#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:31:24 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180787 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/18/2011874.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_2011874_Fobs loop_ _publ_author_name 'Elmali, Ayhan' 'Elerman, Yal\,c\?in' 'Svoboda, Ingrid' _publ_section_title ; 5-Chloro-N-(2-hydroxy-5-methylphenyl)salicylaldimine ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 485 _journal_page_last 486 _journal_volume 57 _journal_year 2001 _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 93.010 _cell_angle_gamma 90.000 _cell_length_a 5.9657 _cell_length_b 13.3920 _cell_length_c 14.8980 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8111 _cod_data_source_file fr1313Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ay60 P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.62 _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 7456.14 8627.39 168.64 o 4 0 0 520.04 566.82 3.79 o 6 0 0 340.50 367.68 11.43 o 1 1 0 3.63 3.16 1.45 o 2 1 0 31.82 44.91 0.85 o 3 1 0 100.47 91.90 1.34 o 4 1 0 143.27 171.29 2.09 o 5 1 0 120.74 117.60 2.06 o 6 1 0 46.31 46.21 1.01 o 7 1 0 89.68 91.51 2.03 o 0 2 0 4902.00 3637.84 23.59 o 1 2 0 259.82 291.37 2.37 o 2 2 0 431.22 449.15 2.49 o 3 2 0 646.84 830.82 4.14 o 4 2 0 1.46 2.13 0.35 o 5 2 0 260.68 274.64 9.87 o 6 2 0 223.27 224.20 3.20 o 7 2 0 158.59 156.69 3.15 o 1 3 0 2369.06 2418.07 19.67 o 2 3 0 30.21 47.14 0.91 o 3 3 0 0.01 0.43 0.60 o 4 3 0 308.65 365.12 3.10 o 5 3 0 524.99 540.68 8.04 o 6 3 0 28.74 32.22 1.63 o 7 3 0 12.16 9.69 0.77 o 0 4 0 754.14 692.52 4.17 o 1 4 0 382.10 352.39 2.11 o 2 4 0 517.61 543.94 3.02 o 3 4 0 870.89 911.78 10.14 o 4 4 0 94.23 109.17 3.82 o 5 4 0 191.04 193.11 2.74 o 6 4 0 2.35 0.97 1.21 o 7 4 0 1.13 -0.47 1.59 o 1 5 0 77.54 75.07 1.11 o 2 5 0 58.63 72.46 1.23 o 3 5 0 16.09 17.61 0.42 o 4 5 0 1247.29 1304.75 25.96 o 5 5 0 25.10 22.37 0.58 o 6 5 0 15.58 19.88 0.65 o 0 6 0 548.96 516.69 4.13 o 1 6 0 245.72 259.33 2.10 o 2 6 0 305.34 313.28 2.52 o 3 6 0 272.27 271.68 4.64 o 4 6 0 156.95 168.88 6.63 o 5 6 0 7.21 8.34 0.83 o 6 6 0 11.64 10.35 1.14 o 1 7 0 202.14 214.93 2.06 o 2 7 0 5.42 5.32 0.31 o 3 7 0 483.36 491.50 6.03 o 4 7 0 1053.97 1043.31 6.13 o 5 7 0 95.91 95.64 2.43 o 6 7 0 0.31 -1.37 1.37 o 0 8 0 691.45 623.79 5.36 o 1 8 0 335.42 360.74 8.73 o 2 8 0 295.98 277.93 2.69 o 3 8 0 116.90 123.13 2.04 o 4 8 0 596.38 600.42 6.88 o 5 8 0 2.37 3.75 0.52 o 6 8 0 86.04 87.32 1.99 o 1 9 0 141.93 153.66 2.02 o 2 9 0 