#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/28/2212896.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_2212896_Fobs loop_ _publ_author_name 'Shuja, Shaukat' 'Ali, Saqib' 'Meetsma, Auke' 'Broker, Grant A.' 'Tiekink, Edward R. T.' _publ_section_title ; 3-[3-(Trifluoromethyl)phenyliminomethyl]benzene-1,2-diol ; _journal_coeditor_code HB2320 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1781 _journal_page_last o1782 _journal_volume 63 _journal_year 2007 _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 112.939 _cell_angle_gamma 90.000 _cell_length_a 16.2463 _cell_length_b 4.7716 _cell_length_c 16.9199 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file hb2320Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DATNAM' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.67 _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 4 0 0 2651.25 2781.40 23.64 o 6 0 0 542.19 582.66 6.47 o 8 0 0 32.78 40.10 1.68 o 10 0 0 189.91 198.72 4.60 o 12 0 0 86.39 73.43 2.66 o 14 0 0 208.36 207.45 4.76 o 16 0 0 1777.72 1929.10 22.27 o 1 1 0 1228.58 1154.69 5.92 o 2 1 0 3761.72 3723.32 17.79 o 3 1 0 2036.39 2042.41 10.13 o 4 1 0 200.18 216.30 1.72 o 5 1 0 1764.50 1797.53 9.19 o 6 1 0 1.84 1.76 0.30 o 7 1 0 163.82 196.04 1.63 o 8 1 0 1159.70 1155.34 6.04 o 9 1 0 1015.07 1027.33 7.03 o 10 1 0 24.38 26.00 1.17 o 11 1 0 21.02 15.94 0.93 o 12 1 0 455.14 490.69 4.60 o 13 1 0 12.49 14.60 1.00 o 14 1 0 2.38 1.95 0.73 o 15 1 0 174.23 175.86 2.91 o 16 1 0 14.23 13.35 1.19 o 17 1 0 2.16 2.89 1.29 o 0 2 0 429.83 406.66 4.04 o 1 2 0 386.94 369.02 3.12 o 2 2 0 76.89 56.26 0.93 o 3 2 0 607.64 673.03 4.24 o 4 2 0 32.73 23.94 0.94 o 5 2 0 662.30 760.39 5.00 o 6 2 0 153.64 130.60 1.90 o 7 2 0 438.45 410.68 3.82 o 8 2 0 2.71 4.31 0.65 o 9 2 0 2.02 7.16 0.71 o 10 2 0 365.85 377.32 4.27 o 11 2 0 604.28 634.85 6.11 o 12 2 0 76.99 68.92 3.15 o 13 2 0 60.31 62.72 2.24 o 14 2 0 5.39 3.85 0.91 o 15 2 0 5.00 3.18 1.02 o 16 2 0 2.60 5.41 1.29 o 1 3 0 1186.88 1311.31 7.69 o 2 3 0 533.07 531.59 3.95 o 3 3 0 278.27 298.68 2.75 o 4 3 0 70.43 60.89 1.39 o 5 3 0 34.08 30.28 0.97 o 6 3 0 40.57 36.62 1.09 o 7 3 0 