#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231334.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_2231334_Fobs loop_ _publ_author_name 'Ceylan, \"Umit' 'Tanak, Hasan' 'G\"um\"u\,s, S\"umeyye' 'A\(gar, Erbil' _publ_section_title ; 2-Ethyl-N-[(5-nitrothiophen-2-yl)methylidene]aniline ; _journal_coeditor_code VM2106 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2004 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.589 _cell_angle_gamma 90.000 _cell_length_a 11.3578 _cell_length_b 7.4923 _cell_length_c 14.9676 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file vm2106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' umitcey4 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.02 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 3155.08 3541.98 88.86 o 2 0 0 11941.63 12482.46 541.88 o 3 0 0 462.59 456.83 8.96 o 4 0 0 990.60 1014.94 24.09 o 5 0 0 3265.18 3316.54 84.56 o 6 0 0 2126.32 2161.37 60.58 o 7 0 0 402.36 459.77 18.36 o 8 0 0 85.72 79.14 2.01 o 9 0 0 58.55 53.42 1.54 o 10 0 0 63.28 64.64 2.15 o 11 0 0 44.57 36.99 2.35 o 12 0 0 9.01 7.87 1.02 o 13 0 0 152.53 177.78 5.90 o 1 1 0 553.28 582.24 5.08 o 2 1 0 126.37 137.19 1.77 o 3 1 0 15.62 11.40 0.97 o 4 1 0 45.68 55.94 1.07 o 5 1 0 75.94 83.09 1.46 o 6 1 0 62.71 53.13 0.88 o 7 1 0 1343.64 1344.81 14.89 o 8 1 0 79.94 75.70 0.83 o 9 1 0 0.00 -0.05 0.67 o 10 1 0 44.32 42.26 0.79 o 11 1 0 163.02 169.00 2.77 o 12 1 0 24.64 26.70 0.76 o 13 1 0 26.92 24.55 1.40 o 0 2 0 3628.77 3687.48 16.83 o 1 2 0 3827.90 3803.27 83.65 o 2 2 0 148.44 146.01 1.72 o 3 2 0 1194.38 1213.36 11.78 o 4 2 0 631.71 668.15 4.62 o 5 2 0 78.87 71.30 1.13 o 6 2 0 2.49 1.72 0.73 o 7 2 0 125.34 121.32 1.64 o 8 2 0 50.96 52.41 0.84 o 9 2 0 132.92 136.10 1.43 o 10 2 0 182.00 187.43 2.56 o 11 2 0 9.20 9.38 0.76 o 12 2 0 52.97 52.32 1.02 o 13 2 0 11.70 8.71 0.92 o 1 3 0 500.40 528.11 6.06 o 2 3 0 553.27 563.99 8.38 o 3 3 0 224.61 243.50 1.65 o 4 3 0 65.44 69.44 1.27 o 5 3 0 24.41 26.79 1.03 o 6 3 0 0.90 1.00 0.92 o 7 3 0 4.70 5.71 0.90 o 8 3 0 12.38 13.31 0.81 o 9 3 0 8.15 7.92 0.74 o 10 3 0 1.31 1.97 0.72 o 11 3 0 4.83 5.75 0.97 o 12 3 0 5.58 6.26 0.78 o 13 3 0 11.67 11.73 0.95 o 0 4 0 3479.26 3709.12 79.81 o 1 4 0 106.60 112.57 1.68 o 2 4 0 34.64 37.25 1.08 o 3 4 0 304.93 301.97 2.71 o 4 4 0 74.31 79.28 1.26 o 5 4 0 356.78 402.21 2.04 o 6 4 0 75.51 75.89 1.19 o 7 4 0 16.09 18.23 1.14 o 8 4 0 65.56 63.93 1.61 o 9 4 0 13.66 13.69 0.88 o 10 4 0 76.55 73.37 1.19 o 11 4 0 