255.38 260.27 3.99 o 3 9 0 113.27 118.68 2.13 o 4 9 0 62.04 56.64 2.10 o 5 9 0 57.01 57.33 1.27 o 6 9 0 39.20 40.57 0.91 o 0 10 0 1169.35 1166.56 8.66 o 1 10 0 144.78 145.82 2.14 o 2 10 0 182.87 177.56 2.45 o 3 10 0 145.20 152.06 3.22 o 4 10 0 12.41 12.37 0.52 o 5 10 0 2.49 0.94 0.77 o 1 11 0 12.20 10.28 1.09 o 2 11 0 142.33 150.59 3.06 o 3 11 0 101.66 101.03 2.99 o 4 11 0 19.30 20.39 0.65 o 5 11 0 50.40 54.93 1.18 o 0 12 0 63.93 50.61 1.59 o 1 12 0 556.85 553.39 4.61 o 2 12 0 220.93 214.95 3.82 o 3 12 0 81.98 76.52 1.66 o 4 12 0 89.52 90.62 2.07 o 5 12 0 151.89 156.59 2.93 o 1 13 0 3.89 3.34 1.45 o 2 13 0 50.69 46.70 1.01 o 3 13 0 8.00 9.02 1.11 o 4 13 0 7.40 5.34 0.60 o 0 14 0 34.59 32.64 1.01 o 1 14 0 83.72 87.05 1.99 o 2 14 0 32.44 34.49 0.79 o 3 14 0 67.95 67.31 1.49 o 1 15 0 0.27 -1.19 1.30 o 2 15 0 5.43 6.52 0.78 o 3 15 0 7.28 4.89 0.63 o 0 16 0 8.85 9.82 0.87 o 1 16 0 1.51 1.43 0.72 o -7 0 1 0.47 0.93 0.80 o -5 0 1 24.15 22.18 1.36 o -3 0 1 109.84 136.83 3.80 o -1 0 1 1378.42 1577.72 7.05 o 1 0 1 3440.90 4053.51 36.38 o 3 0 1 1914.73 2425.06 51.97 o 5 0 1 450.35 464.40 3.92 o 7 0 1 284.44 272.87 4.60 o -7 1 1 14.61 18.10 1.34 o -6 1 1 152.84 166.98 4.87 o -5 1 1 102.11 113.26 2.75 o -4 1 1 633.13 757.41 18.99 o -3 1 1 44.57 62.71 1.94 o -2 1 1 206.62 249.93 8.59 o -1 1 1 23.63 28.76 1.07 o 0 1 1 516.35 473.61 6.29 o 1 1 1 774.43 870.81 3.01 o 2 1 1 1067.51 1270.32 4.65 o 3 1 1 441.62 548.38 3.24 o 4 1 1 74.46 75.25 1.49 o 5 1 1 5.46 5.18 0.45 o 6 1 1 112.07 106.31 2.05 o 7 1 1 0.18 0.91 0.80 o -7 2 1 19.58 18.41 1.00 o -6 2 1 28.80 28.30 0.70 o -5 2 1 163.77 177.06 3.03 o -4 2 1 281.23 327.94 4.55 o -3 2 1 551.93 628.80 7.45 o -2 2 1 570.76 668.88 14.40 o -1 2 1 5336.37 5366.72 128.37 o 0 2 1 696.91 628.45 2.27 o 1 2 1 1512.35 1724.76 22.70 o 2 2 1 2083.27 2333.39 35.05 o 3 2 1 1535.14 1828.27 27.99 o 4 2 1 10.06 16.60 0.41 o 5 2 1 88.60 104.95 4.06 o 6 2 1 154.38 154.94 2.74 o 7 2 1 85.23 77.64 1.70 o -7 3 1 94.37 94.18 2.02 o -6 3 1 0.49 -0.55 1.54 o -5 3 1 14.91 13.82 0.58 o -4 3 1 297.09 330.61 3.35 o -3 3 1 1654.70 1793.11 21.00 o -2 3 1 832.79 949.12 8.01 o -1 3 1 27429.87 17657.12 455.22 o 0 3 1 936.15 896.16 4.13 o 1 3 1 1401.13 1390.09 15.60 o 2 3 1 0.11 -0.06 0.30 o 3 3 1 1.58 1.90 1.01 o 4 3 1 13.38 16.04 0.42 o 5 3 1 233.50 252.92 2.98 o 6 3 1 7.23 9.43 1.18 o 7 3 1 22.91 20.92 0.80 o -7 4 1 25.88 28.64 1.56 o -6 4 1 3.98 5.82 0.58 o -5 4 1 873.15 904.02 11.34 o -4 4 1 244.32 255.19 2.69 o -3 4 1 90.16 98.43 2.05 o -2 4 1 45.20 40.94 1.43 o -1 4 