#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:39:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/47/2234762.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_2234762_Fobs loop_ _publ_author_name 'Hou, Jin-Long' _publ_section_title ; 4-Hydroxy-N'-(3-nitrobenzylidene)benzohydrazide ; _journal_coeditor_code QM2061 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1352 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.773 _cell_angle_gamma 90.000 _cell_length_a 8.0181 _cell_length_b 11.1555 _cell_length_c 14.3890 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.8256 _cod_data_source_file qm2061Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xz13a_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.03 _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+1/2, -z+1/2' '-x, -y, -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 6710.18 6459.05 78.61 o 4 0 0 1166.03 1077.79 13.07 o 6 0 0 0.08 -0.67 0.45 o 8 0 0 52.94 52.67 2.20 o 1 1 0 406.27 374.11 12.22 o 2 1 0 7047.80 6633.24 64.86 o 3 1 0 1446.58 1436.97 12.08 o 4 1 0 85.11 71.60 1.00 o 5 1 0 53.60 48.14 1.91 o 6 1 0 3.61 3.86 0.46 o 7 1 0 274.56 255.21 3.20 o 8 1 0 75.73 69.63 1.73 o 9 1 0 0.00 0.12 0.80 o 1 2 0 364.00 356.80 9.55 o 2 2 0 1932.49 1738.36 14.45 o 3 2 0 16.96 20.69 0.77 o 4 2 0 213.30 202.63 2.10 o 5 2 0 39.64 36.47 0.83 o 6 2 0 0.25 -0.39 0.50 o 7 2 0 0.82 0.11 0.48 o 8 2 0 94.00 94.33 1.98 o 9 2 0 25.88 31.56 2.44 o 1 3 0 161.21 148.95 1.49 o 2 3 0 192.17 181.19 1.93 o 3 3 0 289.20 289.92 2.74 o 4 3 0 33.33 35.72 0.75 o 5 3 0 5.39 3.25 0.46 o 6 3 0 4.72 5.41 0.62 o 7 3 0 10.27 12.45 1.45 o 8 3 0 27.68 31.15 1.29 o 9 3 0 4.11 5.73 1.27 o 0 4 0 12.16 22.21 1.11 o 1 4 0 946.09 974.11 8.30 o 2 4 0 1.17 2.20 0.44 o 3 4 0 1483.31 1525.26 12.88 o 4 4 0 113.38 132.74 1.60 o 5 4 0 3.99 3.98 0.51 o 6 4 0 0.68 -0.17 0.59 o 7 4 0 23.77 19.75 1.04 o 8 4 0 35.47 39.91 1.38 o 9 4 0 2.00 3.16 0.72 o 1 5 0 206.26 203.36 2.08 o 2 5 0 1057.21 1173.82 11.13 o 3 5 0 2.50 2.66 0.40 o 4 5 0 126.46 149.33 2.58 o 5 5 0 113.92 120.21 3.48 o 6 5 0 287.54 288.08 3.92 o 7 