#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/96/2219669.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_2219669_Fobs loop_ _publ_author_name 'Feng, Hai-Mei' 'Wang, Xin' 'Lei, Ke-Wei' _publ_section_title ; N-(4-Fluorobenzoyl)-2-hydroxy-4-methylbenzohydrazide ; _journal_coeditor_code NG2492 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1953 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.854 _cell_angle_beta 97.754 _cell_angle_gamma 105.538 _cell_length_a 7.0969 _cell_length_b 7.2994 _cell_length_c 13.7014 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ng2492Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TREF in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.08 _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 0 164.73 147.87 3.15 o 2 0 0 65.69 80.91 1.45 o 3 0 0 4.40 7.34 0.19 o 4 0 0 92.57 83.36 1.54 o 5 0 0 88.49 88.47 2.03 o 6 0 0 156.23 174.33 3.88 o 7 0 0 20.57 20.64 0.69 o -8 1 0 44.93 46.76 1.72 o -7 1 0 1.06 1.93 0.38 o -6 1 0 593.85 615.72 13.09 o -5 1 0 63.52 72.40 1.68 o -4 1 0 119.34 113.12 2.05 o -3 1 0 150.83 136.06 2.42 o -2 1 0 1662.05 1464.27 25.81 o -1 1 0 3248.72 2674.22 180.15 o 0 1 0 445.18 437.20 13.80 o 1 1 0 5.43 5.58 0.17 o 2 1 0 295.53 296.54 5.20 o 3 1 0 96.23 98.51 1.79 o 4 1 0 12.16 16.31 0.41 o 5 1 0 261.84 270.71 5.86 o 6 1 0 79.22 75.58 1.82 o 7 1 0 3.38 4.62 0.48 o -8 2 0 192.52 212.81 6.41 o -7 2 0 0.48 0.20 0.24 o -6 2 0 42.60 39.52 1.07 o -5 2 0 28.50 32.49 0.83 o -4 2 0 43.15 37.83 0.73 o -3 2 0 2.62 3.86 0.14 o -2 2 0 661.15 652.06 11.44 o -1 2 0 455.40 500.19 13.95 o 0 2 0 115.08 85.99 1.58 o 1 2 0 83.04 81.54 1.47 o 2 2 0 28.70 21.17 0.54 o 3 2 0 2874.05 2750.88 80.57 o 4 2 0 6.20 5.23 0.21 o 5 2 0 4.94 6.57 0.34 o 6 2 0 24.80 23.30 0.98 o 7 2 0 7.68 8.46 0.44 o -8 3 0 28.32 30.22 1.24 o -7 3 0 32.93 37.30 1.01 o -6 3 0 21.72 19.55 0.60 o -5 3 0 86.47 91.25 2.05 o -4 3 0 3.46 2.55 0.22 o -3 3 0 755.58 742.88 23.60 o -2 3 0 331.08 347.06 6.07 o -1 3 0 649.61 616.61 20.72 o 0 3 0 381.21 416.88 8.79 o 1 3 0 0.09 1.29 0.15 o 2 3 0 93.73 102.93 1.88 o 3 