#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/98/2219888.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_2219888_Fobs loop_ _publ_author_name 'Rafiq, Muhammad' 'Hanif, Muhammad' 'Qadeer, Ghulam' 'Vuoti, Sauli' 'Autio, Juho' _publ_section_title ; (E)-1-(4-Aminophenyl)ethanone oxime ; _journal_coeditor_code HK2552 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2173 _journal_volume 64 _journal_year 2008 _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 95.535 _cell_angle_gamma 90.000 _cell_length_a 4.8641 _cell_length_b 9.2016 _cell_length_c 17.1447 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file hk2552Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p13dh in P2(1)/n SIR2K4, pale yellow block)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.66 _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 0 128.08 158.68 2.17 o 4 0 0 2.43 3.74 1.64 o 6 0 0 3.32 6.62 4.34 o 1 1 0 4238.88 3888.25 29.48 o 2 1 0 2224.92 2178.16 14.44 o 3 1 0 0.21 -0.34 0.34 o 4 1 0 2.23 2.94 0.53 o 5 1 0 31.49 32.15 1.87 o 6 1 0 7.08 5.00 2.24 o 0 2 0 1021.19 997.49 9.08 o 1 2 0 632.35 601.54 4.46 o 2 2 0 226.87 238.84 1.91 o 3 2 0 0.31 -0.12 0.34 o 4 2 0 92.43 91.67 1.55 o 5 2 0 20.80 18.32 1.58 o 6 2 0 12.85 11.23 1.48 o 1 3 0 5.47 9.10 0.26 o 2 3 0 824.07 845.34 5.79 o 3 3 0 213.97 223.90 2.73 o 4 3 0 128.94 132.71 2.28 o 5 3 0 40.38 39.16 1.54 o 6 3 0 77.12 81.04 3.91 o 0 4 0 600.50 568.56 5.40 o 1 4 0 39.87 49.15 0.63 o 2 4 0 281.06 285.29 3.26 o 3 4 0 1046.15 1044.31 11.75 o 4 4 0 540.73 560.24 8.94 o 5 4 0 350.34 367.90 14.82 o 1 5 0 161.47 159.78 1.57 o 2 5 0 365.56 351.84 4.48 o 3 5 0 393.51 381.33 4.87 o 4 5 0 273.28 284.04 6.28 o 5 5 0 104.97 105.83 4.45 o 0 6 0 325.88 311.54 3.93 o 1 6 0 36.52 36.61 0.66 o 2 6 0 9.68 10.07 0.42 o 3 6 0 165.28 165.62 2.76 o 4 6 0 1.62 0.09 0.73 o 5 6 0 0.40 0.33 1.44 o 1 7 0 50.18 48.75 0.89 o 2 7 0 587.55 612.09 7.09 o 3 7 0 19.31 20.31 1.16 o 4 7 0 1.70 2.00 1.85 o 5 7 0 43.20 39.24 3.61 o 0 8 0 7.67 8.17 0.54 o 1 8 0 65.68 70.10 1.15 o 2 8 0 8.39 8.88 0.54 o 3 8 0 24.62 17.70 