#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181083 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/63/2216371.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_2216371_Fobs loop_ _publ_author_name '\"Ozek, Arzu' 'B\"uy\"ukg\"ung\"or, Orhan' 'Ilkimen, Halil' 'Yenikaya, Cengiz' _publ_section_title ; (1Z,2E)-2-(Hydroxyimino)-N-p-tolylacetamide oxime ; _journal_coeditor_code CI2513 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4738 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 126.596 _cell_angle_gamma 90.000 _cell_length_a 9.0031 _cell_length_b 19.3525 _cell_length_c 6.9742 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7824 _cod_data_source_file ci2513Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\NURGUN4_DENE\NURGUN4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.83 _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+1/2' 'x+1/2, y+1/2, 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 47449.04 42085.09 627.89 o 4 0 0 2409.16 2284.45 26.23 o 6 0 0 133.49 122.51 2.00 o 8 0 0 12.85 10.48 1.90 o 1 1 0 2730.97 2872.60 16.48 o 3 1 0 1248.54 1292.29 12.11 o 5 1 0 146.25 161.18 2.58 o 7 1 0 14.98 13.77 1.30 o 9 1 0 3.66 4.86 1.61 o 2 2 0 1983.75 1940.28 13.35 o 4 2 0 317.62 283.95 1.72 o 6 2 0 0.67 3.25 1.25 o 8 2 0 12.39 14.21 1.38 o 1 3 0 254.63 253.39 3.13 o 3 3 0 253.10 258.27 1.85 o 5 3 0 240.21 242.79 1.51 o 7 3 0 33.27 30.40 1.32 o 9 3 0 2.94 3.27 1.47 o 0 4 0 3916.35 3373.31 240.38 o 2 4 0 2844.16 2812.28 23.72 o 4 4 0 403.73 442.80 2.67 o 6 4 0 1.22 1.64 1.23 o 8 4 0 17.76 20.11 1.32 o 1 5 0 545.56 545.61 12.41 o 3 5 0 121.08 120.77 1.57 o 5 5 0 23.56 25.12 1.16 o 7 5 0 12.83 13.92 1.18 o 9 5 0 1.83 2.29 1.69 o 0 6 0 1310.74 1216.74 79.04 o 2 6 0 947.12 917.07 12.22 o 4 6 0 259.79 246.60 2.12 o 6 6 0 58.47 59.75 1.26 o 8 6 0 18.05 19.78 1.27 o 1 7 0 296.95 252.15 7.48 o 3 7 0 269.59 263.65 3.80 o 5 7 0 52.82 57.59 1.38 o 7 7 0 1.31 1.76 1.18 o 0 8 0 861.21 746.43 45.25 o 2 8 0 525.98 529.36 11.21 o 4 8 0 73.48 78.32 1.27 o 6 8 0 2.27 1.69 1.14 o 8 8 0 2.65 3.04 1.25 o 1 9 0 17.76 18.07 1.33 o 3 9 0 2.36 5.68 1.27 o 5 9 0 5.31 6.89 1.17 o 7 9 0 10.26 11.08 1.20 o 0 10 0 646.70 625.53 34.85 o 2 10 0 289.61 324.56 8.57 o 4 10 0 16.86 20.55 1.17 o 6 10 0 1.36 3.07 1.13 o 8 10 0 0.23 1.25 1.24 o 1 11 0 929.75 898.93 29.05 o 3 11 0 149.39 150.64 3.85 o 5 11 0 49.94 51.51 1.64 o 7 11 0 22.96 22.37 1.18 o 0 12 0 861.84 873.43 44.45 o 2 12 0 458.40 481.29 14.34 o 4 12 0 109.18 118.83 3.59 o 6 12 0 2.90 3.95 1.12 o 8 12 