46.81 43.24 1.28 o 8 3 0 27.03 27.54 1.06 o 9 3 0 101.23 95.14 2.15 o 10 3 0 0.80 1.08 0.80 o 11 3 0 150.46 160.01 3.47 o 12 3 0 0.00 2.67 1.21 o 13 3 0 44.92 36.78 2.03 o 14 3 0 0.00 -0.34 1.01 o 15 3 0 156.49 179.97 6.55 o 0 4 0 379.18 468.69 5.70 o 1 4 0 6.59 3.17 0.74 o 2 4 0 76.51 80.55 2.51 o 3 4 0 155.26 173.75 2.62 o 4 4 0 0.00 0.63 0.72 o 5 4 0 54.85 60.80 1.66 o 6 4 0 0.70 2.17 0.70 o 7 4 0 38.39 49.79 1.61 o 8 4 0 583.24 573.57 5.47 o 9 4 0 2.00 0.96 0.82 o 10 4 0 0.00 -0.32 0.96 o 11 4 0 39.44 38.98 2.12 o 12 4 0 0.06 1.24 1.06 o 1 5 0 4.04 -0.46 0.87 o 2 5 0 183.64 201.54 3.99 o 3 5 0 79.70 112.68 2.83 o 4 5 0 59.84 63.40 2.21 o 5 5 0 32.46 28.86 1.73 o 6 5 0 12.91 10.20 1.35 o 7 5 0 25.24 19.34 1.57 o 8 5 0 1.72 3.68 0.99 o -17 0 1 178.51 189.07 5.03 o -15 0 1 333.90 383.81 6.90 o -13 0 1 6.38 4.66 1.18 o -11 0 1 44.34 33.62 1.84 o -9 0 1 627.79 611.20 7.40 o -7 0 1 2062.54 2072.08 18.80 o -5 0 1 4.18 1.39 0.90 o -3 0 1 1681.96 1489.55 18.33 o 3 0 1 455.37 434.83 6.78 o 5 0 1 49.72 17.52 1.38 o 7 0 1 524.51 469.36 5.89 o 9 0 1 38.23 42.25 1.86 o 11 0 1 228.04 203.01 4.18 o 13 0 1 0.08 0.24 0.97 o 15 0 1 847.75 926.53 12.08 o 17 0 1 22.61 19.97 1.85 o -17 1 1 22.89 23.31 1.43 o -16 1 1 88.95 84.04 2.13 o -15 1 1 90.47 84.64 2.05 o -14 1 1 1115.29 1216.45 8.96 o -13 1 1 1839.78 2011.54 12.91 o -12 1 1 141.21 131.54 2.18 o -11 1 1 382.15 352.34 3.59 o -10 1 1 7.73 12.80 0.79 o -9 1 1 40.33 38.93 0.97 o -8 1 1 457.12 450.86 2.88 o -7 1 1 242.13 225.78 1.75 o -6 1 1 352.86 332.18 2.21 o -5 1 1 1104.56 978.36 5.36 o -4 1 1 6.79 9.82 0.39 o -3 1 1 332.95 308.27 2.26 o -2 1 1 37.28 34.94 0.85 o -1 1 1 674.91 640.71 4.38 o 0 1 1 1442.71 1510.06 11.20 o 1 1 1 584.19 522.59 3.63 o 2 1 1 16260.77 16500.38 76.79 o 3 1 1 25813.82 25149.04 196.63 o 4 1 1 721.26 720.86 4.15 o 5 1 1 778.93 752.45 4.39 o 6 1 1 13.63 24.40 0.93 o 7 1 1 90.08 80.23 1.09 o 8 1 1 40.67 39.60 0.84 o 9 1 1 93.38 72.98 1.49 o 10 1 1 32.15 29.09 1.08 o 11 1 1 791.72 796.14 6.21 o 12 1 1 619.72 671.81 5.68 o 13 1 1 117.12 113.32 2.42 o 14 1 1 21.26 24.39 1.41 o 15 1 1 2.93 3.18 0.96 o 16 1 1 11.61 14.22 1.39 o 17 1 1 3.79 