#------------------------------------------------------------------------------ #$Date: 2016-04-02 19:24:09 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180781 $ #$URL: svn://www.crystallography.net/cod/hkl/2/01/12/2011205.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_2011205_Fobs loop_ _publ_author_name 'Kazak, Canan' 'Ayg\"un, Muhittin' 'Turgut, G\"unseli' 'Odaba\,so\^glu, Mustafa' '\"Ozbey, S\"uheyla' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; 2-[(4-Hydroxyphenyl)iminomethyl]thiophene ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1044 _journal_page_last 1045 _journal_volume 56 _journal_year 2000 _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 90.618 _cell_angle_gamma 90.000 _cell_length_a 6.4268 _cell_length_b 14.3420 _cell_length_c 10.7559 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8011 _cod_data_source_file fr1266IIIsup2.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' co1 IN P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.65 _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 7.63 7.85 0.42 o 4 0 0 398.19 347.56 5.17 o 6 0 0 225.86 239.70 15.19 o 8 0 0 4.62 3.09 0.96 o 1 1 0 1417.23 1478.11 38.38 o 2 1 0 260.19 236.73 10.82 o 3 1 0 1589.88 1581.83 72.59 o 4 1 0 11.70 9.78 0.34 o 5 1 0 3.25 4.86 0.31 o 6 1 0 73.68 81.57 4.65 o 7 1 0 117.62 130.20 6.93 o 8 1 0 42.14 27.39 0.82 o 0 2 0 50.85 50.31 0.88 o 1 2 0 62.25 67.25 6.72 o 2 2 0 227.66 205.94 2.65 o 3 2 0 109.35 113.35 5.10 o 4 2 0 23.51 23.30 0.69 o 5 2 0 36.04 32.66 2.70 o 6 2 0 20.68 22.73 1.38 o 7 2 0 14.90 15.91 0.57 o 1 3 0 567.59 553.16 4.85 o 2 3 0 2128.60 2163.10 59.07 o 3 3 0 207.16 177.28 4.05 o 4 3 0 2.69 3.15 0.24 o 5 3 0 743.82 784.91 23.80 o 6 3 0 116.44 130.67 2.89 o 7 3 0 3.28 3.52 0.30 o 0 4 0 2449.10 2449.28 9.29 o 1 4 0 242.55 216.64 4.70 o 2 4 0 112.49 136.46 2.47 o 3 4 0 742.57 775.20 20.48 o 4 4 0 350.04 321.94 5.47 o 5 4 0 158.81 172.64 4.60 o 6 4 0 129.16 130.88 3.16 o 7 4 0 60.77 67.04 3.05 o 1 5 0 1250.25 1158.52 7.25 o 2 5 0 3.24 4.09 1.62 o 3 5 0 1256.02 1256.61 48.57 o 4 5 0 15.95 15.11 0.96 o 5 5 0 50.02 53.91 