3 1 0 159.26 172.41 10.70 o 4 1 0 325.49 306.22 19.41 o 5 1 0 2226.35 2305.58 49.54 o 6 1 0 21578.27 21910.89 186.95 o 7 1 0 7654.20 7664.06 148.99 o 8 1 0 5092.04 4857.86 89.05 o 9 1 0 183.72 321.57 25.20 o 10 1 0 1116.91 1067.62 41.70 o 11 1 0 4611.52 4969.77 89.49 o 12 1 0 11690.96 11580.73 150.70 o 13 1 0 10256.09 10252.10 144.83 o 14 1 0 7717.75 7683.91 127.25 o 15 1 0 2373.83 2306.71 72.93 o 16 1 0 47.02 84.34 29.33 o 17 1 0 846.99 991.03 78.21 o 18 1 0 3188.96 3314.55 110.59 o 19 1 0 6462.53 6651.37 235.95 o 20 1 0 2224.25 2411.98 101.38 o 21 1 0 1580.67 1651.13 113.38 o 22 1 0 35.43 116.01 71.19 o 23 1 0 117.80 60.64 72.51 o 24 1 0 554.53 461.41 114.69 o 25 1 0 751.64 804.18 135.79 o 0 2 0 90999.72 85190.54 806.97 o 1 2 0 17656.16 17345.02 140.38 o 2 2 0 28076.81 27465.92 315.08 o 3 2 0 2011.66 1898.06 46.24 o 4 2 0 8158.07 8602.58 92.71 o 5 2 0 17901.32 17944.99 158.84 o 6 2 0 37761.14 37768.99 330.71 o 7 2 0 33064.45 32172.60 264.04 o 8 2 0 15986.96 15586.51 186.30 o 9 2 0 2592.70 2686.05 59.32 o 10 2 0 2755.22 3112.38 67.22 o 11 2 0 2588.37 2521.93 63.58 o 12 2 0 11571.74 11515.88 150.43 o 13 2 0 8361.04 8256.05 128.61 o 14 2 0 4647.03 4674.76 98.52 o 15 2 0 820.84 901.45 57.09 o 16 2 0 149.39 74.17 35.28 o 17 2 0 692.57 730.99 75.67 o 18 2 0 335.51 366.63 52.23 o 19 2 0 636.75 728.11 89.26 o 20 2 0 682.80 699.96 88.01 o 21 2 0 90.21 47.86 56.09 o 22 2 0 33.35 -12.84 58.67 o 23 2 0 0.37 -48.78 58.01 o 24 2 0 28.00 2.64 67.23 o 25 2 0 42.71 -18.46 69.87 o 1 3 0 259.21 253.83 19.03 o 2 3 0 4252.50 4591.22 63.35 o 3 3 0 582.81 574.77 23.34 o 4 3 0 560.08 570.14 24.48 o 5 3 0 56.14 52.43 12.64 o 6 3 0 3579.94 3813.89 79.35 o 7 3 0 2697.50 2850.59 57.78 o 8 3 0 1814.57 1738.24 47.87 o 9 3 0 820.74 758.28 35.73 o 10 3 0 46.17 35.84 16.37 o 11 3 0 478.21 539.66 61.10 o 12 3 0 2804.86 2753.79 70.32 o 13 3 0 3098.79 3140.47 78.17 o 14 3 0 1207.94 1165.76 66.99 o 15 3 0 1218.27 955.63 128.30 o 16 3 0 265.04 287.30 65.59 o 17 3 0 424.80 515.18 125.24 o 18 3 0 318.19 418.83 75.70 o 19 3 0 975.25 942.29 99.42 o 20 3 0 776.07 825.48 166.11 o 21 3 0 270.90 250.72 74.63 o 22 3 0 0.20 -58.39 49.86 o 23 3 0 97.07 8.36 129.85 o 24 3 0 80.91 -3.95 75.14 o 25 3 0 219.03 329.58 109.42 o 0 4 0 2677.99 2468.89 72.52 o 1 4 0 811.65 812.21 31.59 o 2 4 0 568.16 565.56 28.36 o 3 4 0 1029.81 941.39 33.93 o 4 4 0 435.93 441.68 26.35 o 5 4 0 101.20 132.40 