4.29 2.13 o -17 2 1 15.36 18.23 2.14 o -16 2 1 0.30 -0.04 1.04 o -15 2 1 0.15 -0.07 0.93 o -14 2 1 0.26 0.95 0.82 o -13 2 1 109.30 115.81 2.50 o -12 2 1 500.51 475.96 5.18 o -11 2 1 374.71 385.09 4.41 o -10 2 1 0.68 0.08 0.66 o -9 2 1 164.50 147.36 2.08 o -8 2 1 34.34 39.79 1.02 o -7 2 1 18.45 15.37 0.69 o -6 2 1 0.51 0.01 0.37 o -5 2 1 111.77 127.11 1.51 o -4 2 1 707.54 785.83 4.80 o -3 2 1 1953.19 2080.84 10.76 o -2 2 1 1532.14 1607.23 8.90 o -1 2 1 36.68 29.23 0.70 o 0 2 1 2512.14 2524.26 12.73 o 1 2 1 19.05 19.32 0.72 o 2 2 1 443.81 487.61 3.33 o 3 2 1 2283.11 2520.94 12.86 o 4 2 1 1211.40 1529.68 8.37 o 5 2 1 918.96 978.89 5.88 o 6 2 1 77.66 66.56 1.20 o 7 2 1 323.42 310.00 2.71 o 8 2 1 38.82 19.29 0.80 o 9 2 1 44.40 43.26 1.27 o 10 2 1 99.02 94.91 2.63 o 11 2 1 298.14 312.60 4.01 o 12 2 1 949.29 1071.94 9.06 o 13 2 1 10.31 9.86 1.52 o 14 2 1 137.78 130.85 2.82 o 15 2 1 0.08 0.61 0.86 o 16 2 1 0.00 -0.54 1.23 o -15 3 1 4.76 -0.39 0.96 o -14 3 1 28.01 34.45 2.74 o -13 3 1 28.30 27.72 1.85 o -12 3 1 53.03 57.16 2.25 o -11 3 1 113.02 124.81 3.20 o -10 3 1 135.47 116.91 2.87 o -9 3 1 54.18 65.30 1.86 o -8 3 1 8.80 11.37 0.90 o -7 3 1 144.47 139.64 2.18 o -6 3 1 478.10 460.22 3.75 o -5 3 1 267.34 275.02 2.73 o -4 3 1 403.24 447.25 3.57 o -3 3 1 4.60 2.97 0.50 o -2 3 1 695.11 690.71 4.73 o -1 3 1 16.18 13.24 0.68 o 0 3 1 0.18 0.41 0.41 o 1 3 1 63.52 76.98 1.33 o 2 3 1 14.31 12.23 0.70 o 3 3 1 181.17 192.64 2.17 o 4 3 1 92.50 80.67 1.45 o 5 3 1 14.71 16.77 0.93 o 6 3 1 33.77 24.66 0.95 o 7 3 1 131.16 116.55 2.19 o 8 3 1 268.31 278.59 3.39 o 9 3 1 0.18 2.95 0.74 o 10 3 1 36.55 38.16 1.84 o 11 3 1 3.07 4.72 1.11 o 12 3 1 141.05 119.98 4.11 o 13 3 1 17.52 15.88 1.57 o 14 3 1 90.08 100.69 3.06 o -12 4 1 0.77 -0.40 0.97 o -11 4 1 35.65 37.18 2.08 o -10 4 1 0.00 -0.07 0.84 o -9 4 1 52.68 49.95 1.88 o -8 4 1 347.13 372.40 4.21 o -7 4 1 18.40 19.03 1.18 o -6 4 1 96.95 117.97 2.25 o -5 4 1 72.03 67.22 2.20 o -4 4 1 0.55 0.72 0.63 o -3 4 1 18.56 12.10 0.97 o -2 4 1 152.46 179.37 2.65 o -1 4 1 8.16 3.61 0.74 o 0 4 1 3.03 4.09 0.72 o 1 4 1 0.01 0.65 0.64 o 2 4 1 10.13 16.46 0.92 o 3 4 1 44.57 34.58 1.32 o 4 