#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181276 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235418.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_2235418_Fobs loop_ _publ_author_name 'Zhao, Shunsheng' 'Li, Lanlan' 'Liu, Xiangrong' 'Feng, Weixu' 'L\"u, Xingqiang' _publ_section_title ; (E)-N'-(5-Bromo-2-hydroxy-3-methoxybenzylidene)-2-hydroxybenzohydrazide monohydrate ; _journal_coeditor_code FK2062 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2040 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.3822 _cell_length_b 14.1415 _cell_length_c 17.4702 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7514 _cod_data_source_file fk2062Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xb5780_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.22 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 7104.38 7145.57 273.24 o 4 0 0 894.58 803.63 66.19 o 6 0 0 19.77 43.58 29.14 o 8 0 0 2.01 -43.66 59.95 o 1 1 0 3354.56 3473.88 110.34 o 2 1 0 2453.71 2338.79 93.12 o 3 1 0 471.40 463.66 20.17 o 4 1 0 1804.26 1864.55 69.65 o 5 1 0 182.81 183.26 27.53 o 6 1 0 17.48 -1.44 17.88 o 7 1 0 14.95 -20.72 36.02 o 8 1 0 4.41 -1.03 45.17 o 1 2 0 4393.45 4170.45 133.35 o 2 2 0 361.85 392.00 17.57 o 3 2 0 3568.39 3431.52 114.31 o 4 2 0 89.66 107.76 19.78 o 5 2 0 85.89 88.25 39.75 o 6 2 0 567.93 522.84 61.56 o 7 2 0 6.46 22.93 38.93 o 8 2 0 5.56 33.75 47.51 o 1 3 0 20597.81 18040.10 1144.90 o 2 3 0 403.54 395.96 20.55 o 3 3 0 1222.42 1286.69 64.07 o 4 3 0 373.55 387.54 26.61 o 5 3 0 665.44 780.28 63.09 o 6 3 0 352.60 354.84 37.11 o 7 3 0 89.92 106.66 33.09 o 8 3 0 0.67 31.31 46.80 o 0 4 0 366.14 476.50 51.63 o 1 4 0 8780.09 8153.53 260.46 o 2 4 0 444.75 476.03 23.24 o 3 4 0 3062.30 3187.67 111.52 o 4 4 0 3.07 13.26 11.86 o 5 4 0 592.56 576.87 42.33 o 6 4 0 458.46 398.36 39.33 o 7 4 0 51.16 18.70 27.62 o 8 4 0 14.23 68.92 50.92 o 1 5 0 8396.77 7613.98 279.73 o 2 5 0 829.39 738.82 93.04 o 3 5 0 27.74 32.59 9.01 o 4 5 0 1322.13 1387.33 54.52 o 5 5 0 2.25 -7.58 16.68 o 6 5 0 173.86 174.51 29.58 o 7 5 0 7.73 -0.20 26.62 o 8 5 0 3.54 0.04 43.25 o 0 6 0 11961.21 11838.66 459.11 o 1 6 0 352.85 360.10 21.04 o 2 6 0 4922.31 5070.96 176.97 o 3 6 0 358.14 403.02 25.11 o 4 6 0 460.47 438.42 37.67 o 5 6 0 266.35 290.29 28.65 o 6 6 0 72.60 