1 598.33 608.53 7.54 o 0 4 1 1166.93 1017.92 6.43 o 1 4 1 0.34 -0.14 0.80 o 2 4 1 361.78 381.82 2.51 o 3 4 1 11.00 8.08 0.42 o 4 4 1 2531.38 2705.23 41.56 o 5 4 1 114.34 112.98 2.16 o 6 4 1 79.04 74.82 1.64 o 7 4 1 91.66 92.97 2.08 o -6 5 1 5.68 6.78 0.60 o -5 5 1 1.17 0.57 0.65 o -4 5 1 0.01 -0.97 1.04 o -3 5 1 623.30 652.90 3.95 o -2 5 1 397.25 435.18 5.31 o -1 5 1 62.11 82.14 1.17 o 0 5 1 74.25 67.82 1.23 o 1 5 1 372.45 321.98 2.16 o 2 5 1 201.12 250.23 2.14 o 3 5 1 474.48 538.51 6.52 o 4 5 1 440.98 441.34 5.80 o 5 5 1 103.45 105.79 3.10 o 6 5 1 1.07 -1.04 1.37 o -6 6 1 2.38 1.47 1.33 o -5 6 1 224.28 217.79 3.04 o -4 6 1 912.54 937.96 5.55 o -3 6 1 470.96 466.47 3.45 o -2 6 1 3383.48 3522.66 22.70 o -1 6 1 947.19 1029.38 11.97 o 0 6 1 446.13 379.28 3.24 o 1 6 1 211.05 201.56 1.84 o 2 6 1 1493.33 1504.05 11.87 o 3 6 1 89.31 76.42 1.51 o 4 6 1 379.06 389.59 3.52 o 5 6 1 81.08 79.43 1.73 o 6 6 1 56.86 56.88 1.28 o -6 7 1 71.28 64.31 1.37 o -5 7 1 366.74 359.02 3.87 o -4 7 1 30.48 30.86 1.36 o -3 7 1 260.47 269.37 5.16 o -2 7 1 365.24 331.79 6.01 o -1 7 1 1415.03 1416.66 16.29 o 0 7 1 403.40 378.79 2.68 o 1 7 1 35.93 36.36 0.77 o 2 7 1 41.13 32.61 1.25 o 3 7 1 75.11 75.34 1.59 o 4 7 1 111.02 119.26 2.15 o 5 7 1 39.55 36.85 1.23 o 6 7 1 52.36 56.45 1.32 o -6 8 1 91.13 90.73 2.48 o -5 8 1 0.01 0.06 1.22 o -4 8 1 237.71 235.19 2.97 o -3 8 1 0.04 0.07 1.05 o -2 8 1 10.92 7.11 0.33 o -1 8 1 113.65 109.14 2.72 o 0 8 1 1.63 5.18 0.31 o 1 8 1 249.10 232.58 2.31 o 2 8 1 255.32 252.15 2.99 o 3 8 1 1072.80 1059.30 9.44 o 4 8 1 18.95 18.49 0.55 o 5 8 1 182.39 178.28 2.94 o 6 8 1 34.55 39.33 0.87 o -6 9 1 23.83 28.98 0.85 o -5 9 1 3.60 4.11 0.58 o -4 9 1 120.09 117.28 2.28 o -3 9 1 200.71 183.29 2.59 o -2 9 1 178.04 175.32 2.29 o -1 9 1 1.41 3.28 1.58 o 0 9 1 1496.46 1485.82 6.75 o 1 9 1 127.65 128.30 2.28 o 2 9 1 215.79 196.90 2.41 o 3 9 1 956.79 1001.67 6.01 o 4 9 1 52.85 48.43 1.32 o 5 9 1 1.75 0.45 1.41 o 6 9 1 301.66 284.81 10.05 o -5 10 1 58.86 54.77 1.15 o -4 10 1 53.99 52.82 1.10 o -3 10 1 204.36 186.23 2.74 o -2 10 1 60.13 57.51 1.22 o -1 10 1 67.82 65.25 1.36 o 0 10 1 198.93 214.12 2.56 o 1 10 1 195.01 194.51 3.62 o 2 10 1 26.12 23.55 1.23 o 3 10 1 132.42 128.57 2.57 o 4 10 1 4.84 6.20 0.50 o 5 10 1 72.20 71.24 4.44 o -5 11 1 3.53 4.60 0.63 o -4 11 1 61.88 62.41 1.33 o -3 11 1 15.61 16.66 0.55 o -2 11 1 51.55 48.19 1.34 o -1 11 1 0.79 -0.35 1.49 o 0 11 1 4.75 6.16 1.00 o 1 11 1 30.58 28.20 0.98 o 2 11 1 189.32 190.99 7.12 o 3 11 1 479.35 462.11 4.32 o 4 11 1 0.70 4.47 