4 1 64.26 69.13 1.73 o 5 4 1 0.11 -0.39 0.68 o 6 4 1 47.46 47.97 1.55 o 7 4 1 0.17 0.96 0.88 o 8 4 1 28.18 22.22 1.26 o 9 4 1 16.79 16.01 1.32 o 10 4 1 21.36 15.82 1.58 o 11 4 1 33.68 38.11 2.14 o 12 4 1 23.28 15.31 1.68 o -8 5 1 82.22 90.75 2.78 o -7 5 1 21.06 17.07 1.32 o -6 5 1 109.78 93.70 2.62 o -5 5 1 411.86 454.69 5.81 o -4 5 1 7.27 2.54 0.98 o -3 5 1 1.32 1.13 0.93 o -2 5 1 1.01 0.59 0.99 o -1 5 1 6.33 5.17 1.12 o 0 5 1 10.87 2.80 1.05 o 1 5 1 94.99 100.52 2.64 o 2 5 1 68.86 56.42 2.15 o 3 5 1 116.26 113.25 2.84 o 4 5 1 61.52 53.50 2.13 o 5 5 1 1.75 1.77 1.01 o 6 5 1 65.96 73.63 2.40 o 7 5 1 9.30 6.46 1.15 o -18 0 2 19.99 22.50 2.28 o -16 0 2 42.15 36.67 2.50 o -14 0 2 624.62 672.04 9.30 o -12 0 2 502.85 544.11 7.59 o -10 0 2 503.33 547.88 7.07 o -8 0 2 345.21 324.27 4.60 o -6 0 2 1116.79 1423.80 13.18 o -4 0 2 8887.39 8693.97 71.05 o -2 0 2 3064.23 2728.65 32.19 o 0 0 2 3250.94 2974.59 24.52 o 2 0 2 6277.45 6335.73 139.08 o 4 0 2 11.03 8.82 1.27 o 6 0 2 15.96 16.76 1.78 o 8 0 2 2600.79 2754.53 19.62 o 10 0 2 263.41 247.26 4.55 o 12 0 2 45.38 38.39 2.16 o 14 0 2 4256.82 4894.65 67.67 o 16 0 2 44.11 43.84 4.40 o -18 1 2 5.54 5.44 1.01 o -17 1 2 18.91 21.21 1.50 o -16 1 2 0.01 0.50 0.73 o -15 1 2 70.59 64.45 1.82 o -14 1 2 694.31 721.27 6.19 o -13 1 2 312.08 316.83 3.60 o -12 1 2 59.96 58.13 1.51 o -11 1 2 29.77 40.44 1.22 o -10 1 2 431.92 439.89 5.27 o -9 1 2 771.10 807.96 5.09 o -8 1 2 323.31 306.02 2.18 o -7 1 2 387.34 452.39 2.81 o -6 1 2 23.81 19.35 0.50 o -5 1 2 43.53 29.36 0.61 o -4 1 2 52.47 58.97 1.02 o -3 1 2 0.86 1.07 0.27 o -2 1 2 754.90 754.96 5.95 o -1 1 2 1481.73 1588.15 9.80 o 0 1 2 3276.91 3020.46 14.56 o 1 1 2 1147.86 1115.17 6.36 o 2 1 2 555.03 577.99 3.41 o 3 1 2 32.17 33.18 0.66 o 4 1 2 73.99 59.00 0.87 o 5 1 2 2375.10 2562.24 14.03 o 6 1 2 3049.49 3407.69 24.08 o 7 1 2 336.39 374.92 3.26 o 8 1 2 56.82 65.61 1.09 o 9 1 2 28.94 24.34 1.16 o 10 1 2 223.20 219.59 3.04 o 11 1 2 5.16 4.22 0.77 o 12 1 2 119.63 127.95 2.51 o 13 1 2 7.60 7.62 0.99 o 14 1 2 162.49 156.97 3.01 o 15 1 2 271.49 292.96 7.89 o 16 1 2 27.29 31.32 2.23 o -17 2 2 3.01 6.19 1.25 o -16 2 2 6.43 10.34 