16.96 15.33 0.88 o 12 4 0 1.26 1.23 1.05 o 1 5 0 52.34 54.50 1.19 o 2 5 0 82.73 71.94 1.36 o 3 5 0 151.89 154.77 2.42 o 4 5 0 18.74 19.98 0.87 o 5 5 0 2.09 3.09 0.93 o 6 5 0 127.41 133.11 2.54 o 7 5 0 241.19 241.14 3.56 o 8 5 0 5.56 5.60 1.05 o 9 5 0 80.36 80.73 1.99 o 10 5 0 1.70 2.29 0.92 o 11 5 0 129.67 123.57 5.04 o 0 6 0 226.96 235.45 5.55 o 1 6 0 106.83 107.68 1.41 o 2 6 0 29.29 33.62 1.22 o 3 6 0 21.47 22.42 1.11 o 4 6 0 167.77 176.04 2.36 o 5 6 0 125.22 125.05 2.10 o 6 6 0 65.87 68.24 1.12 o 7 6 0 0.35 1.87 0.92 o 8 6 0 33.63 30.61 1.17 o 9 6 0 31.54 33.44 1.10 o 10 6 0 32.92 34.35 2.60 o 1 7 0 22.83 23.89 1.15 o 2 7 0 1.88 3.60 1.04 o 3 7 0 3.14 3.39 0.78 o 4 7 0 1.00 2.00 0.90 o 5 7 0 0.02 1.16 0.88 o 6 7 0 32.12 33.03 1.36 o 7 7 0 93.56 100.64 1.98 o 8 7 0 46.11 43.18 3.73 o 9 7 0 5.48 5.05 1.20 o 0 8 0 10.12 12.38 1.63 o 1 8 0 2.40 3.65 1.12 o 2 8 0 0.00 1.06 1.13 o 3 8 0 0.06 1.43 0.82 o 4 8 0 15.82 15.51 1.13 o 5 8 0 38.82 41.36 2.20 o 6 8 0 0.01 2.82 1.12 o 1 9 0 3.53 4.33 1.24 o 2 9 0 3.44 5.50 1.24 o 3 9 0 6.68 6.28 1.02 o -13 1 1 25.41 25.47 0.96 o -12 1 1 3.02 3.86 0.89 o -11 1 1 1.66 1.28 0.71 o -10 1 1 41.37 43.51 0.90 o -9 1 1 17.02 16.07 0.71 o -8 1 1 350.43 336.90 3.50 o -7 1 1 64.74 68.85 0.85 o -6 1 1 42.63 43.98 0.98 o -5 1 1 168.07 197.89 3.63 o -4 1 1 863.43 883.70 13.83 o -3 1 1 7.17 4.43 0.91 o -2 1 1 3559.55 3774.70 42.10 o -1 1 1 128.13 121.58 1.79 o 0 1 1 248.66 269.85 5.52 o 1 1 1 2.62 1.94 1.97 o 2 1 1 927.59 994.06 4.43 o 3 1 1 45.11 57.69 1.12 o 4 1 1 194.60 202.87 1.86 o 5 1 1 208.74 196.33 2.71 o 6 1 1 370.14 376.05 2.36 o 7 1 1 6.71 7.44 0.79 o 8 1 1 0.29 0.02 0.71 o 9 1 1 126.46 108.37 1.23 o 10 1 1 170.79 170.69 1.62 o 11 1 1 4.50 6.51 0.83 o 12 1 1 3.54 5.20 0.72 o 13 1 1 18.93 16.83 0.82 o -13 2 1 0.52 2.99 0.84 o -12 2 1 17.24 17.33 0.77 o -11 2 1 1.47 2.19 0.68 o -10 2 1 3.68 3.29 0.75 o -9 2 1 0.04 1.93 0.71 o -8 2 1 11.87 14.60 0.69 o -7 2 1 142.65 140.56 2.29 o -6 2 1 1760.83 1816.45 29.83 o -5 2 1 2166.97 2274.52 49.16 o -4 2 1 233.33 254.91 1.60 o -3 2 1 84.18 71.84 1.12 o -2 2 1 222.84 238.18 3.83 o -1 2 1 38816.50 36202.74 239.76 o 0 2 1 19087.43 18263.96 227.70 o 1 2 1 6679.40 6932.56 59.92 o 2 2 1 8.84 7.01 1.83 o 3 2 1 12.10 11.48 1.23 o 4 2 1 1241.89 1257.41 11.21 o 5 2 1 1126.89 1190.94 21.43 o 6 2 1 22.16 29.10 0.90 o 7 2 1 965.07 961.01 9.72 o 8 2 1 111.58 104.04 0.98 o 9 2 1 9.40 10.66 0.69 o 10 2 1 233.70 225.22 1.82 o 11 2 1 96.81 91.70 1.02 o 12 2 1 26.28 30.96 