24.73 o 6 4 0 2874.58 2949.54 66.16 o 7 4 0 1467.35 1465.43 45.59 o 8 4 0 58.23 76.40 18.54 o 9 4 0 970.15 948.54 48.71 o 10 4 0 1038.86 1003.44 43.78 o 11 4 0 937.38 867.16 42.31 o 12 4 0 937.62 955.70 47.30 o 13 4 0 13.27 -8.44 41.68 o 14 4 0 452.67 456.71 71.53 o 15 4 0 14.26 33.81 45.21 o 16 4 0 1177.05 879.86 229.39 o 17 4 0 1064.62 1047.44 105.75 o 18 4 0 34.16 -19.58 112.72 o 19 4 0 106.01 -7.67 53.42 o 20 4 0 68.46 20.05 58.89 o 21 4 0 225.96 212.01 76.34 o 22 4 0 77.30 -2.98 55.45 o 23 4 0 168.27 18.21 110.08 o 24 4 0 3.31 -85.48 56.98 o 1 5 0 1021.63 1057.31 38.80 o 2 5 0 1036.41 1071.95 48.14 o 3 5 0 4803.52 5071.82 83.63 o 4 5 0 85.22 75.69 17.69 o 5 5 0 751.92 685.12 52.07 o 6 5 0 175.90 223.35 24.20 o 7 5 0 3.70 -2.63 19.40 o 8 5 0 4.90 -13.47 20.27 o 9 5 0 528.57 516.51 48.71 o 10 5 0 378.32 357.18 43.15 o 11 5 0 35.45 20.42 41.04 o 12 5 0 97.14 120.29 53.30 o 13 5 0 428.30 394.53 70.96 o 14 5 0 637.51 664.40 85.84 o 15 5 0 6.94 12.45 76.46 o 16 5 0 3.82 42.19 92.94 o 17 5 0 19.62 -4.22 52.65 o 18 5 0 166.35 40.28 57.65 o 19 5 0 93.58 108.26 117.33 o 20 5 0 9.47 -54.09 56.46 o 21 5 0 33.58 76.79 67.96 o 22 5 0 47.25 -33.41 61.87 o 23 5 0 37.92 -10.24 65.26 o 0 6 0 3913.21 3757.37 199.73 o 1 6 0 3847.01 3784.66 79.33 o 2 6 0 2379.13 2264.47 61.59 o 3 6 0 588.08 693.16 39.59 o 4 6 0 150.94 144.07 29.28 o 5 6 0 1622.43 1593.79 54.03 o 6 6 0 2490.90 2376.48 65.07 o 7 6 0 3706.73 3553.94 101.83 o 8 6 0 4094.30 4175.76 112.22 o 9 6 0 2924.92 3241.93 101.10 o 10 6 0 70.17 142.57 52.10 o 11 6 0 412.74 373.15 103.49 o 12 6 0 2316.95 2246.91 124.78 o 13 6 0 226.27 211.33 62.99 o 14 6 0 1801.68 1814.41 203.02 o 15 6 0 693.10 697.61 94.39 o 16 6 0 643.31 477.66 84.18 o 17 6 0 6.46 -31.98 51.95 o 18 6 0 71.99 4.15 58.29 o 19 6 0 281.78 228.50 78.52 o 20 6 0 122.22 76.51 68.72 o 21 6 0 174.46 187.67 77.12 o 22 6 0 45.30 -87.00 58.00 o 1 7 0 24.40 -1.64 19.15 o 2 7 0 2.45 -14.44 19.63 o 3 7 0 1208.06 1265.57 53.33 o 4 7 0 708.42 782.81 46.54 o 5 7 0 521.54 489.79 79.07 o 6 7 0 186.73 240.89 40.08 o 7 7 0 427.67 475.51 57.70 o 8 7 0 0.89 -33.69 37.68 o 9 7 0 83.29 89.86 49.24 o 10 7 0 284.14 265.13 66.58 o 11 7 0 746.08 797.65 91.15 o 12 7 0 402.04 262.30 66.72 o 13 7 0 57.20 74.29 52.70 o 14 7 0 133.06 191.02 68.72 o 15 7 0 33.12 -7.58 55.71 o 16 7 0 29.44 89.28 61.20 o 17 7 0 72.31 -30.15 78.44 o 18 7 0 40.55 128.20 69.47 o 19 7 