5 0 56.26 57.17 1.59 o 8 5 0 8.54 7.35 0.90 o 9 5 0 10.79 11.53 1.33 o 0 6 0 0.46 -0.69 0.46 o 1 6 0 1029.48 1146.66 9.82 o 2 6 0 189.55 193.77 2.39 o 3 6 0 0.52 -0.10 0.51 o 4 6 0 0.20 0.37 0.63 o 5 6 0 3.37 3.52 0.75 o 6 6 0 0.00 -0.11 1.36 o 7 6 0 3.73 5.30 0.81 o 8 6 0 25.04 25.44 1.29 o 1 7 0 142.15 131.33 1.90 o 2 7 0 5.06 6.02 0.81 o 3 7 0 14.04 19.79 0.85 o 4 7 0 66.75 68.68 2.15 o 5 7 0 37.03 36.06 1.64 o 6 7 0 9.67 10.69 0.94 o 7 7 0 0.01 0.59 0.76 o 8 7 0 32.20 34.46 1.46 o 0 8 0 446.40 433.32 7.66 o 1 8 0 9.10 10.48 0.91 o 2 8 0 65.64 64.66 1.50 o 3 8 0 9.87 9.35 0.87 o 4 8 0 25.36 21.41 1.11 o 5 8 0 0.06 0.32 0.66 o 6 8 0 37.11 41.83 1.56 o 7 8 0 22.57 22.40 1.25 o 1 9 0 4.38 3.99 0.90 o 2 9 0 62.65 55.02 1.71 o 3 9 0 45.92 54.41 1.63 o 4 9 0 0.79 0.91 0.74 o 5 9 0 233.36 242.88 3.66 o 6 9 0 28.52 35.93 1.50 o 7 9 0 74.40 86.40 2.59 o 0 10 0 398.05 362.14 7.07 o 1 10 0 2.40 1.52 0.93 o 2 10 0 921.16 900.38 12.15 o 3 10 0 397.48 396.17 6.24 o 4 10 0 2.86 2.69 1.12 o 5 10 0 230.02 243.09 5.26 o 6 10 0 69.22 70.98 2.25 o 1 11 0 177.59 166.51 3.55 o 2 11 0 229.07 216.33 4.23 o 3 11 0 28.40 23.45 1.57 o 4 11 0 2.83 2.07 1.38 o 5 11 0 32.76 34.28 5.35 o 0 12 0 21.78 24.23 4.66 o 1 12 0 41.03 46.62 2.39 o 2 12 0 9.75 5.02 1.25 o 3 12 0 126.03 116.45 3.80 o 4 12 0 18.22 15.46 1.71 o 1 13 0 14.71 14.70 2.76 o 2 13 0 5.12 2.07 2.42 o -9 0 1 2.38 7.66 1.22 o -7 0 1 458.11 441.90 7.80 o -5 0 1 1441.73 1375.74 16.72 o -3 0 1 6719.17 6605.51 117.37 o -1 0 1 75.81 -3.66 2.44 o 1 0 1 188.73 154.07 12.25 o 3 0 1 14500.11 14161.21 175.32 o 5 0 1 53.92 50.38 1.32 o 7 0 1 166.37 161.68 3.78 o 9 0 1 0.88 0.86 0.98 o -9 1 1 1.51 1.75 0.80 o -8 1 1 81.18 79.90 1.63 o -7 1 1 89.48 92.92 1.47 o -6 1 1 296.20 287.44 3.04 o -5 1 1 613.41 577.52 5.28 o -4 1 1 14.04 12.36 0.57 o -3 1 1 546.00 570.14 5.02 o -2 1 1 2065.29 1969.68 16.35 o 1 1 1 2958.89 2664.27 110.10 o 2 1 1 1008.69 989.64 8.31 o 3 1 1 510.88 486.97 4.32 o 4 1 1 119.86 124.07 1.44 o 5 1 1 249.26 265.17 2.70 o 6 1 1 101.72 108.61 1.68 o 7 1 1 0.02 -0.51 0.48 o 8 1 1 17.30 18.33 1.04 o 9 1 1 71.20 76.39 