1.12 o 4 8 0 34.78 34.07 2.50 o 1 9 0 104.89 105.76 2.26 o 2 9 0 100.82 96.62 2.30 o 3 9 0 29.14 27.74 1.37 o 4 9 0 0.65 0.53 2.04 o 0 10 0 16.59 14.50 1.25 o 1 10 0 4.34 3.82 0.64 o 2 10 0 2.45 1.98 0.84 o 3 10 0 51.43 58.78 2.85 o 1 11 0 42.22 46.00 2.37 o 2 11 0 0.08 0.46 0.93 o -5 0 1 76.96 80.77 4.63 o -3 0 1 17.60 14.62 0.67 o -1 0 1 917.81 883.88 7.55 o 1 0 1 716.51 699.83 7.17 o 3 0 1 17.69 14.69 0.68 o 5 0 1 162.32 159.91 8.40 o -6 1 1 9.45 6.67 1.22 o -5 1 1 3.11 2.18 1.34 o -4 1 1 6.32 6.42 0.52 o -3 1 1 46.43 35.35 0.79 o -2 1 1 125.59 124.37 1.19 o -1 1 1 3413.35 3260.12 25.56 o 1 1 1 2956.33 2781.99 18.69 o 2 1 1 855.37 880.55 6.68 o 3 1 1 441.12 431.64 3.99 o 4 1 1 209.53 225.98 3.39 o 5 1 1 193.68 193.02 6.05 o 6 1 1 4.45 1.83 2.41 o -6 2 1 2.62 1.06 1.74 o -5 2 1 81.76 78.77 2.33 o -4 2 1 113.32 112.74 1.73 o -3 2 1 128.64 118.95 1.40 o -2 2 1 61.46 54.48 0.68 o -1 2 1 12.12 11.03 0.25 o 0 2 1 6468.63 5695.09 182.72 o 1 2 1 14319.51 9880.23 2791.30 o 2 2 1 1586.75 1609.74 10.75 o 3 2 1 55.52 46.68 0.83 o 4 2 1 560.15 571.94 7.60 o 5 2 1 623.41 687.93 19.38 o 6 2 1 81.76 77.61 5.72 o -6 3 1 12.28 11.18 1.68 o -5 3 1 61.56 60.23 2.25 o -4 3 1 457.54 469.36 6.84 o -3 3 1 15.68 15.94 0.47 o -2 3 1 58.68 60.95 0.77 o -1 3 1 637.46 599.50 4.16 o 0 3 1 0.36 -0.14 0.14 o 1 3 1 2908.31 2882.87 17.62 o 2 3 1 495.16 495.28 3.58 o 3 3 1 918.61 909.22 10.31 o 4 3 1 140.61 144.36 3.22 o 5 3 1 129.87 133.47 3.98 o 6 3 1 1.61 1.48 1.58 o -5 4 1 14.50 14.72 1.81 o -4 4 1 6.65 6.35 0.67 o -3 4 1 13.50 12.89 0.62 o -2 4 1 152.35 146.06 1.34 o -1 4 1 278.83 265.70 2.23 o 0 4 1 20.26 23.91 0.34 o 1 4 1 603.98 593.50 4.63 o 2 4 1 276.74 278.00 2.56 o 3 4 1 15.07 12.51 0.71 o 4 4 1 19.03 18.15 1.02 o 5 4 1 15.27 16.69 1.53 o -5 5 1 3.58 1.05 0.86 o -4 5 1 155.03 156.75 3.49 o -3 5 1 71.33 66.49 1.05 o -2 5 1 283.47 285.57 3.40 o -1 5 1 169.27 174.39 1.53 o 0 5 1 215.48 203.14 1.75 o 1 5 1 0.63 1.17 0.23 o 2 5 1 22.88 33.10 0.66 o 3 5 1 1001.74 1046.18 13.09 o 4 5 1 27.49 24.79 1.16 o 5 5 1 0.96 2.61 1.39 o -5 6 1 39.41 35.03 2.31 o -4 6 1 