1.38 o -15 2 2 76.77 81.89 3.00 o -14 2 2 40.43 34.53 1.87 o -13 2 2 511.34 573.52 6.97 o -12 2 2 35.58 37.49 1.74 o -11 2 2 3758.57 4092.52 26.06 o -10 2 2 1137.70 1138.30 8.87 o -9 2 2 24.07 30.88 1.00 o -8 2 2 274.31 246.18 3.03 o -7 2 2 280.38 308.30 2.62 o -6 2 2 1045.20 1100.85 6.42 o -5 2 2 15.15 7.88 0.50 o -4 2 2 154.68 136.39 1.48 o -3 2 2 196.83 201.98 1.81 o -2 2 2 142.08 156.41 1.93 o -1 2 2 48.79 30.40 0.70 o 0 2 2 5.60 8.08 0.45 o 1 2 2 228.88 239.85 2.07 o 2 2 2 13.71 17.09 0.63 o 3 2 2 1126.84 1183.51 6.73 o 4 2 2 303.25 325.72 2.67 o 5 2 2 2489.46 2848.99 14.59 o 6 2 2 980.79 1016.50 6.17 o 7 2 2 129.40 105.80 1.55 o 8 2 2 142.46 131.02 1.77 o 9 2 2 0.42 1.03 0.61 o 10 2 2 94.28 85.28 2.01 o 11 2 2 0.99 0.62 0.65 o 12 2 2 29.14 28.66 1.45 o 13 2 2 175.12 180.41 3.24 o 14 2 2 89.54 80.92 3.86 o 15 2 2 38.23 43.70 2.29 o -15 3 2 3.91 4.21 1.54 o -14 3 2 0.63 2.16 1.53 o -13 3 2 51.74 54.51 2.23 o -12 3 2 50.80 52.84 2.57 o -11 3 2 5.46 4.48 0.98 o -10 3 2 572.19 614.82 6.07 o -9 3 2 392.33 409.61 4.05 o -8 3 2 286.18 288.18 3.24 o -7 3 2 3.43 7.03 0.76 o -6 3 2 298.57 292.25 3.18 o -5 3 2 185.41 169.20 2.33 o -4 3 2 47.89 36.54 1.01 o -3 3 2 648.52 688.04 4.73 o -2 3 2 809.80 887.58 5.68 o -1 3 2 84.44 88.13 1.39 o 0 3 2 643.08 622.64 4.39 o 1 3 2 90.40 78.80 1.35 o 2 3 2 130.06 125.64 3.01 o 3 3 2 0.00 0.47 0.45 o 4 3 2 0.36 0.31 0.49 o 5 3 2 31.48 24.47 0.95 o 6 3 2 7.10 11.00 0.77 o 7 3 2 320.90 330.48 4.63 o 8 3 2 0.04 0.97 0.59 o 9 3 2 2.37 4.41 0.76 o 10 3 2 5.43 6.03 0.98 o 11 3 2 57.06 52.73 1.89 o 12 3 2 10.76 7.66 1.30 o 13 3 2 27.84 22.72 3.45 o 14 3 2 138.65 97.14 3.83 o -13 4 2 0.30 1.08 1.07 o -12 4 2 20.47 13.31 1.66 o -11 4 2 14.07 11.06 1.48 o -10 4 2 38.97 29.92 1.62 o -9 4 2 58.42 65.44 1.82 o -8 4 2 186.74 210.01 3.10 o -7 4 2 2.38 0.83 0.72 o -6 4 2 2.99 2.34 0.71 o -5 4 2 74.55 69.16 1.74 o -4 4 2 142.11 162.13 2.58 o -3 4 2 5.35 10.43 0.93 o -2 4 2 1.75 0.15 0.72 o -1 4 2 31.42 32.75 1.32 o 0 4 2 57.49 60.78 1.60 o 1 4 2 269.65 297.02 3.49 o 2 4 2 5.11 2.84 0.72 o 3 4 2 303.67 300.64 3.17 o 4 4 2 0.95 0.59 0.65 o 5 4 2 77.35 68.47 1.74 o 6 4 2 388.85 368.63 