4.15 o 6 5 0 6.81 8.68 0.47 o 7 5 0 6.82 9.05 0.95 o 0 6 0 202.63 176.47 3.00 o 1 6 0 160.65 140.24 2.73 o 2 6 0 141.30 137.14 3.45 o 3 6 0 206.95 200.03 7.36 o 4 6 0 724.01 711.49 37.02 o 5 6 0 57.18 62.62 1.89 o 6 6 0 46.63 45.09 2.07 o 7 6 0 0.05 0.45 0.18 o 1 7 0 412.23 367.32 4.97 o 2 7 0 1253.76 1240.03 9.91 o 3 7 0 6.01 13.63 1.05 o 4 7 0 2.00 1.65 0.25 o 5 7 0 25.52 24.88 0.78 o 6 7 0 14.96 13.05 0.55 o 7 7 0 0.58 0.44 0.27 o 0 8 0 140.08 129.81 3.09 o 1 8 0 75.53 55.92 1.48 o 2 8 0 179.82 177.69 3.99 o 3 8 0 3.63 4.23 0.80 o 4 8 0 1.17 0.55 0.35 o 5 8 0 42.53 53.19 3.48 o 6 8 0 4.82 5.38 0.64 o 7 8 0 0.42 0.52 0.48 o 1 9 0 22.50 25.30 0.74 o 2 9 0 291.03 286.96 5.47 o 3 9 0 70.42 67.54 2.57 o 4 9 0 61.40 70.88 3.44 o 5 9 0 1.25 0.63 0.40 o 6 9 0 2.38 2.97 0.26 o 0 10 0 172.90 164.35 4.13 o 1 10 0 117.04 116.80 2.49 o 2 10 0 53.98 52.18 2.39 o 3 10 0 8.52 9.52 0.86 o 4 10 0 1.61 1.61 0.41 o 5 10 0 117.98 122.57 4.58 o 6 10 0 12.95 10.35 0.44 o 1 11 0 15.15 14.67 0.55 o 2 11 0 35.67 39.55 1.21 o 3 11 0 0.59 1.08 0.26 o 4 11 0 98.05 104.95 4.10 o 5 11 0 1.86 2.85 0.33 o 6 11 0 2.41 0.90 0.31 o 0 12 0 112.43 113.45 2.69 o 1 12 0 18.00 19.14 0.70 o 2 12 0 25.15 30.23 3.74 o 3 12 0 12.08 13.92 0.82 o 4 12 0 23.75 22.97 1.10 o 5 12 0 2.95 2.31 0.29 o 1 13 0 28.57 29.85 0.93 o 2 13 0 7.15 8.60 0.47 o 3 13 0 5.30 7.20 0.42 o 4 13 0 46.72 47.60 1.49 o 5 13 0 4.00 2.79 0.25 o 0 14 0 7.28 9.14 0.50 o 1 14 0 102.43 116.57 2.68 o 2 14 0 27.29 29.80 2.03 o 3 14 0 1.89 2.05 0.91 o 4 14 0 14.90 12.91 0.46 o 5 14 0 5.63 4.17 0.34 o 1 15 0 15.93 15.78 0.75 o 2 15 0 56.26 60.60 1.75 o 3 15 0 8.80 7.65 0.39 o 4 15 0 14.91 10.97 0.61 o 0 16 0 0.54 0.57 0.19 o 1 16 0 66.64 63.02 1.86 o 2 16 0 0.29 0.90 0.31 o 3 16 0 0.92 0.42 0.15 o 1 17 0 0.48 0.95 0.19 o 2 17 0 5.00 2.86 0.22 o -7 0 1 11.17 14.09 0.53 o -5 0 1 284.38 289.18 5.72 o -3 0 1 404.66 369.90 4.36 o -1 0 1 1879.15 1974.12 5.99 o 1 0 1 7.12 11.66 0.33 o 3 0 1 15.08 16.10 0.53 o 5 0 1 34.81 33.16 0.98 o 7 0 1 58.92 69.81 1.92 o -7 1 1 15.68 14.97 0.53 o -6 1 1 59.76 66.72 2.14 o -5 1 1 290.45 297.13 5.88 o -4 1 1 284.72 