140.45 145.76 3.35 o -3 6 1 627.51 653.54 9.09 o -2 6 1 723.83 722.32 7.67 o -1 6 1 646.15 667.88 7.55 o 0 6 1 220.61 244.94 2.73 o 1 6 1 11.32 6.89 0.36 o 2 6 1 1.22 1.76 0.35 o 3 6 1 17.53 16.71 0.74 o 4 6 1 7.49 5.09 0.68 o 5 6 1 17.03 15.28 1.70 o -5 7 1 34.21 38.64 5.55 o -4 7 1 11.61 11.22 1.48 o -3 7 1 186.63 184.54 3.81 o -2 7 1 875.89 894.84 10.08 o -1 7 1 6.29 7.61 0.59 o 0 7 1 501.38 528.47 5.52 o 1 7 1 0.01 0.18 0.33 o 2 7 1 1.97 2.48 0.38 o 3 7 1 3.79 4.23 0.60 o 4 7 1 6.24 5.17 1.16 o 5 7 1 5.92 5.71 1.50 o -4 8 1 15.96 19.24 1.50 o -3 8 1 7.21 6.41 0.72 o -2 8 1 106.75 110.77 2.18 o -1 8 1 0.88 0.83 0.32 o 0 8 1 0.99 0.98 0.29 o 1 8 1 6.29 5.38 0.38 o 2 8 1 45.90 47.36 1.13 o 3 8 1 0.46 0.60 0.60 o 4 8 1 59.78 60.74 3.71 o -4 9 1 30.46 32.27 3.27 o -3 9 1 32.73 31.41 1.45 o -2 9 1 269.96 280.88 6.26 o -1 9 1 105.10 101.77 2.02 o 0 9 1 164.60 181.65 3.23 o 1 9 1 21.61 21.60 0.65 o 2 9 1 0.02 0.34 0.49 o 3 9 1 64.94 67.58 2.75 o 4 9 1 1.49 0.95 1.96 o -3 10 1 1.59 2.14 0.93 o -2 10 1 70.43 77.02 3.38 o -1 10 1 58.25 53.84 1.85 o 0 10 1 23.66 21.42 1.00 o 1 10 1 0.47 1.40 0.64 o 2 10 1 49.60 50.23 1.93 o 3 10 1 4.05 3.27 1.28 o -2 11 1 3.05 1.45 1.70 o -1 11 1 0.00 0.61 0.76 o 0 11 1 34.64 35.62 1.78 o 1 11 1 11.50 11.07 1.03 o 2 11 1 2.73 4.16 1.03 o -6 0 2 27.91 22.35 4.06 o -4 0 2 489.55 522.51 8.99 o -2 0 2 1564.60 1541.95 13.18 o 2 0 2 71.28 67.92 1.35 o 4 0 2 293.35 296.05 5.69 o 6 0 2 1253.49 1436.32 58.82 o -6 1 2 1.78 2.66 1.52 o -5 1 2 28.59 27.00 1.66 o -4 1 2 155.48 157.47 2.33 o -3 1 2 615.33 652.01 5.07 o -2 1 2 369.21 338.59 2.36 o -1 1 2 0.49 0.21 0.20 o 1 1 2 2695.02 2577.85 18.47 o 2 1 2 130.76 132.13 1.46 o 3 1 2 21.65 19.76 0.58 o 4 1 2 209.67 215.18 3.19 o 5 1 2 399.30 421.32 13.72 o 6 1 2 0.80 2.69 1.63 o -6 2 2 0.21 2.45 1.75 o -5 2 2 29.56 26.19 2.01 o -4 2 2 115.84 113.40 1.86 o -3 2 2 11.07 9.39 0.39 o -2 2 2 90.12 98.33 0.91 o -1 2 2 689.56 651.66 4.35 o 0 2 2 763.75 729.19 5.00 o 1 2 2 192.01 178.58 2.22 o 2 2 2 340.44 331.81 2.56 o 3 2 2 9.86 9.64 0.45 o 4 2 2 55.45 54.82 1.28 o 5 2 2 10.21 9.77 