0 3.30 3.20 1.29 o 1 13 0 137.56 135.45 4.23 o 3 13 0 52.08 48.65 1.47 o 5 13 0 6.60 7.01 1.10 o 7 13 0 15.20 14.73 1.19 o 0 14 0 4.52 6.03 1.76 o 2 14 0 83.47 66.72 2.24 o 4 14 0 247.40 235.41 7.67 o 6 14 0 153.27 142.16 4.48 o 1 15 0 22.52 26.58 1.42 o 3 15 0 14.80 15.26 1.17 o 5 15 0 0.59 3.38 1.08 o 7 15 0 0.88 -0.34 1.23 o 0 16 0 62.28 67.94 4.43 o 2 16 0 92.51 88.44 2.66 o 4 16 0 49.56 43.78 1.35 o 6 16 0 21.50 17.63 1.11 o 1 17 0 245.21 237.06 6.76 o 3 17 0 75.04 76.99 2.49 o 5 17 0 9.55 10.20 1.04 o 0 18 0 44.42 45.29 2.42 o 2 18 0 225.98 225.73 5.98 o 4 18 0 183.38 185.30 7.08 o 6 18 0 18.38 19.30 1.19 o 1 19 0 226.45 216.15 4.63 o 3 19 0 132.22 135.07 4.31 o 5 19 0 41.91 45.74 2.73 o 0 20 0 11.10 11.09 1.48 o 2 20 0 30.16 31.52 1.09 o 4 20 0 8.37 8.14 1.35 o 1 21 0 26.32 31.97 1.39 o 3 21 0 61.58 66.97 1.50 o 0 22 0 3.35 1.94 1.45 o 2 22 0 6.79 7.05 1.09 o 4 22 0 27.52 25.90 1.27 o 1 23 0 16.52 23.93 1.34 o 3 23 0 10.25 10.04 1.64 o 0 24 0 0.47 -0.86 1.51 o 2 24 0 12.21 16.47 2.14 o -9 1 1 7.16 7.70 1.74 o -7 1 1 290.95 297.99 3.31 o -5 1 1 1697.37 1730.40 11.49 o -3 1 1 2389.23 2364.32 19.67 o -1 1 1 3775.29 3719.33 61.02 o 1 1 1 5084.21 5290.54 33.59 o 3 1 1 365.32 429.47 2.88 o 5 1 1 8.55 8.74 1.07 o 7 1 1 1.19 2.02 1.16 o -8 2 1 61.20 54.98 1.64 o -6 2 1 318.27 298.95 3.16 o -4 2 1 1492.43 1472.58 13.39 o -2 2 1 3740.16 3588.53 98.43 o 0 2 1 5020.19 5191.71 53.04 o 2 2 1 1854.54 1955.12 14.78 o 4 2 1 144.32 150.33 1.22 o 6 2 1 41.77 39.51 1.22 o 8 2 1 10.95 11.86 1.24 o -9 3 1 51.88 50.40 1.90 o -7 3 1 77.64 75.75 1.55 o -5 3 1 45.65 57.49 1.96 o -3 3 1 242.43 272.29 5.24 o -1 3 1 1077.61 1021.46 28.15 o 1 3 1 6819.95 6654.34 68.60 o 3 3 1 2313.46 2331.68 13.01 o 5 3 1 212.64 218.62 2.28 o 7 3 1 2.97 3.92 1.20 o -8 4 1 13.17 15.63 1.51 o -6 4 1 61.40 59.91 1.61 o -4 4 1 274.02 264.06 2.34 o -2 4 1 1804.22 1645.14 54.17 o 0 4 1 3270.92 3262.74 50.11 o 2 4 1 734.67 737.97 7.10 o 4 4 1 11.43 13.71 1.14 o 6 4 1 15.58 15.66 1.11 o 8 4 1 3.26 3.07 1.26 o -9 5 1 50.31 49.18 1.62 o -7 5 1 150.73 152.53 1.59 o -5 5 1 638.93 630.91 6.70 o -3 5 1 2951.44 2927.35 54.71 o -1 5 1 2819.46 2683.95 93.76 o 1 5 1 47.87 51.48 1.41 o 3 5 1 615.71 620.44 5.83 o 5 5 1 136.93 138.34 1.22 o 7 5 1 5.78 6.71 1.16 o -8 6 1 2.83 3.94 1.30 o -6 6 1 160.14 170.21 2.00 o -4 6 1 1609.57 1643.99 24.10 o -2 6 1 3703.95 3415.63 123.36 o 0 6 1 959.91 946.06 21.45 o 2 6 1 170.21 195.37 2.27 o 4 6 1 36.55 37.62 1.14 o 6 6 1 12.43 15.12 1.12 o 8 6 1 1.46 1.78 1.20 o -9 7 1 3.19 4.17 1.39 o -7 7 