264.85 4.58 o -3 1 1 23.86 25.26 0.67 o -2 1 1 1.97 1.51 0.11 o -1 1 1 7617.37 6893.53 73.35 o 0 1 1 9.02 7.04 0.23 o 1 1 1 122.11 109.77 1.40 o 2 1 1 17.06 7.06 0.20 o 3 1 1 1149.33 1187.02 7.93 o 4 1 1 374.81 389.06 5.56 o 5 1 1 0.25 0.20 0.28 o 6 1 1 1.62 2.27 0.28 o 7 1 1 0.36 0.09 0.40 o -7 2 1 0.90 1.53 0.24 o -6 2 1 147.77 166.46 4.75 o -5 2 1 896.46 931.84 10.51 o -4 2 1 16.40 18.38 0.53 o -3 2 1 300.52 297.14 4.06 o -2 2 1 230.93 236.03 2.84 o -1 2 1 6524.46 6168.42 73.32 o 0 2 1 47.92 51.85 0.96 o 1 2 1 9758.88 9148.63 98.98 o 2 2 1 206.05 180.29 2.54 o 3 2 1 1659.00 1697.69 9.96 o 4 2 1 204.54 221.99 4.26 o 5 2 1 453.16 437.47 7.06 o 6 2 1 9.73 12.24 0.55 o 7 2 1 0.08 0.42 0.25 o -7 3 1 3.15 4.07 0.32 o -6 3 1 41.35 45.45 1.46 o -5 3 1 182.65 182.89 4.73 o -4 3 1 646.27 605.04 7.30 o -3 3 1 1.62 9.56 0.30 o -2 3 1 1210.55 1128.05 6.83 o -1 3 1 393.29 358.14 3.17 o 0 3 1 6082.08 5429.84 74.19 o 1 3 1 1811.89 1806.40 7.64 o 2 3 1 4544.48 4819.90 15.43 o 3 3 1 85.60 70.76 2.05 o 4 3 1 144.51 144.23 3.54 o 5 3 1 69.09 65.58 2.05 o 6 3 1 186.22 199.57 5.07 o 7 3 1 1.64 1.96 0.24 o -7 4 1 31.31 34.28 0.91 o -6 4 1 8.76 10.51 0.51 o -5 4 1 62.46 61.25 1.98 o -4 4 1 14.47 12.29 0.43 o -3 4 1 751.03 811.28 7.43 o -2 4 1 3.50 5.38 0.21 o -1 4 1 2094.15 2030.49 8.74 o 0 4 1 2019.30 1895.80 8.27 o 1 4 1 350.36 340.11 3.59 o 2 4 1 5.65 3.85 0.19 o 3 4 1 111.70 96.90 2.54 o 4 4 1 143.07 134.44 3.58 o 5 4 1 54.37 54.02 1.49 o 6 4 1 1.98 2.91 0.32 o 7 4 1 5.17 4.92 0.33 o -7 5 1 17.45 19.54 0.61 o -6 5 1 12.44 15.09 0.59 o -5 5 1 6.45 8.76 0.45 o -4 5 1 280.11 274.00 5.27 o -3 5 1 852.08 886.17 8.18 o -2 5 1 130.68 157.52 2.95 o -1 5 1 110.14 95.18 2.07 o 0 5 1 521.51 497.21 4.57 o 1 5 1 147.68 118.58 2.36 o 2 5 1 344.71 290.50 4.10 o 3 5 1 396.87 395.94 5.43 o 4 5 1 75.12 74.57 1.95 o 5 5 1 20.27 26.37 0.73 o 6 5 1 163.41 167.02 4.52 o 7 5 1 5.08 4.24 0.31 o -7 6 1 22.74 22.97 0.68 o -6 6 1 15.98 18.91 0.66 o -5 6 1 9.19 8.87 0.49 o -4 6 1 69.08 79.02 2.08 o -3 6 1 167.71 173.84 3.82 o -2 6 1 881.85 863.09 7.54 o -1 6 1 118.95 106.62 2.38 o 0 6 1 443.03 398.49 4.54 