0 144.12 149.95 68.99 o 20 7 0 207.45 115.11 81.08 o 0 8 0 2662.30 2464.01 106.80 o 1 8 0 1742.15 1698.06 73.28 o 2 8 0 1860.74 1970.97 84.17 o 3 8 0 75.04 124.34 38.43 o 4 8 0 170.01 207.12 42.14 o 5 8 0 1367.70 1215.35 87.35 o 6 8 0 1885.42 1915.21 110.80 o 7 8 0 1625.73 1774.93 111.12 o 8 8 0 1211.99 960.20 94.39 o 9 8 0 375.64 464.23 77.49 o 10 8 0 135.75 253.53 66.16 o 11 8 0 2.98 -2.14 83.71 o 12 8 0 1088.33 926.94 174.02 o 13 8 0 736.22 671.65 95.27 o 14 8 0 738.89 734.30 119.97 o 15 8 0 449.41 521.43 93.44 o 16 8 0 113.09 209.47 73.05 o 17 8 0 4.72 30.54 55.30 o 18 8 0 21.24 -12.63 55.57 o 1 9 0 27.83 84.37 45.68 o 2 9 0 0.59 25.22 31.30 o 3 9 0 66.32 117.97 37.81 o 4 9 0 63.31 52.59 35.61 o 5 9 0 84.90 67.53 47.81 o 6 9 0 57.21 33.98 44.14 o 7 9 0 31.77 20.99 61.96 o 8 9 0 19.52 -15.42 43.34 o 9 9 0 6.08 -6.06 48.26 o 10 9 0 3.34 24.85 50.31 o 11 9 0 135.32 145.89 62.87 o 12 9 0 119.58 97.08 84.37 o 13 9 0 111.97 208.91 71.53 o 14 9 0 150.37 161.62 75.53 o 15 9 0 38.35 70.95 63.68 o 16 9 0 20.15 47.17 62.68 o 0 10 0 384.66 391.54 98.87 o 1 10 0 407.25 378.38 67.58 o 2 10 0 130.60 139.57 51.25 o 3 10 0 18.07 -15.82 55.37 o 4 10 0 52.43 105.47 84.37 o 5 10 0 443.91 417.08 75.87 o 6 10 0 344.20 375.94 74.52 o 7 10 0 205.89 246.60 68.93 o 8 10 0 193.18 205.29 67.58 o 9 10 0 1.05 11.23 66.58 o 10 10 0 5.29 33.80 57.51 o 11 10 0 72.68 -16.94 69.87 o 12 10 0 184.45 199.23 126.56 o 1 11 0 3.24 123.92 75.14 o 2 11 0 21.96 235.98 88.33 o 3 11 0 5.91 145.02 84.37 o 4 11 0 0.17 133.15 87.01 o 5 11 0 0.06 56.69 79.10 o 6 11 0 27.05 87.01 79.10 o 7 11 0 12.99 146.33 92.28 o -24 1 1 61.77 119.97 81.74 o -23 1 1 140.25 130.51 80.42 o -22 1 1 62.17 30.29 51.44 o -21 1 1 180.75 53.61 54.46 o -20 1 1 133.62 132.30 66.58 o -19 1 1 775.43 718.80 54.35 o -18 1 1 610.80 582.71 49.36 o -17 1 1 346.46 350.82 41.54 o -16 1 1 648.97 563.12 44.83 o -15 1 1 22.63 81.77 26.01 o -14 1 1 70.49 81.41 24.14 o -13 1 1 124.01 75.71 23.51 o -12 1 1 353.94 380.99 49.66 o -11 1 1 68.28 27.06 17.61 o -10 1 1 2799.15 2793.91 63.41 o -9 1 1 1583.75 1706.19 47.14 o -8 1 1 306.97 318.58 27.34 o -7 1 1 289.44 318.24 24.02 o -6 1 1 77.66 90.50 13.20 o -5 1 1 202.20 182.03 19.03 o -4 1 1 2369.93 2394.95 49.53 o -3 1 1 9359.34 9724.40 110.13 o -2 1 1 4584.83 4804.75 76.19 o -1 1 1 264.17 330.58 14.93 o 0 1 1 2.96 10.28 7.91 o 1 1 1 11868.56 12057.25 197.91 o 2 1 1 3.99 49.46 