0.91 o 13 2 1 156.31 162.40 4.98 o -13 3 1 41.66 45.29 1.42 o -12 3 1 106.80 104.59 2.67 o -11 3 1 9.74 9.37 0.78 o -10 3 1 57.41 51.48 0.86 o -9 3 1 99.12 96.57 1.40 o -8 3 1 408.10 403.93 4.85 o -7 3 1 244.86 239.97 3.19 o -6 3 1 27.87 29.80 1.01 o -5 3 1 40.67 48.95 1.08 o -4 3 1 11.55 6.34 0.77 o -3 3 1 759.05 700.43 5.27 o -2 3 1 217.37 203.23 3.59 o -1 3 1 10.14 9.16 1.00 o 0 3 1 469.04 436.88 4.32 o 1 3 1 0.71 2.87 1.12 o 2 3 1 58.79 57.34 1.34 o 3 3 1 34.95 33.26 1.15 o 4 3 1 48.33 43.36 1.09 o 5 3 1 139.93 128.39 2.42 o 6 3 1 1683.47 1623.84 35.08 o 7 3 1 63.88 58.44 1.11 o 8 3 1 7.28 7.50 0.88 o 9 3 1 0.94 3.14 0.75 o 10 3 1 359.62 368.01 3.62 o 11 3 1 175.17 176.38 2.67 o 12 3 1 24.77 25.21 1.05 o -12 4 1 1.92 1.94 0.88 o -11 4 1 146.71 148.89 1.50 o -10 4 1 50.13 54.02 1.02 o -9 4 1 30.74 32.16 1.06 o -8 4 1 10.23 9.79 0.82 o -7 4 1 360.87 352.67 2.36 o -6 4 1 243.58 264.22 2.80 o -5 4 1 134.59 131.91 1.25 o -4 4 1 129.49 146.15 1.61 o -3 4 1 6.60 6.52 1.05 o -2 4 1 2531.35 2527.90 27.88 o -1 4 1 4228.93 4157.06 48.63 o 0 4 1 118.01 127.74 1.60 o 1 4 1 153.26 151.06 1.49 o 2 4 1 10.68 11.25 1.03 o 3 4 1 1042.61 1049.14 23.11 o 4 4 1 745.01 763.47 6.30 o 5 4 1 39.42 38.94 1.43 o 6 4 1 34.16 38.84 1.18 o 7 4 1 29.74 33.26 1.27 o 8 4 1 186.31 181.25 5.69 o 9 4 1 147.75 150.96 4.59 o 10 4 1 0.00 0.25 1.07 o 11 4 1 69.13 67.37 1.59 o 12 4 1 45.70 40.67 1.10 o -11 5 1 12.93 12.73 1.20 o -10 5 1 2.59 4.64 1.24 o -9 5 1 31.59 29.16 1.00 o -8 5 1 70.04 76.83 1.13 o -7 5 1 44.45 43.83 1.16 o -6 5 1 2.88 1.59 0.98 o -5 5 1 0.86 1.89 0.82 o -4 5 1 0.09 1.53 0.84 o -3 5 1 14.48 21.96 1.03 o -2 5 1 24.16 26.99 0.98 o -1 5 1 32.21 33.82 1.11 o 0 5 1 22.56 20.65 1.17 o 1 5 1 0.90 0.89 1.06 o 2 5 1 22.74 24.73 1.21 o 3 5 1 22.04 23.70 1.24 o 4 5 1 1.37 1.60 0.84 o 5 5 1 12.71 12.94 0.97 o 6 5 1 122.50 128.53 2.48 o 7 5 1 91.23 97.08 3.03 o 8 5 1 2.35 2.28 0.89 o 9 5 1 1.27 2.88 0.99 o 10 5 1 0.10 1.33 1.18 o 11 5 1 38.83 37.28 2.37 o -10 6 1 48.47 40.03 1.38 o -9 6 1 5.36 4.63 1.02 o -8 6 1 2.88 1.94 1.07 o -7 6 1 25.02 26.69 1.25 o -6 6 1 6.30 7.20 0.88 o -5 6 1 16.23 15.43 0.81 o -4 6 1 10.75 8.42 0.87 o -3 6 1 26.89 26.67 0.97 o -2 6 1 65.26 64.50 1.28 o -1 6 1 64.22 66.76 1.20 o 0 6 1 32.02 33.81 1.22 o 1 6 1 30.06 30.56 1.02 o 2 6 1 63.13 63.26 1.23 o 3 6 1 5.02 6.05 1.13 o 4 6 1 0.65 1.32 1.06 o 5 6 1 0.44 1.78 1.14 o 6 6 1 0.50 2.96 0.98 o 7 6 1 0.09 -0.26 1.04 o 8 6 1 3.75 5.62 1.57 o 9 6 1 54.56 52.42 2.77 o 10 6 1 