o 1 6 1 152.68 134.77 2.73 o 2 6 1 7.25 5.45 0.26 o 3 6 1 53.08 55.66 1.54 o 4 6 1 61.44 59.36 1.84 o 5 6 1 469.72 490.56 8.09 o 6 6 1 55.90 65.34 2.04 o 7 6 1 3.41 3.25 0.28 o -7 7 1 0.87 0.82 0.19 o -6 7 1 5.04 5.41 0.37 o -5 7 1 98.53 110.48 2.75 o -4 7 1 227.19 232.11 5.26 o -3 7 1 65.67 63.52 1.76 o -2 7 1 266.78 259.15 4.53 o -1 7 1 82.92 78.58 2.32 o 0 7 1 15.45 17.16 0.53 o 1 7 1 10.28 9.95 0.33 o 2 7 1 18.05 13.64 0.44 o 3 7 1 6.85 8.44 0.36 o 4 7 1 91.05 90.05 2.31 o 5 7 1 20.65 18.50 0.69 o 6 7 1 21.02 20.22 0.66 o 7 7 1 45.87 42.44 1.20 o -7 8 1 1.42 0.00 0.69 o -6 8 1 0.29 1.05 0.22 o -5 8 1 3.35 3.55 0.35 o -4 8 1 4.23 4.83 0.36 o -3 8 1 2.76 1.90 0.24 o -2 8 1 69.88 63.31 1.72 o -1 8 1 346.23 316.92 5.02 o 0 8 1 298.85 284.95 4.60 o 1 8 1 351.50 344.02 5.31 o 2 8 1 47.28 50.56 1.54 o 3 8 1 248.89 237.27 5.18 o 4 8 1 24.84 27.13 0.89 o 5 8 1 16.65 15.89 0.62 o 6 8 1 58.17 57.99 1.78 o 7 8 1 0.03 0.50 0.16 o -6 9 1 3.26 3.54 0.27 o -5 9 1 77.58 79.40 2.29 o -4 9 1 83.22 77.66 2.31 o -3 9 1 132.58 143.41 4.13 o -2 9 1 16.93 13.92 0.48 o -1 9 1 55.68 59.54 1.70 o 0 9 1 369.77 365.13 5.74 o 1 9 1 0.69 0.63 0.19 o 2 9 1 0.89 0.58 0.18 o 3 9 1 271.21 277.73 5.84 o 4 9 1 45.71 44.44 1.13 o 5 9 1 17.64 16.61 0.64 o 6 9 1 11.93 10.62 0.45 o -6 10 1 6.12 7.99 0.38 o -5 10 1 0.19 0.86 0.21 o -4 10 1 3.73 4.95 0.41 o -3 10 1 0.13 0.73 0.22 o -2 10 1 121.45 133.09 3.87 o -1 10 1 318.03 315.09 5.82 o 0 10 1 69.00 61.38 1.80 o 1 10 1 263.31 280.61 5.56 o 2 10 1 41.73 43.86 1.34 o 3 10 1 16.18 15.64 0.58 o 4 10 1 61.39 63.24 2.08 o 5 10 1 11.00 8.22 0.45 o 6 10 1 4.35 5.76 0.33 o -6 11 1 12.17 7.69 0.33 o -5 11 1 8.95 11.39 0.46 o -4 11 1 9.52 8.88 0.48 o -3 11 1 59.55 65.49 2.12 o -2 11 1 4.59 5.32 0.36 o -1 11 1 4.18 3.17 0.30 o 0 11 1 0.04 1.02 0.20 o 1 11 1 103.96 106.11 2.51 o 2 11 1 5.23 6.41 0.38 o 3 11 1 109.09 120.34 2.83 o 4 11 1 71.10 73.79 2.25 o 5 11 1 0.06 0.06 0.13 o 6 11 1 3.37 2.37 0.22 o -5 12 1 0.01 0.00 0.76 o -4 12 1 35.69 36.16 1.05 o -3 12 1 6.14 7.46 0.45 o -2 12 1 17.80 22.14 0.71 o -1 12 1 0.03 0.11 0.36 o 0 12 1 365.99 385.85 7.07 o 1 12 