#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:16:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181156 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/35/2223509.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_2223509_Fobs loop_ _publ_author_name 'Cao, Guo-Biao' _publ_section_title ; (E)-4-Chloro-N'-(5-hydroxy-2-nitrobenzylidene)benzohydrazide ; _journal_coeditor_code OM2273 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2415 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.820 _cell_angle_beta 106.056 _cell_angle_gamma 109.014 _cell_length_a 7.5386 _cell_length_b 8.1677 _cell_length_c 12.3435 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file om2273Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.42 _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' 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 1 0 0 273.24 266.89 3.67 o 2 0 0 47.86 56.16 0.78 o 3 0 0 109.88 107.19 1.17 o 4 0 0 7.27 4.79 0.26 o 5 0 0 52.22 50.38 1.13 o 6 0 0 44.83 41.01 1.63 o 7 0 0 71.09 62.03 2.45 o 8 0 0 40.35 38.16 2.04 o -8 1 0 0.40 0.82 0.61 o -7 1 0 1.16 1.02 0.41 o -6 1 0 97.33 93.04 2.65 o -5 1 0 430.26 442.14 3.84 o -4 1 0 17.24 31.21 0.62 o -3 1 0 454.54 479.50 4.62 o -2 1 0 1086.73 1061.17 24.28 o 1 1 0 3768.95 3442.43 30.65 o 2 1 0 14.10 13.47 0.43 o 3 1 0 1200.07 1258.88 11.33 o 4 1 0 91.19 103.75 1.65 o 5 1 0 16.31 17.38 1.53 o 6 1 0 26.20 25.30 1.43 o 7 1 0 0.49 2.04 0.61 o 8 1 0 0.22 0.00 0.61 o -9 2 0 15.80 16.12 1.43 o -8 2 0 47.85 50.19 2.24 o -7 2 0 123.04 125.89 3.47 o -6 2 0 9.51 10.10 0.58 o -5 2 0 217.43 219.17 2.67 o -4 2 0 267.20 261.71 2.96 o -3 2 0 32.54 33.10 0.82 o -2 2 0 744.15 725.06 6.71 o -1 2 0 415.10 401.15 5.31 o 0 2 0 300.55 301.58 4.28 o 1 2 0 1849.67 1841.61 31.52 o 2 2 0 224.13 229.88 5.31 o 3 2 0 381.74 393.53 4.18 o 4 2 0 78.35 80.06 1.51 o 5 2 0 11.17 10.94 0.58 o 6 2 0 0.72 0.82 0.61 o 7 2 0 4.43 6.53 1.02 o -9 3 0 51.45 61.01 2.65 o -8 3 0 0.45 0.20 0.41 o -7 3 0 27.82 24.81 1.01 o -6 3 0 103.07 108.55 2.65 o -5 3 0 38.99 37.41 0.93 o -4 3 0 30.65 31.70 0.82 o -3 3 0 0.30 2.65 0.29 o -2 3 0 90.77 93.86 1.84 o -1 3 0 1643.04 1609.70 20.20 o 0 3 0 1591.29 1502.98 18.98 o 1 3 0 41.06 47.69 0.93 o 2 3 0 35.67 35.30 0.87 o 3 3 0 112.60 114.99 1.88 o 4 3 0 15.07 12.76 0.72 o 5 3 0 6.22 5.90 0.71 o 6 3 0 40.84 41.62 1.84 o 7 3 0 0.01 0.82 0.61 o -9 4 0 15.64 13.87 1.43 o -8 4 0 8.77 10.39 0.92 o -7 4 0 3.46 2.24 0.61 o -6 4 0 3165.02 3103.09 39.58 o -5 4 0 17.47 14.90 0.64 o -4 4 0 8.83 9.11 0.49 o -3 4 0 13.50 