3 0 112.95 119.77 2.64 o 4 3 0 1.34 0.78 0.25 o 5 3 0 18.12 16.61 0.77 o 6 3 0 0.24 -0.03 0.23 o -8 4 0 1.47 1.76 0.31 o -7 4 0 17.44 19.19 0.83 o -6 4 0 20.07 21.38 0.72 o -5 4 0 0.87 2.99 0.21 o -4 4 0 0.62 0.26 0.10 o -3 4 0 2.84 1.80 0.14 o -2 4 0 0.48 -0.16 0.11 o -1 4 0 12.85 8.35 0.32 o 0 4 0 1603.59 1644.15 37.99 o 1 4 0 52.23 50.02 0.96 o 2 4 0 180.65 201.88 3.62 o 3 4 0 89.61 90.47 1.70 o 4 4 0 3.49 3.93 0.23 o 5 4 0 2.85 3.40 0.23 o -7 5 0 0.02 0.00 0.20 o -6 5 0 195.58 173.16 5.13 o -5 5 0 9.30 7.60 0.42 o -4 5 0 251.64 261.22 5.57 o -3 5 0 0.39 0.05 0.09 o -2 5 0 21.55 25.95 0.66 o -1 5 0 247.82 248.36 5.30 o 0 5 0 278.79 296.32 6.32 o 1 5 0 86.88 83.26 2.08 o 2 5 0 34.91 35.09 0.91 o 3 5 0 0.55 0.63 0.17 o 4 5 0 89.18 93.00 2.17 o -7 6 0 9.15 7.65 0.51 o -6 6 0 51.10 45.37 1.53 o -5 6 0 43.00 39.85 1.34 o -4 6 0 1.55 1.80 0.16 o -3 6 0 148.51 155.73 3.39 o -2 6 0 5.42 4.61 0.26 o -1 6 0 9.25 11.26 0.39 o 0 6 0 52.98 54.16 1.29 o 1 6 0 6.53 5.20 0.28 o 2 6 0 25.34 22.73 0.68 o 3 6 0 434.51 452.57 9.67 o -6 7 0 22.65 24.42 0.96 o -5 7 0 68.22 67.55 2.15 o -4 7 0 13.80 16.22 0.52 o -3 7 0 266.76 282.91 6.07 o -2 7 0 4.82 4.70 0.31 o -1 7 0 26.44 22.61 1.12 o 0 7 0 0.05 -0.19 0.12 o 1 7 0 4.74 4.70 0.30 o 2 7 0 234.65 231.62 5.07 o -5 8 0 21.00 19.09 0.83 o -4 8 0 160.94 165.26 4.91 o -3 8 0 4.36 4.62 0.33 o -2 8 0 2.91 3.78 0.35 o -1 8 0 0.56 0.42 0.17 o 0 8 0 12.70 13.55 0.50 o 0 -8 1 1.63 1.83 0.23 o 1 -8 1 0.49 0.19 0.28 o 2 -8 1 33.20 35.19 1.02 o 3 -8 1 181.01 199.13 4.35 o 4 -8 1 80.76 88.78 2.05 o 5 -8 1 0.02 -0.20 0.22 o -2 -7 1 0.09 0.55 0.34 o -1 -7 1 0.33 0.48 0.15 o 0 -7 1 0.10 -0.18 0.12 o 1 -7 1 6.03 4.78 0.78 o 2 -7 1 496.27 545.41 11.55 o 3 -7 1 147.70 150.51 3.30 o 4 -7 1 0.29 0.22 0.14 o 5 -7 1 66.60 65.66 2.09 o 6 -7 1 54.39 51.41 1.72 o -3 -6 1 93.13 95.51 3.77 o -2 -6 1 34.99 34.83 0.91 o -1 -6 1 6.77 7.37 0.32 o 0 -6 1 31.09 30.70 0.80 o 1 -6 1 3.48 4.90 0.42 o 2 -6 1 2.85 3.09 0.22 o 3 -6 1 1.93 2.40 0.32 o 4 -6 1 9.54 8.87 0.33 o 5 -6 1 2.70 2.29 0.25 o 6 -6 1 222.90 195.40 5.77 o 7 -6 1 90.96 77.89 2.50 