#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:42:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181187 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226647.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_2226647_Fobs loop_ _publ_author_name 'Eltayeb, Naser Eltaher' 'Teoh, Siang Guan' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' _publ_section_title ; (E)-4-Hydroxy-2-[(2-hydroxyphenyl)iminiomethyl]phenolate ; _journal_coeditor_code RZ2453 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1536 _journal_page_last o1537 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.242 _cell_angle_gamma 90.000 _cell_length_a 11.0479 _cell_length_b 8.1873 _cell_length_c 22.8577 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7087 _cod_data_source_file rz2453Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' taher91m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.95 _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' '-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 13270.83 11467.13 392.32 o 4 0 0 2447.22 2156.30 47.03 o 6 0 0 3271.31 2751.55 120.48 o 8 0 0 4959.62 -0.33 7.49 o 10 0 0 95.78 86.97 20.97 o 12 0 0 282.35 307.54 33.66 o 14 0 0 259.14 292.91 37.89 o 1 1 0 198.14 161.10 11.30 o 3 1 0 325.07 332.18 11.17 o 5 1 0 548.30 519.01 13.47 o 7 1 0 6795.80 6936.35 81.72 o 9 1 0 2099.97 2098.91 50.63 o 11 1 0 233.50 238.28 21.25 o 13 1 0 545.51 519.67 31.67 o 15 1 0 0.26 10.19 18.53 o 0 2 0 3084.63 3008.64 49.08 o 2 2 0 53930.92 62985.25 3659.00 o 4 2 0 410.67 378.70 18.17 o 6 2 0 667.33 744.06 18.59 o 8 2 0 63.26 59.28 10.09 o 10 2 0 126.08 143.86 17.48 o 12 2 0 62.05 68.77 15.48 o 14 2 0 76.25 64.50 18.19 o 1 3 0 669.26 685.41 18.51 o 3 3 0 1491.28 1894.34 88.01 o 5 3 0 9930.85 10352.88 128.58 o 7 3 0 19.62 27.23 6.13 o 9 3 0 31.58 38.13 12.16 o 11 3 0 11.79 40.75 14.48 o 13 3 0 11.03 24.52 15.73 o 0 4 0 422.50 490.31 23.77 o 2 4 0 1381.18 1237.81 63.86 o 4 4 0 1984.11 2174.65 100.13 o 6 4 0 492.98 605.21 17.16 o 8 4 0 483.74 462.59 25.64 o 10 4 0 312.91 283.50 21.88 o 12 4 0 21.99 5.65 16.13 o 14 4 0 11.23 24.72 18.59 o 1 5 0 167.37 153.23 9.51 o 3 5 0 67.75 44.46 11.00 o 5 5 0 2.86 4.83 7.86 o 7 5 0 3655.59 3431.16 60.83 o 9 5 0 30.49 15.88 10.53 o 11 5 0 