10.58 7.95 1.20 o -9 7 1 5.51 5.17 1.19 o -8 7 1 16.41 13.74 1.05 o -7 7 1 14.12 16.26 1.14 o -6 7 1 11.02 12.30 1.13 o -5 7 1 1.81 1.76 0.94 o -4 7 1 0.73 2.56 0.97 o -3 7 1 5.43 3.67 0.86 o -2 7 1 0.00 0.38 0.94 o -1 7 1 30.21 28.48 1.21 o 0 7 1 12.60 14.39 1.03 o 1 7 1 0.05 1.04 0.97 o 2 7 1 0.92 1.51 1.03 o 3 7 1 7.89 8.36 1.14 o 4 7 1 2.87 3.02 0.95 o 5 7 1 6.84 7.07 1.21 o 6 7 1 75.34 68.80 2.52 o 7 7 1 4.80 6.03 1.25 o 8 7 1 0.34 -0.26 1.45 o -7 8 1 12.99 10.13 1.71 o -6 8 1 30.16 27.24 1.85 o -5 8 1 1.49 1.12 0.99 o -4 8 1 1.65 1.67 0.95 o -3 8 1 2.29 3.19 0.94 o -2 8 1 17.18 15.92 1.06 o -1 8 1 43.67 41.86 1.26 o 0 8 1 6.99 9.00 1.13 o 1 8 1 0.21 0.62 1.09 o 2 8 1 1.13 2.64 1.17 o 3 8 1 29.84 28.98 1.12 o 4 8 1 24.05 23.67 1.47 o 5 8 1 4.80 5.12 0.92 o 6 8 1 0.48 0.41 1.14 o -3 9 1 4.99 3.22 1.02 o -2 9 1 0.44 1.00 0.96 o -1 9 1 1.68 0.98 1.18 o 0 9 1 23.20 26.51 1.36 o 1 9 1 4.04 5.07 1.26 o 2 9 1 4.53 4.67 1.27 o -13 0 2 81.36 68.47 2.83 o -12 0 2 113.40 120.09 3.29 o -11 0 2 49.28 41.43 1.32 o -10 0 2 22.63 24.97 1.21 o -9 0 2 4.17 4.39 0.94 o -8 0 2 350.10 337.49 10.42 o -7 0 2 547.39 525.76 15.39 o -6 0 2 5414.59 5597.37 165.38 o -5 0 2 176.73 176.64 5.37 o -4 0 2 4798.49 4926.93 166.29 o -3 0 2 1374.56 1350.26 46.61 o -2 0 2 13569.54 13406.69 1149.98 o -1 0 2 14201.06 14085.50 1464.41 o 0 0 2 1239.13 1317.68 8.34 o 1 0 2 3772.04 3963.13 12.55 o 2 0 2 79.64 76.35 2.02 o 3 0 2 1841.24 1722.03 17.32 o 4 0 2 705.30 708.10 8.53 o 5 0 2 0.04 6.02 1.21 o 6 0 2 2046.06 2070.14 44.74 o 7 0 2 1732.55 1653.92 39.24 o 8 0 2 96.77 80.45 2.96 o 9 0 2 635.19 582.46 17.16 o 10 0 2 1004.07 948.35 23.75 o 11 0 2 30.84 36.17 1.17 o 12 0 2 164.77 188.50 3.24 o 13 0 2 78.12 81.26 1.96 o -13 1 2 65.62 66.92 1.07 o -12 1 2 2.67 2.79 0.83 o -11 1 2 114.55 113.54 2.27 o -10 1 2 98.48 90.55 1.74 o -9 1 2 244.48 237.84 3.78 o -8 1 2 312.00 290.08 4.11 o -7 1 2 35.55 35.43 0.83 o -6 1 2 93.37 115.76 2.12 o -5 1 2 4.24 0.88 0.69 o -4 1 2 922.94 896.86 15.09 o -3 1 2 915.39 853.54 3.29 o -2 1 2 1334.37 1359.34 8.23 o -1 1 2 151.59 147.51 1.63 o 0 1 2 207.86 241.85 3.63 o 1 1 2 211.74 197.91 2.63 o 2 1 2 769.80 763.47 3.90 o 3 1 2 11.53 12.33 1.16 o 4 1 2 347.59 340.51 2.25 o 5 1 2 3878.74 3944.35 39.13 o 6 1 2 91.19 108.14 1.07 o 7 1 2 245.54 248.43 1.87 o 8 1 2 1.01 1.69 0.78 o 9 1 2 502.29 497.57 3.61 o 10 1 2 278.57 303.30 4.36 o 11 1 2 27.78 28.88 0.91 o 12 1 2 16.31 15.03 0.72 o 13 1 2 11.56 11.54 0.83 o -13 2 2 9.10 9.68 1.16 o -12 2 