o -5 -5 1 66.55 71.68 2.38 o -4 -5 1 16.63 15.85 0.55 o -3 -5 1 0.06 0.06 0.14 o -2 -5 1 129.74 133.56 2.95 o -1 -5 1 17.02 17.05 0.50 o 0 -5 1 57.35 68.16 1.55 o 1 -5 1 205.67 202.00 4.33 o 2 -5 1 30.65 38.35 0.91 o 3 -5 1 16.34 23.94 0.61 o 4 -5 1 38.75 36.88 1.26 o 5 -5 1 152.58 130.11 3.87 o 6 -5 1 0.07 0.92 0.22 o 7 -5 1 21.10 19.30 0.85 o -5 -4 1 0.04 -0.09 0.20 o -4 -4 1 19.24 17.49 0.46 o -3 -4 1 261.95 280.81 5.00 o -2 -4 1 44.54 48.81 0.95 o -1 -4 1 19.93 22.16 0.59 o 0 -4 1 287.22 274.33 5.82 o 1 -4 1 45.66 41.68 0.95 o 2 -4 1 133.40 124.29 2.68 o 3 -4 1 111.10 131.13 2.34 o 4 -4 1 132.34 135.79 2.43 o 5 -4 1 5.89 9.54 0.35 o 6 -4 1 35.17 34.28 0.89 o 7 -4 1 12.64 11.29 0.44 o 8 -4 1 29.05 33.09 0.95 o -6 -3 1 7.83 7.71 0.56 o -5 -3 1 1.16 1.30 0.20 o -4 -3 1 37.96 35.97 0.76 o -3 -3 1 2.26 1.45 0.15 o -2 -3 1 0.10 0.14 0.06 o -1 -3 1 6.32 5.81 0.17 o 0 -3 1 12.57 12.96 0.35 o 1 -3 1 60.20 54.35 1.20 o 2 -3 1 145.00 198.40 3.49 o 3 -3 1 178.88 193.51 3.42 o 4 -3 1 2.62 0.24 0.07 o 5 -3 1 0.19 0.25 0.15 o 6 -3 1 51.97 49.86 1.67 o 7 -3 1 0.06 0.28 0.31 o 8 -3 1 7.86 8.50 0.45 o -7 -2 1 2.30 2.05 0.35 o -6 -2 1 52.11 55.29 1.40 o -5 -2 1 35.79 35.05 0.94 o -4 -2 1 74.62 69.90 1.33 o -3 -2 1 920.06 1021.06 30.37 o -2 -2 1 91.87 77.62 8.13 o -1 -2 1 84.22 79.56 1.43 o 0 -2 1 6343.94 5941.69 232.84 o 1 -2 1 147.21 135.74 2.41 o 2 -2 1 889.58 890.15 31.26 o 3 -2 1 976.19 1139.79 34.55 o 4 -2 1 0.50 1.30 0.09 o 5 -2 1 0.44 0.42 0.22 o 6 -2 1 1090.71 1137.20 32.37 o 7 -2 1 68.65 69.55 1.70 o 8 -2 1 5.33 5.16 0.49 o -7 -1 1 5.72 4.04 0.35 o -6 -1 1 51.34 56.35 1.78 o -5 -1 1 219.05 215.60 4.71 o -4 -1 1 138.19 157.58 2.84 o -3 -1 1 28.01 24.79 0.52 o -2 -1 1 474.50 516.67 11.30 o 0 -1 1 78.82 64.73 1.88 o 1 -1 1 483.86 369.80 14.57 o 2 -1 1 241.80 241.58 4.26 o 3 -1 1 14.18 12.49 0.30 o 4 -1 1 5.07 8.48 0.55 o 5 -1 1 431.18 444.46 9.48 o 6 -1 1 5.07 6.62 0.51 o 7 -1 1 49.54 48.32 1.25 o 8 -1 1 1.53 1.88 0.26 o -8 0 1 0.96 1.17 0.26 o -7 0 1 3.67 3.93 0.34 o -6 0 1 1206.90 1231.85 26.05 o -5 0 1 36.71 29.66 0.79 o -4 0 1 0.78 1.13 0.25 