45.63 59.09 19.07 o 13 5 0 3.09 6.21 21.20 o 0 6 0 4509.13 4265.24 85.09 o 2 6 0 115.81 120.42 18.19 o 4 6 0 595.91 659.56 22.15 o 6 6 0 33.62 19.67 11.51 o 8 6 0 33.58 16.17 11.53 o 10 6 0 706.63 559.83 38.24 o 12 6 0 2.21 17.92 29.74 o 1 7 0 89.45 58.07 14.70 o 3 7 0 52.43 77.92 11.48 o 5 7 0 323.37 243.90 18.17 o 7 7 0 32.29 31.34 14.25 o 9 7 0 407.10 377.12 29.05 o 11 7 0 162.26 114.70 27.35 o 0 8 0 0.04 2.08 19.54 o 2 8 0 44.05 43.62 13.90 o 4 8 0 0.75 8.67 11.03 o 6 8 0 59.53 31.15 23.32 o 8 8 0 17.89 30.69 18.03 o 10 8 0 333.13 350.74 39.55 o 1 9 0 6.29 15.70 16.98 o 3 9 0 140.99 118.31 18.97 o 5 9 0 23.15 16.33 14.25 o 7 9 0 6.45 3.14 16.40 o 9 9 0 18.81 42.27 20.42 o 0 10 0 494.71 589.78 60.69 o 2 10 0 227.28 163.54 33.92 o 4 10 0 46.62 76.59 31.95 o 6 10 0 388.54 487.62 36.96 o 1 11 0 14.99 28.86 23.57 o 3 11 0 89.34 106.48 36.01 o -15 1 1 254.62 308.70 31.97 o -13 1 1 33.61 77.62 16.12 o -11 1 1 4.96 8.02 11.68 o -9 1 1 928.12 932.55 32.86 o -7 1 1 4796.12 5023.80 58.24 o -5 1 1 34.39 25.53 4.97 o -3 1 1 31122.66 30394.04 332.91 o -1 1 1 2042.04 2344.45 107.78 o 1 1 1 2408.92 3201.61 46.78 o 3 1 1 11809.43 11076.78 122.35 o 5 1 1 4105.01 4026.44 57.05 o 7 1 1 818.60 884.61 21.86 o 9 1 1 1178.59 1188.24 37.82 o 11 1 1 59.08 42.29 14.12 o 13 1 1 104.47 115.24 19.30 o 15 1 1 265.72 275.90 27.61 o -14 2 1 1.82 22.99 16.37 o -12 2 1 203.17 204.40 20.57 o -10 2 1 587.39 620.47 29.99 o -8 2 1 0.00 -6.18 6.18 o -6 2 1 4318.82 4570.82 68.38 o -4 2 1 6072.09 5629.01 80.09 o -2 2 1 50397.77 57478.78 3338.78 o 0 2 1 468.33 490.76 17.63 o 2 2 1 46722.96 52406.77 2550.41 o 4 2 1 4717.41 5176.71 63.83 o 6 2 1 201.84 288.29 11.08 o 8 2 1 65.06 65.77 14.50 o 10 2 1 169.34 182.89 19.34 o 12 2 1 176.69 150.25 20.63 o 14 2 1 12.66 18.78 15.77 o -13 3 1 694.65 682.18 35.20 o -11 3 1 116.86 119.33 17.67 o -9 3 1 28.78 13.96 12.68 o -7 3 1 5.84 7.99 10.68 o -5 3 1 7321.33 6883.79 96.74 o -3 3 1 12.94 21.25 4.19 o -1 3 1 516.57 444.84 17.06 o 1 3 1 4377.38 4289.06 59.30 o 3 3 1 3567.92 4267.68 203.47 o 5 3 1 2501.98 2710.31 36.43 o 7 3 1 10.60 8.59 6.13 o 9 3 1 3.04 -0.77 10.59 o 11 3 1 767.85 769.81 36.74 o 13 3 1 47.97 30.73 16.33 o -14 4 1 269.42 265.70 27.94 o -12 4 1 22.62 18.10 17.32 o -10 4 1 329.00 373.66 44.75 o -8 