9.84 o 3 1 1 1223.44 1295.62 34.58 o 4 1 1 700.03 785.70 32.15 o 5 1 1 460.45 498.93 22.08 o 6 1 1 827.60 901.29 29.57 o 7 1 1 328.71 385.50 24.29 o 8 1 1 72.04 116.99 18.49 o 9 1 1 6058.22 6543.08 97.04 o 10 1 1 673.73 713.51 61.46 o 11 1 1 6.21 23.35 17.74 o 12 1 1 664.86 739.72 43.45 o 13 1 1 815.66 962.06 50.19 o 14 1 1 905.97 981.09 52.49 o 15 1 1 1311.97 1308.86 60.00 o 16 1 1 447.56 412.47 51.91 o 17 1 1 62.85 88.53 38.82 o 18 1 1 46.41 18.29 47.27 o 19 1 1 0.69 11.58 54.71 o 20 1 1 234.54 238.71 65.92 o 21 1 1 635.27 596.12 84.37 o 22 1 1 299.29 389.15 71.70 o 23 1 1 82.05 114.66 60.08 o 24 1 1 46.68 67.23 77.78 o 25 1 1 1.05 92.28 87.01 o -25 2 1 138.30 42.19 76.46 o -24 2 1 67.99 68.01 68.55 o -23 2 1 88.86 158.57 68.65 o -22 2 1 5.13 -25.40 52.07 o -21 2 1 11.75 -65.47 43.65 o -20 2 1 619.61 506.24 80.13 o -19 2 1 1453.49 1505.35 107.97 o -18 2 1 896.22 723.70 82.71 o -17 2 1 1765.84 1842.92 84.19 o -16 2 1 538.89 790.92 90.55 o -15 2 1 17.49 39.26 30.72 o -14 2 1 2215.01 1998.45 64.67 o -13 2 1 3696.13 3541.53 80.75 o -12 2 1 4384.45 4238.89 120.40 o -11 2 1 18580.15 18290.69 193.31 o -10 2 1 5880.61 6146.10 109.32 o -9 2 1 2021.22 2089.98 52.04 o -8 2 1 345.93 345.29 23.79 o -7 2 1 8583.29 8005.09 96.55 o -6 2 1 17465.18 16936.78 154.77 o -5 2 1 45205.77 44871.75 331.87 o -4 2 1 19828.26 19853.60 205.62 o -3 2 1 22028.68 22416.53 219.20 o -2 2 1 30301.66 31619.34 284.48 o -1 2 1 49920.70 49988.13 352.61 o 0 2 1 25358.51 25453.06 195.61 o 1 2 1 33059.88 33880.07 252.06 o 2 2 1 40824.84 40155.10 338.70 o 3 2 1 38336.43 37992.45 283.69 o 4 2 1 4075.69 4064.76 57.03 o 5 2 1 733.33 838.99 27.02 o 6 2 1 3087.09 3289.18 55.60 o 7 2 1 17848.34 18237.27 209.17 o 8 2 1 25923.04 25928.78 231.57 o 9 2 1 8404.55 7921.68 107.79 o 10 2 1 6404.81 6226.63 98.29 o 11 2 1 1991.47 1964.73 57.50 o 12 2 1 129.96 217.92 49.66 o 13 2 1 2202.98 2394.03 107.51 o 14 2 1 2858.06 2990.06 105.00 o 15 2 1 4315.61 4271.15 120.99 o 16 2 1 3980.16 3925.30 118.97 o 17 2 1 981.81 922.60 107.77 o 18 2 1 39.04 43.90 46.70 o 19 2 1 83.36 68.85 50.72 o 20 2 1 896.35 1069.16 83.87 o 21 2 1 210.77 212.25 83.05 o 22 2 1 358.06 353.31 97.56 o 23 2 1 125.05 98.87 76.46 o 24 2 1 50.05 -10.55 71.19 o 25 2 1 0.22 56.69 75.14 o -25 3 1 572.42 613.05 104.79 o -24 3 1 598.23 524.82 103.49 o -23 3 1 850.40 834.31 109.58 o -22 3 1 62.84 -15.94 54.08 o -21 3 1 8.64 -17.16 