o -3 0 1 69.75 77.02 1.41 o -2 0 1 227.40 233.00 4.11 o -1 0 1 94.84 99.30 3.20 o 0 0 1 1720.01 1146.27 61.75 o 1 0 1 412.73 435.62 9.27 o 2 0 1 734.14 744.01 13.04 o 3 0 1 127.36 145.53 2.60 o 4 0 1 16.84 12.66 0.31 o 5 0 1 259.66 273.01 5.90 o 6 0 1 401.67 410.96 11.91 o 7 0 1 4.77 4.98 0.34 o -8 1 1 101.37 107.72 2.56 o -7 1 1 178.95 161.74 3.64 o -6 1 1 20.12 23.96 0.73 o -5 1 1 37.39 42.10 1.04 o -4 1 1 350.71 371.63 7.91 o -3 1 1 49.41 54.77 1.39 o -2 1 1 156.96 141.46 3.02 o -1 1 1 2500.53 2155.46 38.31 o 0 1 1 255.21 256.25 11.70 o 1 1 1 284.58 275.35 4.83 o 2 1 1 16.80 8.47 0.36 o 3 1 1 25.56 30.89 0.63 o 4 1 1 33.11 37.06 0.75 o 5 1 1 59.96 55.04 1.81 o 6 1 1 0.45 0.51 0.17 o 7 1 1 0.41 0.82 0.33 o -8 2 1 17.03 16.69 0.64 o -7 2 1 4.46 4.60 0.56 o -6 2 1 9.14 6.31 0.34 o -5 2 1 69.41 62.44 1.46 o -4 2 1 14.13 16.55 0.46 o -3 2 1 2167.59 2396.33 42.06 o -2 2 1 393.61 401.30 7.01 o -1 2 1 24.14 23.17 0.44 o 0 2 1 377.40 367.42 6.46 o 1 2 1 6.16 8.87 0.21 o 2 2 1 74.09 79.12 1.45 o 3 2 1 97.76 57.32 1.93 o 4 2 1 111.22 130.28 2.87 o 5 2 1 178.50 179.38 3.26 o 6 2 1 48.40 42.50 1.13 o -8 3 1 0.00 -0.20 0.18 o -7 3 1 0.01 0.37 0.25 o -6 3 1 138.31 132.00 2.95 o -5 3 1 57.86 67.85 1.56 o -4 3 1 570.81 681.88 11.91 o -3 3 1 221.28 244.82 4.31 o -2 3 1 461.83 519.51 9.09 o -1 3 1 212.99 245.79 5.20 o 0 3 1 140.56 154.42 2.74 o 1 3 1 123.80 124.06 2.23 o 2 3 1 62.44 64.83 1.22 o 3 3 1 29.81 35.58 0.74 o 4 3 1 4.26 3.19 0.42 o 5 3 1 1.02 1.43 0.17 o 6 3 1 2.81 2.31 0.25 o -8 4 1 36.61 30.06 1.20 o -7 4 1 15.46 12.88 0.48 o -6 4 1 206.50 184.77 4.04 o -5 4 1 25.90 23.69 0.63 o -4 4 1 1.95 2.87 0.25 o -3 4 1 6.70 4.74 0.16 o -2 4 1 4.88 1.82 0.14 o -1 4 1 83.24 93.63 2.06 o 0 4 1 164.51 199.48 3.54 o 1 4 1 3.77 5.26 0.18 o 2 4 1 17.03 16.70 0.40 o 3 4 1 19.04 18.29 0.65 o 4 4 1 4.10 3.64 0.25 o 5 4 1 15.73 18.74 1.15 o -7 5 1 66.17 59.32 1.97 o -6 5 1 0.00 0.00 0.19 o -5 5 1 0.08 0.15 0.16 o -4 5 1 28.28 29.21 0.73 o -3 5 1 147.41 144.05 3.12 o -2 5 1 58.43 69.30 1.56 o -1 5 1 206.49 247.58 5.30 o 0 5 1 47.13 48.67 1.16 o 1 5 1 42.08 44.68 