1.98 o -9 2 1 0.09 0.52 0.85 o -8 2 1 29.25 28.03 1.09 o -7 2 1 26.42 25.54 1.17 o -6 2 1 60.44 61.68 1.25 o -5 2 1 68.96 56.31 1.03 o -4 2 1 4.94 1.80 0.30 o -3 2 1 1412.00 1425.53 13.20 o -2 2 1 82.58 76.77 1.34 o -1 2 1 239.00 206.56 3.45 o 1 2 1 443.49 421.96 4.44 o 2 2 1 28.12 18.49 0.54 o 3 2 1 8.18 8.82 0.38 o 4 2 1 155.30 144.60 1.63 o 5 2 1 129.07 129.63 1.59 o 6 2 1 3.33 4.23 0.54 o 7 2 1 14.64 16.09 0.92 o 8 2 1 28.72 26.41 1.21 o 9 2 1 7.09 7.74 0.90 o -9 3 1 1.52 1.89 0.72 o -8 3 1 2.09 4.09 0.72 o -7 3 1 0.01 0.55 0.55 o -6 3 1 35.30 35.59 0.87 o -5 3 1 158.23 156.54 1.86 o -4 3 1 3.42 4.23 0.36 o -3 3 1 20.55 16.12 0.53 o -2 3 1 30.77 32.79 0.60 o -1 3 1 27.53 18.50 0.91 o 0 3 1 522.36 468.57 5.83 o 1 3 1 1238.35 1137.05 32.44 o 2 3 1 334.35 322.75 2.95 o 3 3 1 101.55 85.15 1.05 o 4 3 1 705.84 705.53 6.26 o 5 3 1 19.13 15.28 0.64 o 6 3 1 99.04 98.72 1.63 o 7 3 1 16.22 14.75 1.06 o 8 3 1 0.23 -0.05 0.59 o 9 3 1 65.59 68.41 2.68 o -9 4 1 16.52 16.77 2.09 o -8 4 1 43.51 40.83 1.50 o -7 4 1 53.34 56.53 1.55 o -6 4 1 84.07 79.10 1.73 o -5 4 1 183.39 189.17 2.17 o -4 4 1 39.79 38.05 0.79 o -3 4 1 37.30 39.61 0.80 o -2 4 1 10.56 10.64 0.48 o -1 4 1 29.44 29.19 0.73 o 0 4 1 2385.41 2385.54 19.85 o 1 4 1 1367.14 1446.71 13.28 o 2 4 1 28.59 21.99 0.61 o 3 4 1 4.18 5.45 0.36 o 4 4 1 53.61 57.07 0.91 o 5 4 1 175.25 174.65 2.27 o 6 4 1 133.74 129.13 1.93 o 7 4 1 65.25 59.43 1.59 o 8 4 1 11.37 12.08 0.94 o 9 4 1 0.21 0.39 0.85 o -9 5 1 16.21 13.43 1.38 o -8 5 1 19.60 19.93 1.11 o -7 5 1 315.17 305.94 4.43 o -6 5 1 26.37 25.56 1.16 o -5 5 1 48.62 48.00 1.29 o -4 5 1 7.03 15.23 0.73 o -3 5 1 183.91 213.70 2.53 o -2 5 1 3407.76 3639.11 33.31 o -1 5 1 0.68 1.54 0.40 o 0 5 1 1134.64 1260.36 10.69 o 1 5 1 406.63 406.43 4.62 o 2 5 1 444.31 500.86 4.54 o 3 5 1 1411.98 1516.53 12.85 o 4 5 1 606.71 640.53 7.14 o 5 5 1 229.46 226.57 3.15 o 6 5 1 102.69 103.69 2.02 o 7 5 1 36.12 39.61 1.33 o 8 5 1 0.79 0.69 0.69 o -8 6 1 67.15 65.46 1.90 o -7 6 1 29.40 29.13 2.04 o -6 6 1 8.71 7.71 0.91 o -5 6 1 4.31 4.26 0.72 o -4 6 1 150.76 134.87 1.94 o -3 6 1 342.33 372.32 