4 1 599.28 619.56 27.81 o -6 4 1 257.15 266.72 22.22 o -4 4 1 4715.95 5639.33 280.96 o -2 4 1 99.06 103.45 10.79 o 0 4 1 1636.65 1751.92 27.04 o 2 4 1 7653.64 7467.60 448.79 o 4 4 1 4666.11 5707.68 323.15 o 6 4 1 80.76 50.12 7.59 o 8 4 1 313.48 305.15 17.23 o 10 4 1 584.98 492.41 27.76 o 12 4 1 195.48 184.65 23.48 o 14 4 1 2.14 43.69 24.36 o -13 5 1 47.58 76.36 21.57 o -11 5 1 119.19 68.38 17.09 o -9 5 1 129.28 121.02 20.92 o -7 5 1 3899.49 4046.56 76.48 o -5 5 1 112.75 111.29 9.61 o -3 5 1 1364.12 1411.52 27.06 o -1 5 1 791.90 755.26 19.40 o 1 5 1 2116.98 2177.22 31.27 o 3 5 1 35.85 24.10 9.09 o 5 5 1 24.70 23.92 8.87 o 7 5 1 82.54 67.51 12.06 o 9 5 1 0.35 7.61 10.39 o 11 5 1 24.86 45.25 22.24 o 13 5 1 3.54 21.61 39.66 o -12 6 1 201.37 269.51 30.15 o -10 6 1 36.04 15.13 17.14 o -8 6 1 3.37 27.79 11.77 o -6 6 1 131.83 163.26 19.81 o -4 6 1 464.93 430.22 29.24 o -2 6 1 521.93 552.15 20.99 o 0 6 1 1664.47 1766.68 37.09 o 2 6 1 13.53 15.07 8.08 o 4 6 1 0.10 -0.42 7.45 o 6 6 1 244.49 304.94 32.59 o 8 6 1 1628.61 1425.79 52.76 o 10 6 1 0.98 -3.95 13.01 o 12 6 1 6.59 -7.97 19.85 o -11 7 1 45.71 61.88 22.72 o -9 7 1 1229.96 1119.86 43.52 o -7 7 1 728.31 760.83 52.49 o -5 7 1 2465.15 2270.43 46.94 o -3 7 1 143.85 134.97 14.58 o -1 7 1 0.24 1.50 8.81 o 1 7 1 6.92 4.03 10.50 o 3 7 1 5.55 -3.58 8.45 o 5 7 1 95.37 110.02 14.07 o 7 7 1 13.21 47.67 14.28 o 9 7 1 28.51 42.30 16.97 o 11 7 1 159.28 243.34 33.49 o -10 8 1 129.01 135.22 23.00 o -8 8 1 0.84 6.66 19.02 o -6 8 1 0.04 12.20 14.90 o -4 8 1 14.99 -3.37 10.57 o -2 8 1 765.81 790.10 34.68 o 0 8 1 53.67 20.32 14.72 o 2 8 1 88.31 25.53 13.93 o 4 8 1 49.60 48.17 12.79 o 6 8 1 152.84 121.80 59.06 o 8 8 1 0.01 -15.53 15.53 o 10 8 1 1.51 23.30 20.03 o -9 9 1 40.67 54.16 21.57 o -7 9 1 34.08 24.43 17.98 o -5 9 1 8.78 17.87 13.65 o -3 9 1 1176.47 1150.03 42.24 o -1 9 1 231.42 270.74 28.61 o 1 9 1 277.29 295.41 29.57 o 3 9 1 1.33 10.27 14.21 o 5 9 1 16.60 44.37 21.96 o 7 9 1 22.63 17.79 18.55 o 9 9 1 795.14 1045.15 51.28 o -6 10 1 6.49 22.65 21.59 o -4 10 1 27.61 24.03 18.27 o -2 10 1 8.20 19.42 21.60 o 0 10 1 640.72 659.53 44.32 o 2 10 1 111.38 111.60 24.98 o 4 10 1 10.25 21.84 24.43 o 6 10 1 249.56 298.69 30.25 o -3 11 1 6.73 -12.92 22.49 o -1 11 1 40.56 53.68 24.39 o 1 11 1 