1.32 o 6 2 2 45.72 48.37 4.94 o -6 3 2 26.47 32.13 3.30 o -5 3 2 26.41 27.99 1.48 o -4 3 2 171.70 176.20 2.72 o -3 3 2 5.32 6.89 0.56 o -2 3 2 189.15 187.46 1.57 o -1 3 2 45.19 39.78 0.44 o 0 3 2 456.30 451.55 3.17 o 1 3 2 899.17 904.84 8.74 o 2 3 2 757.69 801.56 5.83 o 3 3 2 194.99 201.20 2.68 o 4 3 2 501.17 523.18 8.42 o 5 3 2 24.47 22.54 1.44 o 6 3 2 15.92 12.62 1.76 o -5 4 2 19.68 15.16 1.20 o -4 4 2 34.50 28.96 2.21 o -3 4 2 0.14 0.50 0.34 o -2 4 2 130.34 112.71 1.11 o -1 4 2 28.27 32.84 0.44 o 0 4 2 188.22 192.30 1.71 o 1 4 2 3069.27 3234.89 21.26 o 2 4 2 1806.85 1791.32 21.40 o 3 4 2 829.89 880.14 10.54 o 4 4 2 105.70 100.89 2.42 o 5 4 2 20.60 17.79 1.37 o -5 5 2 1.33 1.53 1.26 o -4 5 2 15.84 15.07 0.73 o -3 5 2 100.77 102.90 1.58 o -2 5 2 12.88 10.62 0.42 o -1 5 2 596.87 609.19 4.42 o 0 5 2 154.43 184.59 1.64 o 1 5 2 181.91 194.70 1.71 o 2 5 2 826.53 869.50 9.16 o 3 5 2 270.22 268.26 3.78 o 4 5 2 63.28 61.89 1.70 o 5 5 2 52.86 57.78 2.93 o -5 6 2 1.24 0.97 2.63 o -4 6 2 0.69 1.46 0.61 o -3 6 2 60.52 58.67 1.14 o -2 6 2 13.89 14.31 0.43 o -1 6 2 18.20 18.69 0.42 o 0 6 2 172.73 161.40 2.10 o 1 6 2 22.19 20.22 0.54 o 2 6 2 4.54 4.93 0.33 o 3 6 2 151.54 150.83 3.73 o 4 6 2 0.01 0.46 0.82 o 5 6 2 5.94 4.86 1.58 o -5 7 2 1.14 -0.88 1.18 o -4 7 2 0.14 -0.87 0.87 o -3 7 2 104.82 101.63 2.27 o -2 7 2 291.39 310.99 3.74 o -1 7 2 0.46 1.49 0.28 o 0 7 2 31.00 35.11 0.68 o 1 7 2 242.85 258.62 2.99 o 2 7 2 42.82 44.11 0.80 o 3 7 2 85.03 79.42 2.02 o 4 7 2 126.58 117.33 4.63 o 5 7 2 0.57 1.88 1.27 o -4 8 2 0.73 -0.89 0.89 o -3 8 2 84.79 85.10 2.58 o -2 8 2 315.35 323.91 6.28 o -1 8 2 1427.85 1559.34 21.95 o 0 8 2 39.35 35.20 0.85 o 1 8 2 44.28 42.80 0.81 o 2 8 2 18.10 16.79 1.39 o 3 8 2 2.65 2.20 0.81 o 4 8 2 7.04 10.73 1.60 o -4 9 2 7.54 7.68 1.38 o -3 9 2 0.10 0.38 0.74 o -2 9 2 153.70 147.38 3.13 o -1 9 2 195.98 197.57 3.92 o 0 9 2 93.64 100.23 2.08 o 1 9 2 142.37 147.87 2.83 o 2 9 2 14.10 12.29 0.78 o 3 9 2 83.20 81.74 3.50 o 4 9 2 13.56 16.12 2.72 o -3 10 2 15.40 15.94 1.24 o -2 10 2 0.21 0.20 0.74 o -1 10 2 16.64 16.29 1.21 o 0 10 2 36.18 