33.29 22.89 o 7 6 0 23.40 36.62 29.64 o 8 6 0 10.08 5.36 46.32 o 1 7 0 16.16 20.38 8.85 o 2 7 0 2181.20 2112.15 82.20 o 3 7 0 50.63 49.00 16.25 o 4 7 0 170.34 189.68 27.92 o 5 7 0 211.01 208.44 23.60 o 6 7 0 77.49 92.49 24.17 o 7 7 0 13.58 18.56 30.53 o 0 8 0 10690.79 11112.39 436.83 o 1 8 0 66.96 56.38 12.86 o 2 8 0 539.52 567.83 38.96 o 3 8 0 1456.69 1509.10 69.47 o 4 8 0 104.12 120.53 25.14 o 5 8 0 241.98 212.31 27.31 o 6 8 0 60.94 59.73 24.02 o 7 8 0 21.46 15.89 30.58 o 1 9 0 2777.56 2732.43 106.47 o 2 9 0 293.62 298.86 32.88 o 3 9 0 314.52 355.11 43.57 o 4 9 0 1402.01 1364.16 94.43 o 5 9 0 15.47 38.24 32.64 o 6 9 0 23.83 23.56 46.44 o 7 9 0 128.38 128.91 60.30 o 0 10 0 270.16 281.07 37.68 o 1 10 0 559.21 621.27 45.66 o 2 10 0 446.89 402.83 38.18 o 3 10 0 981.25 1116.50 106.22 o 4 10 0 62.08 48.04 25.40 o 5 10 0 7.26 28.31 31.97 o 6 10 0 12.57 -3.12 47.82 o 7 10 0 0.25 -25.99 55.10 o 1 11 0 1471.55 1378.29 86.77 o 2 11 0 20.29 1.53 16.16 o 3 11 0 258.09 237.33 35.48 o 4 11 0 57.07 54.18 33.34 o 5 11 0 126.64 104.95 98.42 o 6 11 0 1.26 -38.12 47.82 o 0 12 0 2386.63 2537.27 189.21 o 1 12 0 401.22 378.69 39.71 o 2 12 0 542.48 585.23 51.97 o 3 12 0 248.75 300.92 50.15 o 4 12 0 9.72 12.73 32.06 o 5 12 0 211.18 213.49 49.32 o 6 12 0 92.53 97.73 62.03 o 1 13 0 2.44 -19.94 19.94 o 2 13 0 904.50 1056.42 79.27 o 3 13 0 8.93 17.54 31.00 o 4 13 0 263.76 309.11 129.26 o 5 13 0 2.25 -30.14 37.68 o 6 13 0 1.29 -31.88 58.22 o 0 14 0 339.30 283.79 51.46 o 1 14 0 5.04 -21.18 21.18 o 2 14 0 132.98 61.63 74.85 o 3 14 0 96.54 80.57 41.30 o 4 14 0 0.08 15.44 36.76 o 5 14 0 1.79 42.28 64.46 o 1 15 0 78.93 122.23 34.56 o 2 15 0 112.05 108.53 42.57 o 3 15 0 54.53 24.74 59.43 o 4 15 0 136.94 333.37 90.45 o 5 15 0 6.82 -11.44 64.80 o 0 16 0 53.54 59.96 38.76 o 1 16 0 94.34 96.99 33.80 o 2 16 0 3.09 23.39 38.96 o 3 16 0 258.30 390.21 90.45 o 4 16 0 24.65 -9.01 60.99 o 1 17 0 222.24 314.16 54.85 o 2 17 0 15.79 18.02 54.41 o 3 17 0 1.92 -43.32 55.45 o 1 18 0 2.95 -16.98 50.25 o 2 18 0 42.84 72.43 64.46 o 1 0 1 2851.74 2830.17 109.79 o 2 0 1 6278.93 4878.13 1026.76 o 3 0 1 1608.77 1550.67 48.00 o 4 0 1 440.86 456.42 28.50 o 5 0 1 3.57 -3.35 14.63 o 6 0 1 3.00 -2.39 18.27 o 7 0 1 65.84 73.49 31.43 o 8 0 1 1.67 -19.81 45.07 o -8 1 1 18.79 41.32 49.05 o -7 1 1 26.84 59.02 30.14 