4.04 o -2 6 1 2.06 0.76 0.46 o -1 6 1 2.57 2.13 0.54 o 0 6 1 106.99 147.88 1.66 o 1 6 1 18.02 15.28 0.57 o 2 6 1 0.18 1.05 0.39 o 3 6 1 4.66 7.84 0.72 o 4 6 1 67.35 68.23 1.54 o 5 6 1 804.92 790.82 9.01 o 6 6 1 7.27 9.23 1.22 o 7 6 1 120.33 119.77 2.37 o 8 6 1 12.27 13.38 1.07 o -8 7 1 74.34 74.17 2.02 o -7 7 1 47.09 42.82 1.54 o -6 7 1 70.86 72.38 1.81 o -5 7 1 21.88 23.02 1.11 o -4 7 1 4.42 3.85 0.72 o -3 7 1 5.80 6.81 0.97 o -2 7 1 13.18 16.11 0.80 o -1 7 1 3.16 2.57 0.67 o 0 7 1 166.13 175.77 2.13 o 1 7 1 266.13 301.75 3.43 o 2 7 1 29.88 38.39 1.16 o 3 7 1 8.21 6.69 0.84 o 4 7 1 28.17 28.84 1.21 o 5 7 1 10.35 7.72 0.86 o 6 7 1 366.93 368.00 4.87 o 7 7 1 20.49 22.57 1.21 o 8 7 1 12.07 15.09 1.89 o -7 8 1 6.34 6.92 0.94 o -6 8 1 49.24 50.84 1.59 o -5 8 1 0.94 1.34 0.72 o -4 8 1 0.03 -0.03 0.66 o -3 8 1 57.19 57.96 1.43 o -2 8 1 19.55 16.94 0.90 o -1 8 1 26.09 26.45 1.05 o 0 8 1 49.43 45.46 1.53 o 1 8 1 68.37 80.52 1.92 o 2 8 1 0.09 -0.14 0.60 o 3 8 1 1.73 2.11 0.76 o 4 8 1 40.77 39.00 1.35 o 5 8 1 22.19 20.67 1.11 o 6 8 1 161.14 159.39 2.80 o 7 8 1 1.36 1.33 0.85 o -7 9 1 2.71 2.69 1.00 o -6 9 1 5.12 6.82 0.98 o -5 9 1 0.00 0.72 0.95 o -4 9 1 0.09 0.44 0.74 o -3 9 1 167.34 175.97 2.83 o -2 9 1 45.83 44.81 1.79 o -1 9 1 1.42 3.38 0.93 o 0 9 1 4.59 7.37 0.95 o 1 9 1 407.00 389.28 5.12 o 2 9 1 241.87 239.25 4.24 o 3 9 1 248.27 274.11 4.63 o 4 9 1 90.98 91.86 2.06 o 5 9 1 122.75 136.80 2.62 o 6 9 1 22.72 16.55 1.25 o 7 9 1 39.68 39.64 1.85 o -6 10 1 13.27 16.14 1.25 o -5 10 1 380.38 400.55 5.62 o -4 10 1 11.43 12.14 1.07 o -3 10 1 35.04 38.11 1.77 o -2 10 1 3.48 -0.22 1.35 o -1 10 1 78.74 67.92 2.00 o 0 10 1 153.89 160.16 2.91 o 1 10 1 326.16 341.79 4.73 o 2 10 1 1.90 1.77 1.04 o 3 10 1 245.00 248.01 5.08 o 4 10 1 0.01 0.61 1.08 o 5 10 1 200.36 197.79 3.78 o 6 10 1 8.71 8.46 1.20 o -5 11 1 21.10 21.52 2.33 o -4 11 1 0.60 0.80 1.09 o -3 11 1 103.90 112.59 2.98 o -2 11 1 35.71 32.54 1.81 o -1 11 1 14.35 14.80 1.25 o 0 11 1 12.25 6.58 1.25 o 1 11 1 157.28 171.23 3.72 o 2 11 1 12.18 7.18 1.25 o 3 11 1 188.69 198.02 7.25 o 4 11 1 0.41 0.17 1.55 o 5 11 1 3.95 