35.37 1.27 o 1 10 2 1.12 1.25 0.65 o 2 10 2 4.04 3.31 1.00 o 3 10 2 46.59 52.82 3.47 o -2 11 2 0.63 0.16 0.99 o -1 11 2 95.09 95.35 3.90 o 0 11 2 71.54 71.16 3.90 o 1 11 2 43.40 43.28 1.97 o 2 11 2 15.24 19.56 1.56 o -5 0 3 2.65 3.12 1.24 o -3 0 3 190.87 181.29 2.50 o -1 0 3 1268.51 1146.61 9.74 o 1 0 3 437.71 416.48 5.21 o 3 0 3 88.87 71.33 1.76 o 5 0 3 172.87 184.90 7.62 o -6 1 3 13.99 10.83 1.77 o -5 1 3 0.93 1.44 0.64 o -4 1 3 21.80 21.98 0.67 o -3 1 3 1280.17 1365.59 9.59 o -2 1 3 921.33 962.78 6.03 o -1 1 3 872.63 813.46 4.84 o 0 1 3 233.18 219.77 2.48 o 1 1 3 140.26 137.81 1.45 o 2 1 3 178.46 173.30 1.89 o 3 1 3 59.83 55.60 0.97 o 4 1 3 0.44 0.99 0.52 o 5 1 3 297.02 320.12 10.67 o 6 1 3 9.77 8.46 1.40 o -6 2 3 0.81 0.35 1.26 o -5 2 3 22.74 22.08 1.35 o -4 2 3 72.45 76.52 1.43 o -3 2 3 35.00 37.44 0.68 o -2 2 3 348.72 414.94 2.88 o -1 2 3 1759.33 1666.99 10.35 o 0 2 3 1012.37 896.37 7.35 o 1 2 3 641.31 658.52 4.78 o 2 2 3 41.02 46.80 0.93 o 3 2 3 140.02 160.58 2.19 o 4 2 3 28.84 22.91 0.91 o 5 2 3 0.35 0.44 0.81 o 6 2 3 315.34 324.71 13.02 o -6 3 3 6.88 7.54 1.48 o -5 3 3 1.17 0.00 0.99 o -4 3 3 0.21 0.82 0.45 o -3 3 3 23.20 23.57 0.54 o -2 3 3 24.10 30.37 0.48 o -1 3 3 29.35 25.20 0.35 o 0 3 3 610.99 599.85 5.06 o 1 3 3 449.62 496.24 3.64 o 2 3 3 1388.85 1516.36 10.21 o 3 3 3 34.31 28.79 0.68 o 4 3 3 26.46 23.73 0.97 o 5 3 3 1.63 0.74 1.13 o -5 4 3 2.12 2.62 1.33 o -4 4 3 37.60 35.40 1.02 o -3 4 3 10.37 10.06 0.77 o -2 4 3 33.83 28.75 0.50 o -1 4 3 47.47 45.68 0.51 o 0 4 3 59.48 67.74 0.96 o 1 4 3 482.12 501.98 4.03 o 2 4 3 179.17 177.92 3.15 o 3 4 3 5.05 4.99 0.65 o 4 4 3 10.18 9.33 1.15 o 5 4 3 3.06 2.89 0.92 o -5 5 3 54.65 58.60 2.49 o -4 5 3 8.18 6.23 0.78 o -3 5 3 97.42 102.71 1.56 o -2 5 3 0.90 0.89 0.29 o -1 5 3 2.60 0.61 0.24 o 0 5 3 578.12 594.66 4.36 o 1 5 3 30.41 37.95 0.54 o 2 5 3 570.89 601.63 7.62 o 3 5 3 125.65 119.61 2.06 o 4 5 3 30.21 27.49 1.59 o 5 5 3 15.08 17.19 1.85 o -5 6 3 59.81 70.79 3.24 o -4 6 3 42.60 39.82 1.37 o -3 6 3 0.39 1.23 0.41 o -2 6 3 22.34 19.92 0.52 o -1 6 3 202.80 208.55 2.42 o 0 6 3 245.21 