1 29.76 31.61 0.93 o 2 12 1 44.59 46.27 1.50 o 3 12 1 93.79 97.99 2.55 o 4 12 1 19.73 19.30 0.65 o 5 12 1 4.55 5.44 0.34 o -5 13 1 18.22 13.82 0.44 o -4 13 1 0.71 0.33 0.19 o -3 13 1 35.87 41.54 1.15 o -2 13 1 59.30 64.45 1.70 o -1 13 1 20.81 19.97 0.72 o 0 13 1 32.33 33.79 0.99 o 1 13 1 152.76 161.30 4.56 o 2 13 1 4.57 4.66 0.39 o 3 13 1 178.40 191.00 4.77 o 4 13 1 28.18 26.61 0.73 o 5 13 1 0.26 0.17 0.27 o -4 14 1 0.20 0.58 0.12 o -3 14 1 32.42 34.31 0.97 o -2 14 1 12.89 14.42 0.58 o -1 14 1 37.56 38.32 1.11 o 0 14 1 8.74 10.02 0.49 o 1 14 1 11.01 12.04 0.54 o 2 14 1 65.61 67.30 2.00 o 3 14 1 2.04 1.85 0.29 o 4 14 1 0.11 0.00 0.83 o -4 15 1 27.52 18.85 0.52 o -3 15 1 0.34 0.31 0.18 o -2 15 1 83.23 88.83 2.12 o -1 15 1 1.01 1.99 0.26 o 0 15 1 11.93 13.65 0.54 o 1 15 1 0.09 0.19 0.36 o 2 15 1 7.74 5.66 0.35 o 3 15 1 0.85 0.83 0.20 o 4 15 1 1.12 1.00 0.16 o -3 16 1 51.47 39.02 1.03 o -2 16 1 42.48 41.15 1.27 o -1 16 1 10.28 8.46 0.39 o 0 16 1 12.43 11.05 0.46 o 1 16 1 0.46 1.04 0.13 o 2 16 1 2.98 2.72 0.27 o 3 16 1 10.16 7.32 0.32 o -2 17 1 1.07 0.74 0.16 o -1 17 1 35.35 29.72 0.95 o 0 17 1 11.30 8.86 0.37 o 1 17 1 44.34 35.94 1.05 o 2 17 1 29.95 20.05 0.58 o -6 0 2 35.99 41.51 1.27 o -4 0 2 579.96 572.12 6.87 o -2 0 2 5818.13 7113.37 17.51 o 0 0 2 3037.90 3007.96 7.96 o 2 0 2 7554.36 9152.77 20.90 o 4 0 2 1590.93 1580.12 11.61 o 6 0 2 15.62 16.09 0.63 o -7 1 2 0.03 0.19 0.30 o -6 1 2 296.67 318.28 6.50 o -5 1 2 865.33 908.38 10.51 o -4 1 2 122.51 114.87 3.06 o -3 1 2 544.80 513.72 5.36 o -2 1 2 43.15 37.63 0.85 o -1 1 2 413.57 375.55 2.98 o 0 1 2 0.46 0.65 0.08 o 1 1 2 2064.63 1869.10 7.22 o 2 1 2 577.14 563.08 4.53 o 3 1 2 777.92 775.42 6.62 o 4 1 2 99.30 117.15 3.14 o 5 1 2 40.14 33.83 1.02 o 6 1 2 3.03 2.74 0.30 o 7 1 2 66.39 72.93 1.92 o -7 2 2 10.25 12.21 0.48 o -6 2 2 51.92 53.34 1.58 o -5 2 2 294.09 305.29 5.96 o -4 2 2 22.12 19.87 0.55 o -3 2 2 4.04 4.11 0.20 o -2 2 2 11.07 4.54 0.18 o -1 2 2 0.89 1.51 0.11 o 0 2 2 1970.99 2029.49 7.32 o 1 2 2 2779.64 2707.18 9.84 o 2 2 2 261.22 249.89 3.21 o 3 2 2 22.38 20.51 0.67 o 4 2 2 143.63 113.85 3.14 o 5 2 2 17.01 