2.70 1.33 o -4 12 1 7.73 12.26 3.45 o -3 12 1 1.19 -0.55 1.16 o -2 12 1 58.13 68.72 2.46 o -1 12 1 28.08 32.02 1.88 o 0 12 1 1.46 -1.98 1.32 o 1 12 1 12.82 12.90 2.42 o 2 12 1 0.04 -3.11 2.07 o 3 12 1 118.64 114.14 3.64 o 4 12 1 7.52 7.63 1.57 o -2 13 1 2.94 5.47 1.40 o -1 13 1 5.69 0.00 2.76 o 0 13 1 10.37 4.49 2.76 o 1 13 1 11.13 11.41 2.24 o 2 13 1 0.28 -0.69 2.24 o -8 0 2 31.73 29.52 1.37 o -6 0 2 192.30 192.29 3.18 o -4 0 2 6442.48 6629.56 105.14 o -2 0 2 36069.62 31944.30 400.42 o 2 0 2 1392.55 1171.67 13.87 o 4 0 2 181.45 190.36 2.78 o 6 0 2 122.34 135.81 3.62 o 8 0 2 81.09 74.37 3.45 o -9 1 2 2.08 0.85 0.72 o -8 1 2 5.12 5.50 0.70 o -7 1 2 56.74 55.29 1.19 o -6 1 2 68.11 69.72 1.44 o -5 1 2 1138.99 1113.59 9.68 o -4 1 2 614.39 563.32 5.11 o -3 1 2 1795.11 1773.82 14.85 o -2 1 2 38821.11 34193.17 324.97 o -1 1 2 140.74 48.67 1.38 o 1 1 2 12.42 14.45 0.41 o 2 1 2 1051.53 992.46 8.35 o 3 1 2 2539.69 2565.62 21.28 o 4 1 2 10.53 14.97 0.50 o 5 1 2 166.62 170.60 1.91 o 6 1 2 1069.20 1091.98 10.58 o 7 1 2 13.30 13.57 0.95 o 8 1 2 23.52 24.36 1.21 o 9 1 2 7.89 8.25 0.90 o -9 2 2 1.99 0.87 0.79 o -8 2 2 0.01 0.42 0.63 o -7 2 2 47.46 43.76 1.26 o -6 2 2 88.17 90.61 1.42 o -5 2 2 82.45 81.52 1.25 o -4 2 2 8.13 12.43 0.59 o -3 2 2 297.91 278.75 2.70 o -2 2 2 4989.92 4803.28 106.65 o -1 2 2 126.76 116.84 3.29 o 1 2 2 186.23 82.84 2.07 o 2 2 2 249.81 264.78 2.71 o 3 2 2 464.19 458.15 4.07 o 4 2 2 90.27 108.27 1.30 o 5 2 2 434.49 440.89 4.17 o 6 2 2 8.09 8.30 0.64 o 7 2 2 15.02 17.36 0.82 o 8 2 2 13.29 11.78 0.95 o 9 2 2 7.45 10.12 1.04 o -9 3 2 0.49 0.36 0.72 o -8 3 2 7.01 8.57 0.90 o -7 3 2 13.62 14.09 1.27 o -6 3 2 45.59 45.24 1.03 o -5 3 2 106.35 103.83 1.44 o -4 3 2 413.27 434.36 4.05 o -3 3 2 46.45 51.33 0.82 o -2 3 2 1259.35 1229.75 10.39 o -1 3 2 23.80 19.58 0.57 o 0 3 2 152.09 136.06 5.81 o 1 3 2 1219.29 1158.65 11.89 o 2 3 2 586.02 567.98 4.95 o 3 3 2 63.71 64.76 0.89 o 4 3 2 4.35 4.90 0.32 o 5 3 2 19.81 21.84 0.82 o 6 3 2 146.20 145.21 2.10 o 7 3 2 0.47 0.48 0.46 o 8 3 2 0.00 -0.48 0.63 o 9 3 2 2.64 1.89 0.91 o -9 4 2 13.12 18.27 1.16 o -8 4 2 