283.67 3.20 o 1 6 3 74.16 88.57 1.41 o 2 6 3 640.30 700.99 8.49 o 3 6 3 721.10 728.51 11.43 o 4 6 3 273.60 264.40 6.95 o 5 6 3 61.77 56.61 3.77 o -5 7 3 1.35 -0.51 1.25 o -4 7 3 5.37 4.52 1.23 o -3 7 3 0.03 0.78 0.45 o -2 7 3 14.05 14.49 0.77 o -1 7 3 15.64 13.98 0.43 o 0 7 3 3.74 3.10 0.26 o 1 7 3 19.36 21.16 0.62 o 2 7 3 6.36 6.26 0.41 o 3 7 3 136.18 136.29 3.91 o 4 7 3 363.48 393.45 13.72 o -4 8 3 0.22 -0.25 0.94 o -3 8 3 11.25 10.94 0.84 o -2 8 3 33.20 33.70 0.86 o -1 8 3 1.58 1.75 0.67 o 0 8 3 20.74 19.19 0.52 o 1 8 3 1.49 0.53 0.39 o 2 8 3 8.15 8.89 0.94 o 3 8 3 1.08 -0.80 1.04 o 4 8 3 100.77 96.35 6.75 o -4 9 3 0.12 -0.69 1.39 o -3 9 3 12.40 11.56 1.05 o -2 9 3 30.26 25.16 0.87 o -1 9 3 93.03 92.48 2.15 o 0 9 3 33.89 33.84 0.97 o 1 9 3 25.98 23.94 0.79 o 2 9 3 19.79 18.84 1.12 o 3 9 3 6.68 11.13 2.02 o -3 10 3 0.11 -0.85 0.85 o -2 10 3 54.95 57.71 2.79 o -1 10 3 410.29 440.70 10.72 o 0 10 3 439.89 481.73 11.47 o 1 10 3 47.71 46.08 2.02 o 2 10 3 29.17 31.84 2.44 o 3 10 3 13.59 18.39 1.89 o -2 11 3 1.08 1.18 1.28 o -1 11 3 42.58 40.61 4.05 o 0 11 3 216.75 227.43 10.91 o 1 11 3 86.22 89.71 4.44 o 2 11 3 28.46 29.71 2.05 o -6 0 4 5.89 5.84 1.92 o -4 0 4 0.92 2.34 0.60 o -2 0 4 654.58 707.23 6.54 o 0 0 4 1171.56 1116.57 15.95 o 2 0 4 1093.59 1097.64 11.65 o 4 0 4 369.75 380.74 7.95 o 6 0 4 86.09 75.82 4.48 o -6 1 4 1.05 0.96 1.41 o -5 1 4 12.72 11.68 0.81 o -4 1 4 3.54 3.99 0.43 o -3 1 4 214.99 241.06 2.02 o -2 1 4 259.69 260.60 1.87 o -1 1 4 0.02 -0.18 0.24 o 0 1 4 161.12 157.92 1.59 o 1 1 4 1295.08 1236.93 9.16 o 2 1 4 993.88 1085.54 8.67 o 3 1 4 255.24 267.71 3.40 o 4 1 4 22.80 22.76 0.88 o 5 1 4 3.73 4.16 1.02 o 6 1 4 18.76 18.55 2.02 o -6 2 4 4.22 3.58 1.30 o -5 2 4 32.58 31.51 1.41 o -4 2 4 7.75 9.06 0.47 o -3 2 4 0.14 -0.33 0.40 o -2 2 4 0.84 1.50 0.28 o -1 2 4 357.27 354.59 2.34 o 0 2 4 485.03 460.58 4.02 o 1 2 4 57.36 43.11 0.64 o 2 2 4 313.25 310.42 2.69 o 3 2 4 15.95 13.12 0.85 o 4 2 4 18.92 17.58 0.86 o 5 2 4 0.15 3.22 1.19 o -6 3 4 11.05 11.16 1.59 o -5 3 4 0.02 -0.96 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