3.32 o 5 11 1 91.89 89.31 2.12 o -5 12 1 0.01 0.67 0.81 o -4 12 1 25.12 22.80 0.73 o -3 12 1 36.48 36.62 0.73 o -2 12 1 289.91 284.31 4.75 o -1 12 1 105.54 108.76 2.20 o 0 12 1 111.53 118.26 2.23 o 1 12 1 41.16 44.12 1.07 o 2 12 1 0.62 0.96 0.67 o 3 12 1 58.10 60.87 1.37 o 4 12 1 106.87 107.83 3.99 o 5 12 1 46.87 56.88 1.59 o -4 13 1 23.48 25.61 0.76 o -3 13 1 52.97 55.32 1.17 o -2 13 1 1.77 2.04 0.67 o -1 13 1 147.59 153.98 2.68 o 0 13 1 3.59 3.52 0.56 o 1 13 1 97.01 102.41 2.00 o 2 13 1 162.55 159.10 2.77 o 3 13 1 2.94 2.63 0.54 o 4 13 1 20.11 19.99 0.73 o -3 14 1 11.59 11.38 0.65 o -2 14 1 4.73 2.91 0.55 o -1 14 1 43.54 43.90 0.89 o 0 14 1 16.11 17.91 0.61 o 1 14 1 0.50 1.08 0.59 o 2 14 1 22.33 21.40 0.72 o 3 14 1 4.80 3.96 0.59 o -3 15 1 8.21 8.91 0.63 o -2 15 1 160.68 158.54 3.59 o -1 15 1 4.85 4.83 1.78 o 0 15 1 12.73 11.83 0.61 o 1 15 1 13.43 13.19 0.69 o 2 15 1 11.53 13.97 0.69 o 3 15 1 1.62 1.43 0.64 o -1 16 1 1.54 0.61 0.74 o 0 16 1 25.61 27.85 0.91 o 1 16 1 0.85 -0.23 0.73 o -6 0 2 87.66 92.35 1.95 o -4 0 2 31.95 28.79 0.65 o -2 0 2 8.78 6.41 0.23 o 0 0 2 11.06 16.75 0.36 o 2 0 2 377.86 379.71 2.92 o 4 0 2 97.66 96.02 2.77 o 6 0 2 27.01 24.61 0.82 o -7 1 2 31.21 27.90 1.25 o -6 1 2 193.47 194.83 4.69 o -5 1 2 176.74 183.03 5.18 o -4 1 2 272.18 299.56 2.75 o -3 1 2 412.54 412.61 10.22 o -2 1 2 2385.85 2694.87 30.38 o -1 1 2 153.78 186.65 2.90 o 0 1 2 2676.62 2399.76 40.89 o 1 1 2 8264.52 7509.01 31.11 o 2 1 2 2.48 21.20 1.90 o 3 1 2 1511.45 1602.68 6.29 o 4 1 2 279.71 336.23 2.92 o 5 1 2 229.19 231.61 2.81 o 6 1 2 298.65 293.13 7.75 o 7 1 2 5.47 6.00 0.70 o -7 2 2 0.12 0.18 1.58 o -6 2 2 0.43 0.15 0.73 o -5 2 2 33.00 36.35 0.91 o -4 2 2 210.61 225.35 2.43 o -3 2 2 18.41 23.79 0.72 o -2 2 2 80.12 100.90 4.20 o -1 2 2 1792.85 1846.97 30.76 o 0 2 2 1229.65 1038.89 9.87 o 1 2 2 3.97 4.24 0.87 o 2 2 2 293.75 275.59 2.14 o 3 2 2 504.53 527.42 3.27 o 4 2 2 335.50 344.03 3.00 o 5 2 2 113.45 108.18 2.09 o 6 2 2 242.83 232.84 3.29 o 7 2 2 0.95 -0.83 1.51 o -7 3 2 37.74 39.48 0.92 o -6 3 2 0.95 0.61 0.70 o -5 3 2 1544.70 1604.83 7.94 o -4 3 2 774.69 845.80 5.74 o -3 3 2 1339.52 1505.09 12.88 o -2 3 2 2525.21 2844.40 8.75 o -1 3 2 24204.99 16568.49 140.30 o 0 3 2 89.38 97.15 2.21 o 1 3 2 2125.19 2030.69 27.81 o 2 3 2 45.36 37.85 0.77 o 3 3 2 126.40 129.81 2.52 o 4 3 2 610.02 637.41 4.20 o 5 3 2 33.61 42.25 0.95 o 6 3 2 217.16 199.63 3.13 o 7 3 2 25.19 22.84 0.85 o -7 4 2 0.47 0.25 1.54 o -6 4 2 5.67 6.14 0.59 o -5 4 2 232.58 238.11 3.02 o -4 4 2 114.83 118.36 1.96 o -3 