31.10 28.52 2.65 o -7 4 2 60.56 59.48 1.55 o -6 4 2 2.28 1.73 0.59 o -5 4 2 59.12 58.97 1.09 o -4 4 2 0.12 0.09 0.33 o -3 4 2 744.69 765.75 6.70 o -2 4 2 465.94 514.34 5.12 o -1 4 2 313.00 341.29 3.54 o 0 4 2 200.37 205.30 2.05 o 1 4 2 117.31 129.26 1.36 o 2 4 2 119.72 126.76 1.39 o 3 4 2 66.29 69.68 0.92 o 4 4 2 424.21 439.15 4.56 o 5 4 2 987.92 982.54 9.56 o 6 4 2 47.27 48.49 1.17 o 7 4 2 0.10 -0.23 0.55 o 8 4 2 0.55 1.12 0.69 o 9 4 2 0.73 1.38 1.06 o -8 5 2 4.48 4.45 0.81 o -7 5 2 29.68 37.64 1.38 o -6 5 2 2.56 4.54 0.72 o -5 5 2 0.23 1.24 0.48 o -4 5 2 27.02 29.86 0.98 o -3 5 2 1047.67 1080.59 10.36 o -2 5 2 322.64 305.79 3.32 o -1 5 2 675.80 722.71 7.05 o 0 5 2 340.85 375.73 3.87 o 1 5 2 925.77 945.30 8.11 o 2 5 2 80.87 87.21 1.17 o 3 5 2 129.97 126.08 1.47 o 4 5 2 158.75 151.69 2.27 o 5 5 2 6.62 7.49 0.72 o 6 5 2 138.42 139.89 2.74 o 7 5 2 54.38 54.70 1.54 o 8 5 2 11.53 7.69 0.90 o -8 6 2 86.25 91.57 2.29 o -7 6 2 0.60 0.57 0.85 o -6 6 2 59.86 61.08 1.63 o -5 6 2 34.42 36.97 1.29 o -4 6 2 23.36 23.16 0.93 o -3 6 2 8.71 5.16 0.75 o -2 6 2 141.75 132.15 1.87 o -1 6 2 511.38 507.79 5.17 o 0 6 2 995.39 1072.67 9.25 o 1 6 2 503.79 544.44 4.93 o 2 6 2 397.18 460.67 4.28 o 3 6 2 65.24 63.68 1.40 o 4 6 2 245.45 251.78 3.45 o 5 6 2 21.43 21.09 1.04 o 6 6 2 164.64 158.83 2.63 o 7 6 2 23.48 27.63 1.55 o 8 6 2 2.30 3.45 1.38 o -8 7 2 10.65 12.30 1.11 o -7 7 2 32.90 35.61 1.64 o -6 7 2 0.48 0.34 0.69 o -5 7 2 0.00 -0.40 0.63 o -4 7 2 52.09 52.26 1.71 o -3 7 2 57.37 60.51 1.37 o -2 7 2 136.77 132.14 1.97 o -1 7 2 0.34 0.78 0.58 o 0 7 2 32.45 40.09 1.35 o 1 7 2 12.48 9.09 0.51 o 2 7 2 11.60 11.67 0.94 o 3 7 2 13.04 14.79 0.87 o 4 7 2 0.61 0.18 0.65 o 5 7 2 58.79 62.57 1.59 o 6 7 2 20.00 18.04 1.81 o 7 7 2 197.38 188.85 4.51 o 8 7 2 0.01 1.41 0.91 o -7 8 2 12.46 13.86 1.07 o -6 8 2 30.94 33.76 1.42 o -5 8 2 18.49 18.99 1.11 o -4 8 2 0.43 -0.36 0.66 o -3 8 2 5.92 4.80 0.70 o -2 8 2 0.49 1.08 0.64 o -1 8 2 16.98 18.75 0.91 o 0 8 2 129.55 125.49 3.20 o 1 8 2 119.39 112.34 2.64 o 2 8 2 2.11 1.64 0.70 o 3 8 2 24.04 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