20.93 0.64 o -2 4 0 14.18 13.47 0.82 o -1 4 0 110.87 111.61 2.24 o 0 4 0 68.72 71.82 1.84 o 1 4 0 1408.39 1507.16 16.53 o 2 4 0 104.63 108.40 1.80 o 3 4 0 155.58 155.84 2.38 o 4 4 0 108.97 108.47 2.02 o 5 4 0 64.82 65.54 1.65 o 6 4 0 10.78 12.04 1.22 o -9 5 0 81.64 87.13 3.26 o -8 5 0 78.43 77.94 2.65 o -7 5 0 45.20 46.32 2.04 o -6 5 0 6.52 6.94 1.02 o -5 5 0 374.69 362.17 4.24 o -4 5 0 22.81 21.19 0.78 o -3 5 0 593.92 664.96 5.27 o -2 5 0 260.09 274.64 4.49 o -1 5 0 173.87 184.25 3.47 o 0 5 0 137.08 126.91 2.86 o 1 5 0 38.07 34.48 1.43 o 2 5 0 2.78 3.48 0.43 o 3 5 0 4.87 4.90 0.58 o 4 5 0 443.08 460.77 5.55 o 5 5 0 6.86 6.03 0.72 o 6 5 0 0.06 -0.82 0.61 o -8 6 0 0.35 0.41 0.61 o -7 6 0 3.06 3.26 0.82 o -6 6 0 16.17 14.08 1.22 o -5 6 0 139.26 139.34 2.29 o -4 6 0 0.73 0.46 0.17 o -3 6 0 25.50 29.41 0.93 o -2 6 0 95.31 98.15 1.80 o -1 6 0 27.10 26.93 1.43 o 0 6 0 2.75 1.84 0.61 o 1 6 0 3.70 4.49 0.82 o 2 6 0 4.80 5.51 0.82 o 3 6 0 8.13 7.40 0.72 o 4 6 0 5.67 5.19 1.43 o 5 6 0 4.47 4.19 1.22 o -8 7 0 4.92 6.53 1.02 o -7 7 0 43.35 41.62 2.04 o -6 7 0 68.31 62.85 2.45 o -5 7 0 31.39 29.23 1.43 o -4 7 0 4.96 4.65 0.81 o -3 7 0 1.37 2.59 0.43 o -2 7 0 0.00 -0.49 0.41 o -1 7 0 8.08 7.46 0.58 o 0 7 0 42.06 39.58 1.84 o 1 7 0 0.57 0.61 0.61 o 2 7 0 8.62 10.20 1.02 o 3 7 0 94.43 93.45 3.06 o 4 7 0 4.07 4.28 1.02 o -8 8 0 1.67 1.43 0.82 o -7 8 0 0.46 0.82 0.61 o -6 8 0 0.65 -0.20 0.61 o -5 8 0 255.92 259.80 3.81 o -4 8 0 23.84 25.27 0.81 o -3 8 0 46.67 46.13 1.36 o -2 8 0 182.48 179.93 3.37 o -1 8 0 20.09 18.98 1.43 o 0 8 0 2.32 3.88 0.82 o 1 8 0 1.80 2.24 0.82 o 2 8 0 5.42 5.10 1.02 o 3 8 0 17.91 17.55 1.63 o -7 9 0 35.48 36.32 2.24 o -6 9 0 0.07 0.00 0.61 o -5 9 0 17.98 19.00 0.81 o -4 9 0 0.34 0.50 0.30 o -3 9 0 1.68 2.04 0.58 o -2 9 0 302.25 313.70 4.40 o -1 9 0 36.02 36.73 2.04 o 0 9 0 0.11 0.61 0.61 o 1 9 0 0.86 0.82 0.82 o -5 10 0 5.59 8.16 1.22 o -4 10 0 9.56 10.26 0.69 o -3 10 0 4.39 3.78 0.72 o -2 10 0 4.36 4.69 1.02 o -1 10 0 11.43 10.20 1.22 o 1 -10 1 19.79 20.20 1.63 o 2 -10 1 19.27 24.49 1.63 o 3 -10 1 1.63 1.94 0.58 o 4 -10 1 3.48 4.86 0.54 o 5 -10 1 0.27 0.00 0.82 o -1 -9 1 0.46 0.20 0.61 o 0 -9 1 2.20 2.65 0.82 o 1 -9 1 23.36 21.22 1.63 o 2 -9 1 12.04 10.00 0.87 o 3 -9 1 2.07 2.45 0.58 o 4 -9 1 2.32 1.88 0.42 o 5 -9 1 12.21 12.65 1.43 o 6 -9 1 8.88 6.53 1.22 o -3 -8 1 1.75 1.43 0.82 o -2 -8 1 1.13 0.61 0.61 o -1 -8 1 2.70 1.63 0.82 o 0 -8 1 16.18 17.55 1.43 o 1 -8 1 103.00 107.73 3.06 o 2 -8 1 0.37 0.10 1.33 o 3 -8 1 4.22 4.70 0.58 o 4 -8 1 16.29 13.23 0.59 o 5 -8 1 