4.11 o 7 4 2 2.54 4.50 0.85 o 8 4 2 50.59 39.40 1.74 o 9 4 2 40.24 33.07 2.41 o 10 4 2 27.49 35.07 2.02 o 11 4 2 24.21 27.22 1.94 o -8 5 2 0.07 0.47 0.79 o -7 5 2 36.92 45.93 1.81 o -6 5 2 0.60 1.71 0.85 o -5 5 2 44.46 76.39 2.16 o -4 5 2 45.62 45.14 1.98 o -3 5 2 203.76 216.72 4.62 o -2 5 2 296.18 321.48 4.77 o -1 5 2 170.09 225.78 3.95 o 0 5 2 188.37 206.66 4.76 o 1 5 2 2.24 1.27 1.01 o 2 5 2 0.76 1.56 0.98 o 3 5 2 183.20 199.72 3.72 o 4 5 2 98.08 73.65 3.03 o 5 5 2 0.35 0.20 0.93 o 6 5 2 1.61 -0.64 0.89 o 7 5 2 75.19 65.74 2.32 o -17 0 3 86.82 72.70 3.25 o -15 0 3 127.94 121.87 6.55 o -13 0 3 97.26 75.92 2.77 o -11 0 3 1569.67 1649.50 16.50 o -9 0 3 12.07 24.91 3.65 o -7 0 3 7305.22 8111.65 89.41 o -5 0 3 10039.08 9627.58 104.98 o -3 0 3 4504.52 4508.75 31.82 o -1 0 3 17179.65 15877.96 185.65 o 1 0 3 16734.44 15650.65 126.46 o 3 0 3 318.90 249.22 2.83 o 5 0 3 106.02 110.46 1.62 o 7 0 3 176.22 184.37 3.35 o 9 0 3 891.27 941.75 10.59 o 11 0 3 84.44 78.25 5.13 o 13 0 3 14.92 14.26 1.32 o 15 0 3 120.36 111.01 5.82 o -18 1 3 208.45 225.51 5.51 o -17 1 3 67.13 64.37 3.53 o -16 1 3 12.50 14.14 1.24 o -15 1 3 122.93 111.83 2.28 o -14 1 3 155.14 157.58 2.57 o -13 1 3 71.57 63.83 1.68 o -12 1 3 69.63 78.94 1.68 o -11 1 3 1288.77 1353.67 9.00 o -10 1 3 362.80 398.45 5.07 o -9 1 3 185.71 158.70 1.99 o -8 1 3 61.42 56.09 0.86 o -7 1 3 1434.57 1545.37 7.59 o -6 1 3 841.06 779.66 4.19 o -5 1 3 388.17 370.67 2.52 o -4 1 3 699.99 680.61 4.33 o -3 1 3 3567.99 3467.36 18.32 o -2 1 3 217.50 246.03 2.24 o -1 1 3 300.73 261.02 2.03 o 0 1 3 5011.20 4976.01 23.61 o 1 1 3 12824.43 13106.00 60.92 o 2 1 3 5202.83 5157.40 24.52 o 3 1 3 2569.01 2684.38 18.51 o 4 1 3 12.04 10.68 0.52 o 5 1 3 0.44 3.27 0.38 o 6 1 3 250.45 280.29 2.30 o 7 1 3 12.84 19.79 0.67 o 8 1 3 192.38 181.23 2.14 o 9 1 3 18.38 17.58 1.23 o 10 1 3 0.04 -0.21 0.60 o 11 1 3 36.06 33.46 1.37 o 12 1 3 34.88 41.01 1.58 o 13 1 3 7.13 7.06 1.28 o 14 1 3 37.66 34.42 2.01 o 15 1 3 0.02 -0.09 1.69 o 16 1 3 407.80 416.84 8.41 o -17 2 3 18.89 16.93 1.70 o -16 2 3 64.58 70.55 2.61 o -15 2 3 39.16 43.22 2.10 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