o -6 1 1 157.11 153.17 33.73 o -5 1 1 6.61 2.59 14.60 o -4 1 1 84.98 74.94 11.01 o -3 1 1 2173.34 2118.71 65.40 o -2 1 1 1538.31 1604.63 63.07 o -1 1 1 111.29 115.50 11.05 o 0 1 1 4219.87 -1.23 1.23 o 1 1 1 103.12 90.33 7.73 o 2 1 1 2040.20 2024.28 62.08 o 3 1 1 1686.54 1742.39 78.04 o 4 1 1 68.51 107.57 18.88 o 5 1 1 24.68 10.57 16.30 o 6 1 1 203.10 212.64 29.71 o 7 1 1 27.90 24.03 28.54 o 8 1 1 18.92 21.81 44.64 o -8 2 1 21.59 43.78 47.95 o -7 2 1 100.60 75.40 32.96 o -6 2 1 78.95 59.96 23.19 o -5 2 1 588.00 576.53 41.39 o -4 2 1 1055.42 1128.76 43.94 o -3 2 1 51.34 55.20 10.16 o -2 2 1 2854.31 2907.50 87.35 o -1 2 1 5151.46 4782.54 137.68 o 0 2 1 5787.69 5781.70 230.70 o 1 2 1 4916.74 4978.85 157.44 o 2 2 1 3129.99 3052.47 100.03 o 3 2 1 59.95 58.89 7.88 o 4 2 1 1167.05 1268.00 91.14 o 5 2 1 534.93 517.49 38.75 o 6 2 1 98.36 103.09 23.59 o 7 2 1 82.91 112.87 33.18 o 8 2 1 23.77 28.23 45.41 o -8 3 1 4.84 -33.80 43.98 o -7 3 1 36.52 51.26 29.67 o -6 3 1 90.72 74.50 24.42 o -5 3 1 441.71 476.17 49.43 o -4 3 1 15.90 22.59 9.92 o -3 3 1 2425.87 2406.28 78.55 o -2 3 1 3337.70 3577.93 107.09 o -1 3 1 3339.19 3127.31 106.50 o 0 3 1 11.94 23.35 6.42 o 1 3 1 3808.18 3372.44 119.85 o 2 3 1 3479.89 3697.20 120.63 o 3 3 1 2602.52 2593.81 75.95 o 4 3 1 18.62 9.47 14.32 o 5 3 1 319.25 340.23 36.28 o 6 3 1 85.07 77.95 27.83 o 7 3 1 36.42 45.75 27.51 o 8 3 1 5.76 0.39 45.89 o -8 4 1 6.62 33.83 46.73 o -7 4 1 12.34 19.23 41.28 o -6 4 1 512.09 495.63 43.63 o -5 4 1 332.59 308.81 44.91 o -4 4 1 283.19 267.24 20.96 o -3 4 1 523.82 528.93 34.50 o -2 4 1 28.54 26.05 7.22 o -1 4 1 8398.15 7057.87 536.77 o 0 4 1 330.48 316.95 17.86 o 1 4 1 6935.49 6582.38 209.92 o 2 4 1 3.87 -0.10 6.60 o 3 4 1 472.27 471.18 26.55 o 4 4 1 246.34 279.88 31.25 o 5 4 1 270.69 256.85 29.70 o 6 4 1 538.51 575.61 52.16 o 7 4 1 11.97 12.24 27.12 o 8 4 1 6.33 -36.71 36.71 o -8 5 1 9.09 42.90 48.10 o -7 5 1 50.78 88.07 45.55 o -6 5 1 284.20 319.90 36.11 o -5 5 1 122.03 147.19 24.83 o -4 5 1 23.40 34.30 12.07 o -3 5 1 474.02 492.08 31.41 o -2 5 1 1025.41 1069.37 47.14 o -1 5 1 3110.52 2963.93 125.03 o 0 5 1 3930.72 3999.90 115.76 o 1 5 1 3064.71 2910.89 80.01 o 2 5 1 753.51 736.52 36.76 o 3 5 1 471.46 488.30 28.99 o 4 5 1 10.35 -2.68 11.68 o 5 5 1 178.72 184.36 26.95 o 6 5 1 207.47 182.61 33.65 