4 2 2.21 1.06 0.29 o -2 4 2 264.74 317.90 7.39 o -1 4 2 3031.37 2923.84 32.34 o 0 4 2 68.30 61.76 0.92 o 1 4 2 42.76 47.18 2.16 o 2 4 2 541.29 525.21 3.02 o 3 4 2 2.83 3.08 0.33 o 4 4 2 16.25 22.75 0.54 o 5 4 2 47.02 45.80 1.85 o 6 4 2 13.06 14.07 0.65 o 7 4 2 37.70 34.50 1.03 o -6 5 2 43.74 41.01 0.95 o -5 5 2 715.04 722.09 5.24 o -4 5 2 122.95 133.27 2.11 o -3 5 2 25.06 26.33 0.58 o -2 5 2 1521.73 1672.22 16.20 o -1 5 2 1583.46 1523.71 11.16 o 0 5 2 389.02 404.20 2.41 o 1 5 2 64.66 61.97 1.32 o 2 5 2 1103.87 1150.47 5.03 o 3 5 2 30.10 35.72 0.75 o 4 5 2 494.00 505.54 7.81 o 5 5 2 27.58 27.97 0.63 o 6 5 2 15.59 16.58 0.94 o -6 6 2 1.73 2.11 0.58 o -5 6 2 67.46 62.90 2.21 o -4 6 2 130.49 135.33 4.78 o -3 6 2 14.77 12.96 0.40 o -2 6 2 364.64 369.47 4.47 o -1 6 2 1675.04 1802.31 6.65 o 0 6 2 80.03 75.04 2.16 o 1 6 2 351.91 352.56 5.62 o 2 6 2 1898.20 2050.05 7.67 o 3 6 2 157.44 145.41 1.96 o 4 6 2 437.71 460.92 3.86 o 5 6 2 0.15 0.00 0.60 o 6 6 2 0.23 0.12 0.74 o -6 7 2 69.71 66.92 1.74 o -5 7 2 12.63 11.37 0.96 o -4 7 2 125.81 131.89 2.22 o -3 7 2 0.58 2.61 0.38 o -2 7 2 1.45 0.66 0.40 o -1 7 2 122.30 109.74 2.97 o 0 7 2 442.19 402.94 3.75 o 1 7 2 657.23 678.78 3.84 o 2 7 2 385.92 403.30 3.44 o 3 7 2 418.76 436.47 8.44 o 4 7 2 414.39 405.43 11.63 o 5 7 2 272.17 261.11 4.73 o 6 7 2 14.41 13.84 0.67 o -6 8 2 3.03 -0.51 1.49 o -5 8 2 82.19 83.52 1.79 o -4 8 2 202.42 206.73 2.83 o -3 8 2 56.30 61.01 3.10 o -2 8 2 84.21 79.40 2.48 o -1 8 2 228.26 262.22 2.46 o 0 8 2 136.35 156.80 1.90 o 1 8 2 106.87 122.99 3.41 o 2 8 2 57.06 55.85 1.20 o 3 8 2 310.65 306.48 3.11 o 4 8 2 0.95 1.26 0.59 o 5 8 2 52.31 52.50 1.23 o 6 8 2 108.69 110.33 2.38 o -6 9 2 53.74 49.83 1.08 o -5 9 2 91.84 89.62 2.36 o -4 9 2 12.31 12.15 0.52 o -3 9 2 1865.16 1809.73 8.44 o -2 9 2 4.64 3.67 0.63 o -1 9 2 381.37 341.29 3.01 o 0 9 2 816.13 768.09 14.27 o 1 9 2 193.68 180.57 3.48 o 2 9 2 27.45 25.67 1.79 o 3 9 2 310.15 329.33 4.49 o 4 9 2 125.36 122.01 2.37 o 5 9 2 47.69 52.47 1.13 o 6 9 2 121.17 103.20 2.30 o -5 10 2 9.13 9.34 0.65 o -4 10 2 3.12 3.08 0.65 o -3 10 2 32.56 30.48 1.59 o -2 10 2 25.78 28.99 0.63 o -1 10 2 81.82 80.62 2.26 o 0 10 2 36.04 30.42 0.63 o 1 10 2 56.46 54.33 1.18 o 2 10 2 2.10 2.87 0.45 o 3 10 2 214.91 214.53 2.92 o 4 10 2 368.27 360.54 3.97 o 5 10 2 0.37 0.55 1.36 o -5 11 2 64.10 67.38 1.61 o -4 11 2 205.37 200.02 3.11 o -3 11 2 2.36 3.48 0.46 o -2 11 2 106.91 105.33 2.10 o -1 11 2 174.06 169.37 2.47 o 0 11 2 0.05 0.73 1.12 o 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