1 36.07 35.21 1.33 o -5 7 1 144.73 121.44 1.44 o -3 7 1 228.32 202.89 4.99 o -1 7 1 732.92 750.59 26.54 o 1 7 1 387.71 372.27 5.28 o 3 7 1 7.47 6.24 1.13 o 5 7 1 9.13 10.38 1.03 o 7 7 1 1.77 1.95 1.14 o -8 8 1 21.99 22.97 1.30 o -6 8 1 68.80 67.23 1.37 o -4 8 1 258.70 276.35 4.77 o -2 8 1 1327.04 1296.19 45.95 o 0 8 1 1773.83 1780.00 49.55 o 2 8 1 271.14 265.00 3.32 o 4 8 1 3.63 4.56 1.09 o 6 8 1 4.37 5.17 1.07 o -9 9 1 4.71 5.16 1.44 o -7 9 1 28.31 30.94 1.29 o -5 9 1 21.88 25.16 1.37 o -3 9 1 283.94 287.89 7.94 o -1 9 1 429.86 489.93 17.33 o 1 9 1 111.21 113.16 1.97 o 3 9 1 72.33 63.66 1.36 o 5 9 1 6.14 6.46 1.06 o 7 9 1 5.80 5.60 1.19 o -8 10 1 30.97 31.48 1.33 o -6 10 1 239.31 222.71 4.27 o -4 10 1 862.39 827.55 23.43 o -2 10 1 989.43 1007.90 33.05 o 0 10 1 475.76 493.54 15.28 o 2 10 1 270.92 270.99 5.89 o 4 10 1 70.25 69.43 1.14 o 6 10 1 18.00 19.49 1.10 o -7 11 1 8.63 11.66 1.22 o -5 11 1 134.79 132.55 3.36 o -3 11 1 145.75 146.36 3.40 o -1 11 1 40.49 39.05 2.30 o 1 11 1 162.18 145.81 3.50 o 3 11 1 81.63 75.69 1.35 o 5 11 1 39.67 39.17 1.13 o 7 11 1 19.38 24.94 1.20 o -8 12 1 9.32 9.10 1.32 o -6 12 1 57.69 57.32 2.39 o -4 12 1 122.39 132.69 3.40 o -2 12 1 48.49 55.41 2.44 o 0 12 1 45.66 45.43 1.65 o 2 12 1 84.18 90.10 1.30 o 4 12 1 36.70 39.98 1.10 o 6 12 1 9.28 9.70 1.12 o -7 13 1 12.42 15.20 1.24 o -5 13 1 81.82 81.68 2.15 o -3 13 1 62.23 66.84 2.13 o -1 13 1 30.00 26.51 1.26 o 1 13 1 152.06 126.33 3.57 o 3 13 1 100.08 94.67 2.65 o 5 13 1 53.02 51.75 1.28 o 7 13 1 20.04 13.60 2.82 o -8 14 1 3.33 3.50 1.32 o -6 14 1 9.49 8.99 1.14 o -4 14 1 68.23 64.33 1.93 o -2 14 1 201.04 190.10 5.55 o 0 14 1 100.69 103.72 2.44 o 2 14 1 36.41 36.21 1.39 o 4 14 1 30.14 30.01 1.25 o 6 14 1 2.87 2.40 1.12 o -7 15 1 1.71 1.63 1.18 o -5 15 1 0.33 2.19 1.20 o -3 15 1 203.01 212.78 5.59 o -1 15 1 748.73 704.87 21.83 o 1 15 1 516.03 484.31 12.45 o 3 15 1 101.99 97.53 2.28 o 5 15 1 66.10 65.13 2.10 o -6 16 1 10.19 6.97 1.13 o -4 16 1 43.34 40.33 1.39 o -2 16 1 182.83 175.22 4.10 o 0 16 1 268.76 261.99 7.39 o 2 16 1 96.90 95.15 2.79 o 4 16 1 14.23 13.54 1.34 o 6 16 1 1.50 1.35 1.17 o -7 17 1 1.83 2.40 1.16 o -5 17 1 77.26 73.77 2.52 o -3 17 1 334.36 309.79 6.99 o -1 17 1 347.80 323.40 9.06 o 1 17 1 141.87 143.22 4.24 o 3 17 1 31.95 31.61 1.07 o 5 17 1 14.84 19.13 1.09 o -6 18 1 15.94 12.67 1.36 o -4 18 1 0.52 0.85 1.07 o -2 18 1 26.94 33.73 1.47 o 0 18 1 19.77 23.59 1.42 o 2 18 1 49.49 50.10 1.78 o 4 18 1 56.29 52.41 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o -3 1 2 2658.68 