o 7 5 1 50.28 51.61 29.43 o 8 5 1 6.33 -9.12 42.45 o -8 6 1 5.57 -16.19 43.29 o -7 6 1 10.99 29.66 39.30 o -6 6 1 195.44 176.55 31.58 o -5 6 1 0.97 -8.64 13.95 o -4 6 1 2087.69 2186.15 80.13 o -3 6 1 28.01 22.96 16.41 o -2 6 1 6029.23 6327.27 213.40 o -1 6 1 1174.24 1208.79 64.47 o 0 6 1 57.43 50.75 11.05 o 1 6 1 1393.03 1416.54 44.12 o 2 6 1 6382.43 6343.06 188.75 o 3 6 1 40.30 49.91 11.80 o 4 6 1 1902.03 2091.79 108.56 o 5 6 1 1.59 5.29 15.69 o 6 6 1 163.17 202.30 36.23 o 7 6 1 8.20 -7.23 27.52 o 8 6 1 4.70 -17.92 41.52 o -7 7 1 0.66 -17.04 37.64 o -6 7 1 207.04 176.97 32.62 o -5 7 1 117.28 103.73 19.92 o -4 7 1 505.82 523.43 37.05 o -3 7 1 522.92 573.77 40.43 o -2 7 1 721.85 710.30 34.06 o -1 7 1 214.18 255.36 20.42 o 0 7 1 3196.08 3049.22 94.71 o 1 7 1 159.65 210.60 15.18 o 2 7 1 852.53 851.93 43.75 o 3 7 1 413.25 434.58 34.92 o 4 7 1 473.85 512.09 50.60 o 5 7 1 114.30 95.58 21.92 o 6 7 1 231.77 258.16 38.79 o 7 7 1 0.86 0.64 29.07 o -7 8 1 11.87 29.44 43.41 o -6 8 1 6.08 44.02 25.72 o -5 8 1 118.14 114.85 21.29 o -4 8 1 213.72 214.34 26.42 o -3 8 1 175.79 192.36 23.27 o -2 8 1 457.77 434.33 30.65 o -1 8 1 2584.07 2489.42 75.44 o 0 8 1 616.20 626.48 50.77 o 1 8 1 2941.81 2968.08 108.46 o 2 8 1 472.71 455.66 27.98 o 3 8 1 141.26 149.52 26.91 o 4 8 1 101.57 81.58 38.29 o 5 8 1 98.77 89.18 22.10 o 6 8 1 8.66 9.98 26.27 o 7 8 1 9.13 11.79 32.07 o -6 9 1 3.42 24.68 25.98 o -5 9 1 172.52 234.65 31.46 o -4 9 1 476.19 519.62 39.84 o -3 9 1 967.88 886.41 62.07 o -2 9 1 208.35 247.08 24.75 o -1 9 1 626.52 628.70 34.18 o 0 9 1 488.04 487.78 32.28 o 1 9 1 788.88 837.96 49.47 o 2 9 1 155.93 136.42 26.59 o 3 9 1 824.13 840.37 90.10 o 4 9 1 467.21 540.26 76.93 o 5 9 1 211.10 233.92 59.61 o 6 9 1 1.46 -20.10 41.24 o 7 9 1 3.53 6.24 48.86 o -6 10 1 2.43 9.42 36.21 o -5 10 1 418.11 430.09 46.80 o -4 10 1 83.81 61.65 25.16 o -3 10 1 31.68 50.89 23.35 o -2 10 1 531.85 559.35 38.47 o -1 10 1 2546.98 2533.62 80.07 o 0 10 1 52.65 39.78 15.26 o 1 10 1 2664.11 2603.47 125.62 o 2 10 1 472.59 451.87 48.39 o 3 10 1 23.53 24.60 33.96 o 4 10 1 75.22 48.52 41.59 o 5 10 1 355.94 420.70 76.59 o 6 10 1 3.18 3.12 46.44 o 7 10 1 16.36 -7.28 54.06 o -6 11 1 2.75 3.90 32.60 o -5 11 1 38.74 20.10 34.84 o -4 11 1 202.98 160.03 33.74 o -3 11 1 333.01 376.33 51.87 o -2 11 1 1155.73 