18.78 0.58 o 6 2 2 17.24 18.50 0.65 o 7 2 2 17.11 15.89 0.53 o -7 3 2 1.49 2.09 0.23 o -6 3 2 51.22 59.30 1.63 o -5 3 2 108.63 114.91 2.66 o -4 3 2 27.83 30.03 0.96 o -3 3 2 188.64 210.14 3.61 o -2 3 2 344.03 320.95 3.73 o -1 3 2 1991.20 1967.36 8.17 o 0 3 2 16809.40 16059.84 158.63 o 1 3 2 1329.11 1365.51 7.40 o 2 3 2 75.73 73.51 1.85 o 3 3 2 651.56 595.39 6.24 o 4 3 2 82.60 80.13 1.93 o 5 3 2 1.27 2.38 0.26 o 6 3 2 3.06 1.87 0.29 o 7 3 2 33.88 41.13 1.15 o -7 4 2 48.44 57.63 1.64 o -6 4 2 0.14 0.10 0.20 o -5 4 2 23.59 24.61 0.73 o -4 4 2 11.17 16.78 0.49 o -3 4 2 764.34 805.04 7.53 o -2 4 2 1697.27 1684.93 9.37 o -1 4 2 2615.98 2802.89 11.12 o 0 4 2 6902.63 8614.85 20.74 o 1 4 2 8.93 8.40 0.25 o 2 4 2 14.22 13.60 0.44 o 3 4 2 29.18 33.08 1.11 o 4 4 2 245.90 219.93 4.65 o 5 4 2 4.38 7.78 0.40 o 6 4 2 115.99 120.07 2.72 o 7 4 2 7.89 6.24 0.37 o -7 5 2 5.05 4.96 0.35 o -6 5 2 8.17 9.94 0.51 o -5 5 2 216.60 223.25 5.44 o -4 5 2 31.90 37.33 1.18 o -3 5 2 144.99 128.01 3.23 o -2 5 2 137.92 141.05 2.90 o -1 5 2 495.42 460.53 4.68 o 0 5 2 0.44 0.58 0.12 o 1 5 2 2413.41 2372.48 11.77 o 2 5 2 194.90 178.19 3.32 o 3 5 2 116.59 111.00 3.01 o 4 5 2 19.17 17.62 0.52 o 5 5 2 18.79 25.99 0.77 o 6 5 2 3.28 3.88 0.33 o 7 5 2 79.49 74.92 1.71 o -7 6 2 0.04 0.55 0.18 o -6 6 2 13.02 13.84 0.56 o -5 6 2 2.65 2.69 0.35 o -4 6 2 15.37 13.82 0.51 o -3 6 2 44.68 42.39 1.11 o -2 6 2 316.75 275.76 4.37 o -1 6 2 0.85 5.77 0.24 o 0 6 2 225.59 201.76 3.41 o 1 6 2 257.92 267.02 4.07 o 2 6 2 297.07 298.55 4.71 o 3 6 2 5.91 7.28 0.33 o 4 6 2 236.57 228.00 5.15 o 5 6 2 503.84 530.63 8.42 o 6 6 2 130.39 135.63 4.02 o 7 6 2 0.01 0.12 0.09 o -7 7 2 0.92 0.86 0.19 o -6 7 2 2.19 1.63 0.28 o -5 7 2 50.50 47.53 1.30 o -4 7 2 155.20 159.87 4.42 o -3 7 2 460.61 461.80 6.76 o -2 7 2 975.92 1027.31 9.28 o -1 7 2 331.55 316.32 4.77 o 0 7 2 77.18 56.46 1.38 o 1 7 2 33.76 29.24 1.04 o 2 7 2 172.70 147.14 3.58 o 3 7 2 2.02 2.89 0.27 o 4 7 2 68.73 67.23 2.07 o 5 7 2 9.34 6.71 0.45 o 6 7 2 0.07 0.38 0.23 o 7 7 2 0.17 0.47 0.12 o -7 8 2 25.86 20.67 0.61 o -6 8 2 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