1.10 o 2 5 1 11.48 12.17 0.44 o 3 5 1 44.66 45.05 1.16 o 4 5 1 84.84 90.61 2.14 o -7 6 1 25.41 22.58 0.93 o -6 6 1 34.29 32.78 1.18 o -5 6 1 108.88 107.72 3.26 o -4 6 1 290.93 312.03 6.66 o -3 6 1 679.74 695.79 14.64 o -2 6 1 13.86 12.09 0.69 o -1 6 1 42.87 44.68 1.23 o 0 6 1 1.19 1.17 0.16 o 1 6 1 12.26 12.97 0.46 o 2 6 1 0.12 0.45 0.17 o 3 6 1 8.19 8.48 1.21 o -6 7 1 0.91 0.44 0.23 o -5 7 1 74.34 72.18 2.28 o -4 7 1 423.30 460.49 9.78 o -3 7 1 232.43 242.00 5.21 o -2 7 1 8.06 5.60 0.49 o -1 7 1 34.73 34.72 0.91 o 0 7 1 0.64 0.40 0.15 o 1 7 1 89.59 92.63 2.16 o 2 7 1 0.04 1.01 0.22 o -4 8 1 0.20 0.13 0.26 o -3 8 1 50.50 50.98 1.27 o -2 8 1 3.23 3.12 0.26 o -1 8 1 5.65 6.84 0.61 o 0 -8 2 4.18 3.47 0.53 o 1 -8 2 0.17 -0.03 0.23 o 2 -8 2 38.39 41.19 1.06 o 3 -8 2 230.54 258.97 5.65 o 4 -8 2 126.06 132.95 5.72 o 5 -8 2 28.87 27.73 1.05 o -2 -7 2 2.62 2.75 0.25 o -1 -7 2 6.26 6.51 0.33 o 0 -7 2 77.51 76.39 1.77 o 1 -7 2 161.23 167.49 3.66 o 2 -7 2 130.91 144.40 3.18 o 3 -7 2 78.57 89.67 2.03 o 4 -7 2 12.69 14.01 0.50 o 5 -7 2 39.67 37.81 1.30 o 6 -7 2 6.95 6.47 0.48 o -4 -6 2 4.30 4.13 0.40 o -3 -6 2 41.29 42.34 1.10 o -2 -6 2 17.57 15.39 0.50 o -1 -6 2 19.38 18.18 0.54 o 0 -6 2 66.01 70.65 1.62 o 1 -6 2 91.61 91.10 2.04 o 2 -6 2 75.95 71.94 1.63 o 3 -6 2 21.31 22.28 0.61 o 4 -6 2 13.14 12.59 0.41 o 5 -6 2 6.00 6.75 0.42 o 6 -6 2 171.39 164.03 4.88 o 7 -6 2 8.58 6.47 0.48 o -5 -5 2 1.59 2.48 0.37 o -4 -5 2 7.36 8.01 0.38 o -3 -5 2 58.99 59.01 1.42 o -2 -5 2 3.24 3.34 0.24 o -1 -5 2 72.59 74.46 1.69 o 0 -5 2 5.83 6.17 0.26 o 1 -5 2 40.19 36.44 0.87 o 2 -5 2 39.46 37.17 0.88 o 3 -5 2 36.89 39.20 0.93 o 4 -5 2 2.72 0.51 0.11 o 5 -5 2 14.05 9.93 0.50 o 6 -5 2 26.61 22.85 0.89 o 7 -5 2 33.97 31.98 1.21 o -6 -4 2 0.05 -0.15 0.23 o -5 -4 2 58.37 67.60 1.64 o -4 -4 2 10.18 9.34 0.72 o -3 -4 2 68.22 80.91 1.53 o -2 -4 2 1.22 4.17 0.18 o -1 -4 2 155.38 148.39 3.37 o 0 -4 2 375.14 396.12 8.35 o 1 -4 2 8.29 6.49 0.22 o 2 -4 2 518.05 548.02 11.52 o 3 -4 2 1405.35 1641.19 73.60 o 4 -4 2 56.04 71.54 1.32 o 5 -4 2 242.99 236.94 6.24 o 6 -4 2 73.90 32.93 1.26 