36.00 33.37 24.57 o 3 11 1 155.74 140.92 70.13 o -14 0 2 143.53 190.42 31.39 o -12 0 2 213.03 212.99 37.92 o -10 0 2 3276.46 3558.35 95.84 o -6 0 2 1809.69 1807.36 50.49 o -4 0 2 115.54 109.38 10.41 o -2 0 2 12.89 -1.86 6.19 o 0 0 2 16567.01 20021.38 325.97 o 2 0 2 5432.82 5234.54 92.55 o 4 0 2 2670.81 2515.19 92.91 o 6 0 2 747.24 837.20 32.70 o 8 0 2 2828.87 2811.07 160.91 o 10 0 2 10.76 -18.23 18.23 o 12 0 2 3.72 -4.31 17.69 o 14 0 2 1794.16 1841.57 79.43 o -15 1 2 131.40 173.22 23.12 o -13 1 2 0.20 21.17 13.62 o -11 1 2 717.83 658.59 30.46 o -9 1 2 95.81 97.41 13.69 o -7 1 2 92.00 94.57 7.29 o -5 1 2 499.55 503.63 18.03 o -3 1 2 55203.31 54631.41 662.93 o -1 1 2 12235.02 13926.54 595.48 o 1 1 2 325.45 384.17 12.43 o 3 1 2 756.30 783.55 16.01 o 5 1 2 657.16 654.86 20.44 o 7 1 2 11.50 9.01 6.50 o 9 1 2 7.21 6.87 10.72 o 11 1 2 106.60 86.57 17.10 o 13 1 2 199.46 245.64 25.52 o -14 2 2 138.53 123.34 19.95 o -12 2 2 2985.22 2951.75 65.24 o -10 2 2 318.67 336.43 20.56 o -8 2 2 0.01 -8.59 8.59 o -6 2 2 15.52 40.51 11.14 o -4 2 2 1207.49 1027.31 108.04 o -2 2 2 1526.85 1658.60 79.30 o 0 2 2 1367.36 1306.88 22.28 o 2 2 2 7899.59 9076.93 364.05 o 4 2 2 3117.17 2918.12 42.08 o 6 2 2 2045.11 2153.95 27.54 o 8 2 2 311.82 283.85 16.68 o 10 2 2 1069.12 1027.42 37.63 o 12 2 2 883.83 810.84 41.95 o 14 2 2 1.76 25.23 19.58 o -13 3 2 25.39 69.03 16.64 o -11 3 2 15.33 29.73 13.24 o -9 3 2 306.36 279.84 19.31 o -7 3 2 1044.64 1009.13 40.82 o -5 3 2 42938.48 43084.78 509.94 o -3 3 2 1.56 0.21 4.93 o -1 3 2 3506.57 3365.75 48.99 o 1 3 2 3907.92 2570.31 764.56 o 3 3 2 6756.64 8161.87 475.49 o 5 3 2 3476.14 3544.87 45.09 o 7 3 2 694.40 767.30 23.01 o 9 3 2 517.47 492.87 25.98 o 11 3 2 44.00 47.13 15.71 o 13 3 2 10.58 4.10 16.21 o -14 4 2 758.71 692.73 39.94 o -12 4 2 171.18 142.18 19.68 o -10 4 2 422.85 428.09 41.43 o -8 4 2 78.07 92.79 14.56 o -6 4 2 265.18 285.62 28.62 o -4 4 2 143.67 191.63 10.37 o -2 4 2 77.41 67.56 17.11 o 0 4 2 411.91 402.38 14.74 o 2 4 2 6275.07 6615.00 86.19 o 4 4 2 277.46 342.97 20.18 o 6 4 2 1627.00 1734.96 36.99 o 8 4 2 1610.18 1532.03 35.63 o 10 4 2 532.53 435.72 28.42 o 12 4 2 11.52 -0.71 17.67 o 14 4 2 68.68 55.08 25.49 o -13 5 2 0.17 31.23 22.66 o -11 5 2 397.64 438.45 40.44 o -9 5 2 617.03 594.94 