54.71 o -20 3 1 349.53 412.80 79.73 o -19 3 1 1904.22 1955.69 122.36 o -18 3 1 2178.09 2484.60 132.49 o -17 3 1 3030.42 2977.38 351.99 o -16 3 1 2496.08 2325.46 164.67 o -15 3 1 274.72 282.59 44.84 o -14 3 1 92.83 43.84 32.39 o -13 3 1 3656.83 3588.87 81.81 o -12 3 1 4520.06 4602.66 103.53 o -11 3 1 3733.69 3678.03 76.91 o -10 3 1 2262.26 2117.23 55.68 o -9 3 1 786.37 661.20 32.41 o -8 3 1 969.92 971.56 49.47 o -7 3 1 1200.53 1160.58 35.45 o -6 3 1 2996.93 3004.71 54.04 o -5 3 1 4.72 15.74 14.43 o -4 3 1 2124.60 2169.41 45.67 o -3 3 1 602.20 720.53 30.06 o -2 3 1 5092.81 4960.64 65.70 o -1 3 1 483.88 516.85 22.60 o 0 3 1 1376.89 1520.08 35.93 o 1 3 1 2561.38 2654.31 48.05 o 2 3 1 37.46 36.23 14.49 o 3 3 1 774.09 812.45 31.42 o 4 3 1 203.84 219.69 18.21 o 5 3 1 1.50 6.33 9.47 o 6 3 1 3251.36 3169.81 58.77 o 7 3 1 12529.77 13210.44 152.80 o 8 3 1 2355.21 2167.06 53.04 o 9 3 1 4534.25 4419.30 100.42 o 10 3 1 890.69 835.32 60.70 o 11 3 1 29.64 25.42 17.45 o 12 3 1 585.73 555.81 70.04 o 13 3 1 3347.10 3400.64 102.73 o 14 3 1 6896.67 7026.93 152.97 o 15 3 1 3710.83 3584.64 112.57 o 16 3 1 2334.89 2218.30 93.99 o 17 3 1 123.35 104.67 40.97 o 18 3 1 203.79 206.40 48.92 o 19 3 1 1049.58 817.66 114.69 o 20 3 1 1196.35 1216.16 115.59 o 21 3 1 1336.43 1096.41 119.97 o 22 3 1 840.43 678.94 125.24 o 23 3 1 332.85 322.99 104.15 o 24 3 1 3.61 -19.77 67.23 o -24 4 1 13.16 -138.36 190.50 o -23 4 1 103.78 113.38 74.29 o -22 4 1 82.43 92.68 67.55 o -21 4 1 3.07 -64.24 52.67 o -20 4 1 454.98 421.81 83.62 o -19 4 1 756.24 679.84 91.89 o -18 4 1 1477.73 1484.98 156.22 o -17 4 1 1859.69 1789.34 117.19 o -16 4 1 1017.55 797.73 119.97 o -15 4 1 0.41 25.63 94.26 o -14 4 1 2.19 -67.62 112.72 o -13 4 1 5310.23 5341.03 132.99 o -12 4 1 9409.69 9464.12 175.33 o -11 4 1 16209.51 15870.14 510.80 o -10 4 1 8878.13 8690.23 157.82 o -9 4 1 2396.94 2303.46 74.21 o -8 4 1 124.50 142.92 26.26 o -7 4 1 8054.02 8037.07 139.29 o -6 4 1 20373.43 19990.00 188.87 o -5 4 1 51686.35 49485.87 379.93 o -4 4 1 27003.27 26354.87 227.80 o -3 4 1 11641.35 11806.84 127.27 o -2 4 1 2100.78 2053.06 57.85 o -1 4 1 5128.12 5192.93 77.10 o 0 4 1 25836.51 24798.97 215.83 o 1 4 1 40281.45 38340.16 304.69 o 2 4 1 35896.91 34019.96 278.19 o 3 4 1 29751.65 28722.72 279.34 o 4 4 1 6525.68 6614.05 110.80 o 5 4 1 186.60 281.38 48.12 o 6 4 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83.05 o