o 7 -4 2 0.32 0.19 0.16 o 8 -4 2 59.73 75.02 1.84 o -6 -3 2 62.36 63.08 1.58 o -5 -3 2 1.35 1.42 0.32 o -4 -3 2 0.02 -0.10 0.13 o -3 -3 2 2.41 1.42 0.18 o -2 -3 2 14.49 11.61 0.28 o -1 -3 2 63.10 70.24 1.62 o 0 -3 2 561.22 523.13 27.31 o 1 -3 2 235.99 237.23 5.01 o 2 -3 2 776.01 892.00 23.59 o 3 -3 2 9.80 8.95 0.22 o 4 -3 2 22.74 20.99 1.00 o 5 -3 2 12.43 11.16 0.39 o 6 -3 2 0.99 0.68 0.23 o 7 -3 2 0.48 0.07 0.16 o 8 -3 2 35.26 35.88 1.03 o -7 -2 2 9.08 9.94 0.48 o -6 -2 2 448.76 468.24 10.05 o -5 -2 2 139.03 150.89 3.36 o -4 -2 2 17.15 19.36 0.45 o -3 -2 2 83.60 74.63 1.46 o -2 -2 2 17.19 10.65 0.41 o -1 -2 2 228.42 254.81 4.47 o 0 -2 2 4302.28 3868.40 219.20 o 1 -2 2 236.32 203.19 3.58 o 2 -2 2 178.08 200.80 3.53 o 3 -2 2 373.03 393.79 6.89 o 4 -2 2 7.97 9.95 0.25 o 5 -2 2 110.48 114.22 2.55 o 6 -2 2 1074.40 1069.70 24.28 o 7 -2 2 47.50 47.24 1.23 o 8 -2 2 14.83 18.96 0.81 o -7 -1 2 55.12 59.62 1.61 o -6 -1 2 158.12 164.11 3.67 o -5 -1 2 3.11 2.02 0.48 o -4 -1 2 55.07 52.60 1.00 o -3 -1 2 95.79 83.95 1.54 o -2 -1 2 1466.67 1451.29 38.64 o -1 -1 2 119.72 113.22 2.42 o 0 -1 2 148.75 151.37 4.76 o 1 -1 2 369.41 350.11 6.18 o 2 -1 2 900.22 922.22 32.77 o 3 -1 2 138.48 158.63 2.81 o 4 -1 2 1.70 0.30 0.11 o 5 -1 2 1184.62 1156.14 24.36 o 6 -1 2 29.49 31.63 0.88 o 7 -1 2 15.71 15.05 0.69 o -8 0 2 42.09 44.29 1.23 o -7 0 2 3.04 3.89 0.34 o -6 0 2 538.88 551.39 11.77 o -5 0 2 13.78 14.19 0.45 o -4 0 2 36.99 29.18 0.58 o -3 0 2 439.18 477.55 8.39 o -2 0 2 574.35 551.58 12.32 o -1 0 2 398.16 390.82 9.21 o 0 0 2 617.87 653.16 29.98 o 1 0 2 216.10 229.86 4.04 o 2 0 2 42.03 41.01 0.77 o 3 0 2 1920.50 2015.97 61.82 o 4 0 2 1.14 0.80 0.11 o 5 0 2 402.73 406.26 8.68 o 6 0 2 6.52 6.16 0.35 o 7 0 2 0.45 0.50 0.20 o -8 1 2 44.56 48.66 1.32 o -7 1 2 216.12 217.41 4.79 o -6 1 2 25.03 21.19 0.66 o -5 1 2 34.61 30.50 0.79 o -4 1 2 597.08 688.32 14.61 o -3 1 2 1281.88 1225.48 97.43 o -2 1 2 39.89 44.72 0.82 o -1 1 2 1334.05 1419.15 24.83 o 0 1 2 197.09 210.00 3.69 o 1 1 2 708.01 687.85 14.07 o 2 1 2 783.87 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