29.32 o -7 5 2 8404.70 8332.96 135.55 o -5 5 2 52.66 62.51 9.12 o -3 5 2 852.30 866.06 19.44 o -1 5 2 597.70 557.72 15.51 o 1 5 2 2994.51 3057.47 37.22 o 3 5 2 40.41 11.92 8.48 o 5 5 2 83.65 89.92 11.08 o 7 5 2 1013.15 916.25 30.41 o 9 5 2 11.37 27.34 11.41 o 11 5 2 72.67 95.89 23.62 o 13 5 2 2.11 11.68 19.47 o -12 6 2 3.74 16.69 21.82 o -10 6 2 518.62 481.97 32.97 o -8 6 2 191.73 176.29 17.62 o -6 6 2 51.56 63.91 12.57 o -4 6 2 666.36 705.60 38.58 o -2 6 2 351.59 359.05 39.03 o 0 6 2 2541.21 2700.12 41.96 o 2 6 2 3.45 -7.88 7.88 o 4 6 2 76.11 91.84 11.43 o 6 6 2 405.92 387.23 24.81 o 8 6 2 3.01 36.95 14.50 o 10 6 2 40.69 35.89 15.75 o 12 6 2 77.70 77.85 31.72 o -11 7 2 110.65 99.22 26.18 o -9 7 2 1877.52 1613.86 49.94 o -7 7 2 143.48 140.94 19.20 o -5 7 2 17.34 16.00 11.58 o -3 7 2 548.83 573.25 23.54 o -1 7 2 2624.33 2550.62 50.09 o 1 7 2 291.98 313.69 19.84 o 3 7 2 4.68 20.09 9.86 o 5 7 2 262.32 155.66 15.97 o 7 7 2 327.12 372.58 41.18 o 9 7 2 5.22 32.54 19.85 o 11 7 2 377.29 352.97 43.71 o -10 8 2 3.83 7.97 19.01 o -8 8 2 557.81 800.89 41.57 o -6 8 2 209.02 197.36 28.86 o -4 8 2 256.14 269.90 19.47 o -2 8 2 115.74 122.84 18.93 o 0 8 2 127.31 135.13 22.13 o 2 8 2 478.59 514.43 29.88 o 4 8 2 9.57 21.96 11.62 o 6 8 2 8.07 -5.05 14.55 o 8 8 2 10.43 8.43 16.46 o 10 8 2 26.94 -0.69 19.73 o -9 9 2 388.04 419.81 35.88 o -7 9 2 46.34 45.27 19.00 o -5 9 2 847.61 851.36 37.04 o -3 9 2 9.57 22.76 14.01 o -1 9 2 51.82 50.29 18.63 o 1 9 2 952.69 1046.52 50.45 o 3 9 2 777.45 723.96 37.25 o 5 9 2 167.11 160.10 28.45 o 7 9 2 50.01 78.55 27.57 o 9 9 2 142.91 145.41 26.88 o -6 10 2 450.95 539.80 44.98 o -4 10 2 29.99 42.19 21.35 o -2 10 2 65.66 69.79 26.18 o 0 10 2 348.25 352.34 34.32 o 2 10 2 3.04 -17.44 18.56 o 4 10 2 5.83 8.98 17.32 o 6 10 2 7.35 -20.73 20.73 o -3 11 2 4.92 -16.49 19.01 o -1 11 2 48.25 38.12 24.19 o 1 11 2 35.36 35.80 24.28 o 3 11 2 460.97 307.91 81.59 o -15 1 3 73.49 97.02 24.43 o -13 1 3 38.46 47.72 15.12 o -11 1 3 180.22 182.79 17.92 o -9 1 3 16.47 15.85 8.85 o -7 1 3 227.13 207.58 10.81 o -5 1 3 1897.53 1856.12 35.92 o -3 1 3 26838.25 25934.21 342.55 o -1 1 3 11448.95 12956.55 703.19 o 1 1 3 621.23 816.28 41.87 o 3 1 3 612.88 567.54 21.80 o 5 1 3 1161.67 1183.73 27.79 o 7 1 3 398.60 428.38 25.99 o 9 1 3 