1146.22 61.53 o -1 11 1 41.42 50.98 15.92 o 0 11 1 1258.21 1344.03 58.77 o 1 11 1 29.24 78.35 28.76 o 2 11 1 1071.29 1015.96 111.07 o 3 11 1 333.77 484.47 76.59 o 4 11 1 174.93 176.04 58.57 o 5 11 1 60.02 50.30 38.32 o 6 11 1 7.04 43.32 53.37 o -6 12 1 45.54 24.60 55.45 o -5 12 1 3.51 -32.45 32.45 o -4 12 1 175.58 167.99 36.29 o -3 12 1 34.96 44.52 26.31 o -2 12 1 678.12 658.65 47.16 o -1 12 1 86.85 99.98 22.18 o 0 12 1 4.74 0.21 16.59 o 1 12 1 34.46 27.82 25.31 o 2 12 1 888.31 931.02 73.75 o 3 12 1 25.20 24.60 43.32 o 4 12 1 162.12 161.01 43.79 o 5 12 1 3.15 -10.13 33.47 o 6 12 1 42.19 56.49 61.68 o -6 13 1 41.14 56.14 69.66 o -5 13 1 7.36 43.56 42.51 o -4 13 1 42.67 56.40 40.40 o -3 13 1 10.44 3.03 25.32 o -2 13 1 199.56 175.19 34.11 o -1 13 1 170.77 163.39 31.48 o 0 13 1 834.51 861.29 69.58 o 1 13 1 171.42 165.86 31.44 o 2 13 1 339.15 349.06 41.33 o 3 13 1 13.70 50.76 36.70 o 4 13 1 34.27 77.02 51.29 o 5 13 1 8.31 -33.33 37.37 o 6 13 1 33.59 23.91 61.34 o -5 14 1 18.48 -16.63 58.22 o -4 14 1 184.94 226.17 55.45 o -3 14 1 4.15 -10.98 39.68 o -2 14 1 65.40 73.77 56.31 o -1 14 1 202.68 249.18 41.08 o 0 14 1 28.64 12.75 20.30 o 1 14 1 223.83 194.03 35.59 o 2 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8323.59 8816.29 244.16 o 3 0 2 1104.62 1309.92 44.14 o 4 0 2 1.11 9.02 8.91 o 5 0 2 1.98 -5.90 14.39 o 6 0 2 615.45 705.46 68.61 o 7 0 2 39.21 79.11 36.54 o 8 0 2 5.21 -22.13 41.03 o -8 1 2 8.25 40.05 49.94 o -7 1 2 99.45 73.19 36.27 o -6 1 2 598.43 712.15 68.19 o -5 1 2 187.18 188.16 24.61 o -4 1 2 3371.40 3493.84 107.10 o -3 1 2 2973.46 3098.20 83.05 o -2 1 2 3227.32 3293.69 86.38 o -1 1 2 3047.66 3002.43 104.50 o 0 1 2 2596.26 2393.92 138.62 o 1 1 2 3112.16 2982.04 85.88 o 2 1 2 3327.82 3392.68 96.45 o 3 1 2 2878.07 3038.13 91.46 o 4 1 2 3703.77 3662.40 130.12 o 5 1 2 196.28 207.86 25.81 o 6 1 2 624.35 622.69 62.38 o 7 1 2 95.35 73.16 30.49 o 8 1 2 8.31 32.12 48.24 o -8 2 2 45.77 -26.44 50.42 o -7 2 2 76.62 48.26 34.24 o -6 2 2 105.68 118.97 39.16 o -5 2 2 934.34 1003.95 53.22 o -4 2 2 293.99 338.76 20.97 o -3 2 2 6608.01 6219.62 357.84 o -2 2 2 315.02 329.03 15.78 o -1 2 2 358.23 371.39 16.52 o 0 2 2 9240.78 9034.50 283.28 o 1 2 2 429.32 443.79 16.46 o 2 2 2 296.88 263.29 21.58 o 3 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