2677.92 94.53 o -1 1 2 881.58 875.86 5.87 o 1 1 2 108.10 117.98 2.52 o 3 1 2 97.54 105.16 1.07 o 5 1 2 13.19 14.15 1.12 o 7 1 2 2.71 4.25 1.26 o -10 2 2 1.50 1.92 1.97 o -8 2 2 12.80 15.59 1.75 o -6 2 2 411.73 427.84 11.34 o -4 2 2 1755.99 1708.36 40.94 o -2 2 2 777.56 740.82 13.10 o 0 2 2 414.71 435.60 3.45 o 2 2 2 241.06 286.03 2.16 o 4 2 2 81.82 90.47 1.16 o 6 2 2 34.04 36.73 1.11 o -9 3 2 27.98 26.14 2.02 o -7 3 2 109.24 107.76 2.27 o -5 3 2 59.88 56.95 1.64 o -3 3 2 261.79 242.03 6.83 o -1 3 2 690.09 662.42 8.01 o 1 3 2 467.65 478.04 4.29 o 3 3 2 357.85 342.03 7.62 o 5 3 2 72.08 70.72 1.20 o 7 3 2 12.34 14.33 1.31 o -10 4 2 54.98 47.54 1.94 o -8 4 2 188.83 181.62 23.32 o -6 4 2 105.34 118.35 5.83 o -4 4 2 280.82 225.93 5.36 o -2 4 2 1518.58 1451.40 34.21 o 0 4 2 857.72 814.72 15.84 o 2 4 2 833.19 842.08 6.01 o 4 4 2 278.70 282.76 2.84 o 6 4 2 27.33 25.10 1.11 o -9 5 2 34.51 36.90 1.85 o -7 5 2 52.45 55.84 1.48 o -5 5 2 84.68 86.48 1.73 o -3 5 2 340.67 323.58 13.65 o -1 5 2 754.02 671.60 10.77 o 1 5 2 1012.73 1061.17 8.14 o 3 5 2 253.54 263.53 2.49 o 5 5 2 9.04 7.12 1.05 o 7 5 2 2.62 1.38 1.16 o -10 6 2 15.01 15.69 1.88 o -8 6 2 67.33 73.30 1.64 o -6 6 2 73.33 68.12 1.43 o -4 6 2 172.30 162.32 3.88 o -2 6 2 1017.27 1016.88 31.40 o 0 6 2 377.53 387.96 4.67 o 2 6 2 59.68 67.17 1.18 o 4 6 2 103.67 104.16 2.06 o 6 6 2 19.19 18.92 1.06 o -9 7 2 2.51 4.80 1.70 o -7 7 2 16.51 17.03 1.34 o -5 7 2 189.26 167.71 4.09 o -3 7 2 1046.60 1060.31 36.44 o -1 7 2 1010.51 1164.33 22.69 o 1 7 2 576.80 638.57 7.09 o 3 7 2 447.29 436.81 5.07 o 5 7 2 165.76 152.70 2.39 o 7 7 2 28.81 24.66 1.16 o -10 8 2 6.21 3.80 2.71 o -8 8 2 83.06 84.51 1.76 o -6 8 2 172.37 173.36 3.96 o -4 8 2 38.45 42.50 1.48 o -2 8 2 953.34 1026.51 34.00 o 0 8 2 490.66 497.51 7.54 o 2 8 2 32.87 29.40 1.13 o 4 8 2 164.82 156.79 2.00 o 6 8 2 42.64 38.62 1.10 o -9 9 2 40.64 41.14 1.56 o -7 9 2 142.51 146.63 3.09 o -5 9 2 355.95 346.30 8.95 o -3 9 2 666.97 690.58 22.60 o -1 9 2 387.92 386.37 9.76 o 1 9 2 80.98 71.30 1.15 o 3 9 2 86.04 88.92 1.30 o 5 9 2 34.03 33.03 1.75 o -8 10 2 15.99 19.88 1.35 o -6 10 2 0.98 4.67 1.24 o -4 10 2 81.37 74.04 2.13 o -2 10 2 82.19 84.51 2.35 o 0 10 2 733.91 753.48 14.02 o 2 10 2 655.48 669.05 7.23 o 4 10 2 108.47 110.04 1.70 o 6 10 2 11.26 10.20 1.11 o -9 11 2 14.48 13.17 1.50 o -7 11 2 19.70 21.67 1.26 o -5 11 2 16.80 14.44 1.28 o -3 11 2 25.81 30.92 1.32 o -1 11 2 104.27 124.74 3.34 o 1 11 2 132.82 145.99 2.87 o 3 11 2 78.45 78.02 1.08 o 5 11 2 20.07 18.20 1.06 o -8 12 2 13.89 12.95 1.37 o -6 12 2 18.02 22.40 1.32 o -4 12 2 102.17 97.38 1.52 o -2 12 2 111.20 111.08 3.49 o 0 12 2 297.39 293.77 6.93 o 2 12 2 139.37 142.73 3.16 o 4 12 2 17.04 16.38 1.01 o 6 12 2 3.26 3.09 1.16 o -9 13 2 18.86 19.50 1.48 o -7 13 2 17.01 19.73 1.27 o -5 13 2 29.71 29.42 1.75 o -3 13 2 58.31 64.94 2.20 o -1 13 2 104.69 119.86 3.96 o 1 13 2 199.14 200.81 5.31 o 3 13 2 45.29 45.43 1.24 o 5 13 2 1.33 1.78 1.08 o -8 14 2 8.40 9.69 1.27 o -6 14 2 4.04 5.69 1.21 o -4 14 2 95.34 98.77 1.97 o -2 14 2 298.59 289.56 8.91 o 0 14 2 206.18 188.38 4.93 o 2 14 2 74.32 70.64 2.25 o 4 14 2 19.31 19.58 1.04 o -7 15 2 4.58 6.13 1.21 o -5 15 2 39.52 38.50 1.52 o -3 15 2 440.67 416.74 11.30 o -1 15 2 1152.17 1068.06 33.85 o 1 15 2 639.44 615.90 13.12 o 3 15 2 77.42 74.43 2.05 o 5 15 2 1.97 1.60 1.06 o -8 16 2 10.29 9.11 1.35 o -6 16 2 59.22 58.24 1.57 o -4 16 2 126.64 125.15 2.18 o -2 16 2 387.51 374.64 11.30 o 0 16 2 557.88 536.32 12.72 o 2 16 2 205.88 200.02 5.06 o 4 16 2 22.30 21.70 1.22 o -7 17 2 16.62 17.37 1.29 o -5 17 2 74.74 72.70 1.67 o -3 17 2 120.15 114.66 3.11 o -1 17 2 99.54 94.18 3.09 o 1 17 2 131.93 130.46 3.75 o 3 17 2 76.17 75.71 2.04 o -6 18 2 3.60 4.29 1.13 o -4 18 2 22.12 18.70 1.13 o -2 18 2 65.43 52.87 1.94 o 0 18 2 25.81 26.29 1.28 o 2 18 2 61.27 63.33 1.38 o 4 18 2 49.68 52.55 2.03 o -7 19 2 5.75 3.02 1.89 o -5 19 2 20.54 16.09 1.13 o -3 19 2 70.34 66.18 1.68 o -1 19 2 71.93 75.23 2.84 o 1 19 2 24.54 24.98 1.68 o 3 19 2 7.61 10.11 1.07 o -6 20 2 15.48 13.01 1.18 o -4 20 2 64.15 62.51 1.86 o -2 20 2 107.18 100.53 3.04 o 0 20 2 28.17 26.77 1.11 o 2 20 2 3.70 3.38 1.05 o -5 21 2 23.45 24.19 1.17 o -3 21 2 2.12 2.80 1.09 o -1 21 2 8.74 9.37 1.05 o 1 21 2 6.07 10.02 1.29 o -4 22 2 10.59 11.33 1.08 o -2 22 2 22.72 23.24 1.08 o 0 22 2 53.61 55.16 2.64 o 2 22 2 30.85 32.14 1.57 o -3 23 2 0.03 2.87 1.10 o -1 23 2 0.46 0.39 1.07 o 1 23 2 11.43 9.64 2.42 o -2 24 2 1.24 2.02 3.38 o -11 1 3 4.30 0.70 4.78 o -9 1 3 3.47 3.35 1.58 o -7 1 3 13.38 14.73 1.42 o -5 1 3 188.40 229.08 4.68 o -3 1 3 244.11 264.18 3.73 o -1 1 3 261.85 283.89 2.52 o 1 1 3 166.34 158.01 2.01 o 3 1 3 51.20 48.41 1.19 o 5 1 3 19.86 20.77 1.10 o -10 2 3 6.90 4.43 1.25 o -8 2 3 2.57 3.29 1.50 o -6 2 3 23.87 35.81 1.48 o -4 2 3 278.99 324.49 9.26 o -2 2 3 921.58 936.25 9.08 o 0 2 3 700.24 713.49 7.34 o 2 2 3 191.36 199.41 1.80 o 4 2 3 34.20 35.55 0.96 o 6 2 3 2.38 4.56 1.18 o -9 3 3 0.23 2.09 1.58 o -7 3 3 8.22 7.69 1.57 o -5 3 3 201.96 234.15 5.23 o -3 3 3 898.91 977.15 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