2 38.29 36.80 1.70 o -11 2 2 19.48 20.99 0.84 o -10 2 2 14.91 13.44 0.81 o -9 2 2 26.45 28.01 0.76 o -8 2 2 37.56 39.01 0.86 o -7 2 2 781.19 781.57 10.74 o -6 2 2 29.87 30.94 0.88 o -5 2 2 0.52 1.38 0.76 o -4 2 2 173.95 158.01 1.28 o -3 2 2 2289.43 2412.09 31.17 o -2 2 2 8890.95 8720.48 155.85 o -1 2 2 485.40 514.59 6.99 o 0 2 2 10987.97 10507.77 144.75 o 1 2 2 701.31 715.41 13.88 o 2 2 2 52.15 49.16 2.00 o 3 2 2 1607.41 1569.50 15.69 o 4 2 2 492.00 498.03 6.23 o 5 2 2 117.85 111.30 1.85 o 6 2 2 471.66 457.68 7.20 o 7 2 2 36.26 32.97 0.90 o 8 2 2 89.40 92.56 0.95 o 9 2 2 42.74 39.60 0.91 o 10 2 2 106.70 109.51 1.88 o 11 2 2 38.94 44.04 1.00 o 12 2 2 16.55 18.73 0.91 o 13 2 2 1.79 3.86 0.84 o -13 3 2 16.26 18.66 0.84 o -12 3 2 44.49 41.23 0.94 o -11 3 2 20.79 18.81 0.83 o -10 3 2 4.69 6.27 0.77 o -9 3 2 13.32 11.42 0.77 o -8 3 2 14.54 15.19 0.77 o -7 3 2 26.63 23.09 0.78 o -6 3 2 2.60 3.91 0.82 o -5 3 2 3.44 3.18 0.88 o -4 3 2 3.65 7.48 1.00 o -3 3 2 2.07 41.05 18.01 o -2 3 2 327.64 339.42 6.48 o -1 3 2 5.26 10.05 2.00 o 0 3 2 58.41 54.95 1.30 o 1 3 2 10.30 7.00 1.09 o 2 3 2 0.10 1.12 1.26 o 3 3 2 62.72 57.74 2.36 o 4 3 2 18.29 21.37 1.18 o 5 3 2 15.65 15.24 1.05 o 6 3 2 67.81 60.79 1.89 o 7 3 2 0.14 1.17 0.88 o 8 3 2 0.03 2.08 0.81 o 9 3 2 354.00 357.26 3.48 o 10 3 2 12.28 13.65 0.90 o 11 3 2 50.48 48.06 1.15 o 12 3 2 0.13 0.36 0.90 o -12 4 2 1.26 2.95 0.94 o -11 4 2 29.18 24.17 0.87 o -10 4 2 0.12 0.66 0.82 o -9 4 2 6.67 7.43 0.75 o -8 4 2 103.14 97.81 2.82 o -7 4 2 142.97 152.03 2.42 o -6 4 2 40.86 42.28 1.00 o -5 4 2 0.02 0.51 0.88 o -4 4 2 14.69 14.02 0.92 o -3 4 2 572.89 599.67 7.87 o -2 4 2 905.09 888.49 10.64 o -1 4 2 4049.92 4085.12 26.12 o 0 4 2 17.88 22.10 1.11 o 1 4 2 2.14 1.42 0.95 o 2 4 2 41.26 38.42 1.09 o 3 4 2 62.77 59.84 2.43 o 4 4 2 37.37 42.82 1.51 o 5 4 2 0.17 -0.23 0.89 o 6 4 2 143.98 149.03 2.40 o 7 4 2 17.08 14.88 0.94 o 8 4 2 2.92 4.68 1.08 o 9 4 2 76.55 80.00 1.19 o 10 4 2 17.11 15.11 1.05 o 11 4 2 0.80 0.88 1.20 o 12 4 2 56.67 62.18 1.26 o -11 5 2 29.40 27.13 1.11 o -10 5 2 25.12 24.50 0.91 o -9 5 2 136.10 124.85 1.89 o -8 5 2 83.30 86.45 1.20 o -7 5 2 46.95 45.73 1.38 o -6 5 2 64.93 67.79 1.15 o -5 5 2 1.74 3.05 0.83 o -4 5 2 13.51 12.49 0.81 o -3 5 2 67.06 69.77 1.14 o -2 5 2 169.94 166.78 1.90 o -1 5 2 435.00 415.96 3.92 o 0 5 2 2.48 3.70 0.95 o 1 5 2 0.26 1.99 1.06 o 2 5 2 10.43 11.10 0.98 o 3 5 2 57.04 57.58 1.97 o 4 5 2 70.51 67.67 1.24 o 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