161.61 147.32 4.08 o 6 -8 1 0.79 -0.20 0.61 o 7 -8 1 0.42 1.84 0.82 o -4 -7 1 22.72 23.67 1.63 o -3 -7 1 0.59 0.61 0.61 o -2 -7 1 18.72 18.16 1.43 o -1 -7 1 4.71 5.10 0.82 o 0 -7 1 234.19 245.26 4.90 o 1 -7 1 32.39 34.25 1.07 o 2 -7 1 3.47 2.79 0.43 o 3 -7 1 0.57 0.24 0.34 o 4 -7 1 8.25 10.95 0.54 o 5 -7 1 16.11 14.49 1.22 o 6 -7 1 0.56 0.00 0.61 o 7 -7 1 2.83 3.47 0.82 o 8 -7 1 1.31 2.45 0.82 o -5 -6 1 19.96 17.46 1.43 o -4 -6 1 59.46 61.76 1.73 o -3 -6 1 7.91 8.16 1.02 o -2 -6 1 0.93 1.43 0.61 o -1 -6 1 8.39 10.61 1.02 o 0 -6 1 107.12 104.90 2.24 o 1 -6 1 115.83 111.42 1.88 o 2 -6 1 211.35 215.32 2.96 o 3 -6 1 27.71 31.93 1.01 o 4 -6 1 52.19 46.28 0.93 o 6 -6 1 12.36 13.67 1.22 o 7 -6 1 4.63 4.49 0.82 o 8 -6 1 4.54 5.10 1.02 o -6 -5 1 0.07 -0.61 0.61 o -5 -5 1 38.38 40.85 1.44 o -4 -5 1 0.97 1.02 0.43 o -3 -5 1 14.27 17.04 0.87 o -2 -5 1 40.40 41.23 1.15 o -1 -5 1 52.57 55.09 1.84 o 0 -5 1 176.25 176.70 3.26 o 1 -5 1 124.09 121.20 1.88 o 2 -5 1 5.58 4.69 0.43 o 3 -5 1 191.72 182.96 2.44 o 4 -5 1 1.75 1.78 0.34 o 5 -5 1 21.61 21.22 1.22 o 6 -5 1 32.50 34.69 1.63 o 7 -5 1 0.33 -0.41 0.41 o 8 -5 1 12.23 13.06 1.22 o -6 -4 1 16.56 16.73 1.43 o -5 -4 1 14.28 14.44 0.92 o -4 -4 1 16.54 15.39 1.02 o -3 -4 1 17.98 18.95 0.82 o -2 -4 1 119.35 120.09 1.88 o -1 -4 1 910.00 906.58 16.43 o 0 -4 1 6.79 5.96 0.71 o 1 -4 1 33.29 36.58 1.43 o 2 -4 1 680.50 729.36 7.07 o 3 -4 1 2.45 4.21 0.26 o 4 -4 1 68.56 70.94 1.27 o 5 -4 1 8.19 8.57 0.82 o 6 -4 1 321.11 311.98 5.71 o 7 -4 1 0.39 0.20 0.61 o 8 -4 1 33.82 33.47 1.30 o 9 -4 1 170.07 181.80 4.90 o -7 -3 1 3.63 4.90 0.82 o -6 -3 1 132.67 137.84 2.60 o -5 -3 1 9.89 10.24 0.72 o -4 -3 1 4.15 4.29 0.43 o -3 -3 1 21.03 22.90 1.02 o -2 -3 1 38.63 31.12 0.87 o -1 -3 1 15.07 10.61 0.43 o 0 -3 1 0.04 0.41 0.20 o 1 -3 1 0.02 2.12 0.41 o 2 -3 1 1.67 0.93 0.14 o 3 -3 1 485.54 508.25 4.96 o 4 -3 1 346.25 326.85 3.52 o 5 -3 1 418.90 374.62 6.12 o 6 -3 1 6.98 7.35 0.82 o 7 -3 1 137.56 130.93 2.38 o 8 -3 1 3.48 3.88 0.82 o 9 -3 1 74.55 89.78 3.47 o -8 -2 1 0.57 0.00 0.61 o -7 -2 1 39.82 40.40 2.04 o -6 -2 1 21.56 21.22 0.93 o -5 -2 1 127.71 133.62 3.37 o -4 -2 1 112.66 118.14 1.88 o -3 -2 1 642.60 640.47 11.73 o -2 -2 1 5.62 5.31 0.29 o -1 -2 1 502.17 537.01 5.04 o 0 -2 1 861.95 919.01 11.63 o 1 -2 1 74.06 58.36 0.87 o 2 -2 1 557.29 602.52 4.37 o 3 -2 1 204.59 204.81 2.29 o 4 -2 1 636.25 665.12 6.41 o 5 -2 1 723.21 706.19 10.00 o 6 -2 1 15.93 13.90 1.33 o 7 -2 1 23.83 23.87 1.43 o 8 -2 1 15.56 18.57 1.43 o -8 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