13.18 9.83 11.16 o 11 1 3 419.52 371.65 27.82 o 13 1 3 44.01 46.05 16.96 o -14 2 3 50.19 63.89 20.88 o -12 2 3 154.95 192.38 20.23 o -10 2 3 62.79 58.66 12.61 o -8 2 3 109.75 97.23 17.77 o -6 2 3 1230.56 1397.67 37.45 o -4 2 3 167.90 133.92 22.10 o -2 2 3 7427.11 8568.46 437.37 o 0 2 3 18.82 13.68 4.22 o 2 2 3 751.45 926.16 19.18 o 4 2 3 1286.39 1470.78 27.27 o 6 2 3 7.00 -0.97 4.73 o 8 2 3 257.93 243.88 18.76 o 10 2 3 5.29 15.37 12.93 o 12 2 3 336.88 301.20 30.86 o 14 2 3 166.86 177.60 23.74 o -13 3 3 211.05 207.84 23.14 o -11 3 3 158.90 150.13 16.92 o -9 3 3 181.08 174.99 24.25 o -7 3 3 1271.07 1253.18 33.80 o -5 3 3 10562.78 10743.25 140.61 o -3 3 3 398.58 411.78 14.13 o -1 3 3 885.83 764.28 18.76 o 1 3 3 423.95 427.44 13.52 o 3 3 3 3.43 8.56 5.02 o 5 3 3 270.94 355.72 12.82 o 7 3 3 4.19 3.86 11.27 o 9 3 3 173.72 140.95 17.19 o 11 3 3 164.61 127.80 28.41 o 13 3 3 32.52 31.47 18.37 o -14 4 3 112.81 154.27 34.90 o -12 4 3 402.56 422.65 27.96 o -10 4 3 356.13 375.26 38.86 o -8 4 3 2416.16 2447.29 55.01 o -6 4 3 2479.93 2390.31 48.75 o -4 4 3 1365.07 1738.36 86.27 o -2 4 3 301.00 293.73 16.72 o 0 4 3 2155.86 2173.61 27.32 o 2 4 3 2877.04 2984.07 41.50 o 4 4 3 422.36 542.39 29.77 o 6 4 3 1151.03 1123.33 30.13 o 8 4 3 640.23 601.94 24.00 o 10 4 3 42.28 27.11 14.15 o 12 4 3 59.08 67.92 33.55 o -13 5 3 70.51 99.34 28.54 o -11 5 3 74.22 96.24 29.62 o -9 5 3 94.21 116.52 16.61 o -7 5 3 4450.29 4299.93 83.05 o -5 5 3 19.50 30.49 6.10 o -3 5 3 106.88 81.90 7.68 o -1 5 3 472.75 593.81 15.90 o 1 5 3 608.98 618.79 15.02 o 3 5 3 955.83 955.94 74.42 o 5 5 3 40.77 63.74 10.37 o 7 5 3 562.20 452.01 26.22 o 9 5 3 3.61 11.12 15.49 o 11 5 3 23.23 55.57 24.83 o 13 5 3 21.79 -22.09 55.63 o -12 6 3 25.57 55.55 30.23 o -10 6 3 2381.56 2505.03 98.41 o -8 6 3 384.72 336.84 36.12 o -6 6 3 13.86 7.20 9.98 o -4 6 3 159.55 161.86 12.76 o -2 6 3 1746.69 1699.29 42.06 o 0 6 3 107.77 164.45 12.36 o 2 6 3 169.55 188.65 13.79 o 4 6 3 34.06 25.17 9.12 o 6 6 3 790.70 736.41 40.18 o 8 6 3 31.47 83.24 24.52 o 10 6 3 1.98 -8.99 14.45 o 12 6 3 85.20 69.13 25.55 o -11 7 3 2.34 -18.14 18.14 o -9 7 3 381.64 292.69 41.11 o -7 7 3 132.86 129.01 18.66 o -5 7 3 39.59 25.03 10.95 o -3 7 3 1307.31 1366.74 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