#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181109 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/89/2218918.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_2218918_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; 2,3,4-Trihydroxybenzaldehyde ; _journal_coeditor_code BT2748 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1565 _journal_volume 64 _journal_year 2008 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.524 _cell_angle_gamma 90.000 _cell_length_a 3.6222 _cell_length_b 24.0056 _cell_length_c 14.8965 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file bt2748Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.34 _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' 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 0 535.01 556.16 73.90 o 4 0 0 344.06 311.45 91.79 o 3 1 0 117.71 96.83 41.50 o 0 2 0 299.16 -4.01 2.68 o 2 2 0 753.79 752.74 59.62 o 4 2 0 543.89 777.40 71.85 o 1 3 0 18385.77 17996.90 482.20 o 3 3 0 285.00 386.01 43.73 o 0 4 0 10803.08 10780.30 284.93 o 2 4 0 2938.19 2885.65 104.00 o 4 4 0 16.73 8.32 43.00 o 1 5 0 7287.28 7048.71 153.70 o 3 5 0 219.10 233.21 32.32 o 0 6 0 129.39 139.73 20.83 o 2 6 0 5344.55 5238.31 166.98 o 4 6 0 355.88 317.17 56.68 o 1 7 0 537.47 437.30 21.47 o 3 7 0 603.08 726.86 53.43 o 0 8 0 8.22 24.98 12.09 o 2 8 0 2060.80 2104.05 72.06 o 4 8 0 98.77 70.87 39.34 o 1 9 0 1366.22 1376.18 35.95 o 3 9 0 113.49 69.84 30.20 o 0 10 0 1431.08 1328.03 54.76 o 2 10 0 606.10 615.33 33.60 o 4 10 0 1795.49 1837.52 233.66 o 1 11 0 1463.55 1402.84 38.50 o 3 11 0 23.85 -0.44 24.25 o 0 12 0 6953.72 7135.61 211.01 o 2 12 0 626.28 614.98 45.98 o 4 12 0 470.10 559.27 73.97 o 1 13 0 415.52 463.87 26.79 o 3 13 0 279.44 269.07 44.84 o 0 14 0 336.53 340.07 36.85 o 2 14 0 141.17 153.50 28.85 o 4 14 0 364.29 370.47 65.98 o 1 15 0 94.03 75.70 15.95 o 3 15 0 568.63 539.57 62.01 o 0 16 0 494.78 517.27 44.00 o 2 16 0 628.31 590.35 49.45 o 4 16 0 373.62 469.39 81.39 o 1 17 0 6.51 -13.31 12.97 o 3 17 0 117.82 97.95 36.41 o 0 18 0 1339.75 1366.01 74.81 o 2 18 0 289.45 237.48 35.25 o 1 19 0 0.70 13.33 20.96 o 3 19 0 559.30 523.76 56.29 o 0 20 0 95.78 64.29 36.63 o 2 20 0 658.10 650.40 56.93 o 1 21 0 143.41 110.52 27.91 o 3 21 0 160.63 156.19 38.38 o 0 22 0 810.34 683.68 60.11 o 2 22 0 185.99 139.49 33.76 o 1 23 0 1099.88 1001.18 61.01 o 3 23 0 37.77 54.64 34.49 o 0 24 0 66.73 63.92 37.35 o 2 24 0 4.67 -22.39 25.38 o 1 25 0 250.72 188.32 37.60 o 0 26 0 677.56 612.89 131.48 o 2 26 0 26.88 8.88 29.43 o 1 27 0 75.96 51.68 24.97 o 0 28 0 0.67 40.92 41.39 o 2 28 0 24.29 3.47 34.44 o 1 29 0 40.62 23.64 32.41 o 0 30 0 4.38 13.85 43.70 o -3 1 1 150.24 190.01 41.38 o -1 1 1 44.18 37.19 19.05 o 1 1 1 26140.13 25506.75 829.87 o 3 1 1 186.01 142.39 34.52 o -4 2 1 40.80 85.47 31.64 o -2 2 1 926.40 1017.05 72.06 o 0 2 1 980.10 853.16 21.82 o 2 2 1 6099.16 6005.23 229.45 o 4 2 1 449.17 478.55 83.27 o -3 3 1 507.45 526.95 48.48 o -1 3 1 21482.54 20488.70 537.48 o 1 3 1 10192.37 9936.30 274.45 o 3 3 1 68.90 101.91 25.76 o -4 4 1 139.46 140.73 47.20 o -2 4 1 21.46 20.69 15.34 o 0 4 1 5769.85 5605.66 100.58 o 2 4 1 5140.69 5050.66 138.90 o 4 4 1 1.62 34.46 44.98 o -3 5 1 100.01 88.85 37.75 o -1 5 1 2088.52 2140.14 55.89 o 1 5 1 4834.98 4578.07 105.03 o 3 5 1 2873.58 2926.85 107.21 o -4 6 1 18.82 39.03 37.93 o -2 6 1 1245.75 1312.19 53.58 o 0 6 1 2846.47 2836.14 57.22 o 2 6 1 533.83 646.33 35.05 o 4 6 1 51.91 4.26 42.47 o -3 7 1 519.23 468.64 54.78 o -1 7 1 1610.91 1648.34 43.98 o 1 7 1 659.39 676.60 25.39 o 3 7 1 2087.22 2174.54 136.97 o -4 8 1 27.37 33.47 36.91 o -2 8 1 1550.40 1461.43 75.70 o 0 8 1 7324.39 6960.15 129.22 o 2 8 1 734.36 749.76 48.39 o 4 8 1 45.51 3.05 35.06 o -3 9 1 32.14 12.26 25.21 o -1 9 1 2400.94 2561.05 57.50 o 1 9 1 3417.04 3172.14 84.56 o 3 9 1 755.34 788.64 69.04 o -4 10 1 25.69 60.36 41.76 o -2 10 1 222.42 267.14 35.58 o 0 10 1 799.66 827.57 35.58 o 2 10 1 47.01 56.83 20.19 o 4 10 1 520.76 657.75 86.85 o -3 11 1 315.39 323.95 45.75 o -1 11 1 4780.51 4930.47 100.48 o 1 11 1 641.18 764.13 29.85 o 3 11 1 68.64 45.19 29.17 o -4 12 1 129.70 208.76 65.76 o -2 12 1 957.84 956.45 43.58 o 0 12 1 3550.16 3760.93 87.45 o 2 12 1 7.96 16.87 18.54 o 4 12 1 237.07 235.79 67.84 o -3 13 1 95.29 72.64 32.94 o -1 13 1 2352.14 2500.22 60.95 o 1 13 1 1813.28 1793.89 52.29 o 3 13 1 363.83 284.93 47.78 o -4 14 1 112.56 72.69 44.45 o -2 14 1 175.31 175.30 36.38 o 0 14 1 1598.39 1685.62 51.14 o 2 14 1 265.64 294.89 36.72 o 4 14 1 211.44 221.74 86.24 o -3 15 1 44.71 70.07 31.31 o -1 15 1 1261.54 1248.91 41.73 o 1 15 1 134.15 137.07 19.13 o 3 15 1 341.05 321.89 52.08 o -4 16 1 153.79 112.20 49.24 o -2 16 1 81.93 15.26 21.28 o 0 16 1 951.74 1072.68 43.09 o 2 16 1 63.35 42.21 33.39 o 4 16 1 372.79 309.49 74.82 o -3 17 1 379.18 422.32 56.94 o -1 17 1 1393.15 1435.86 89.90 o 1 17 1 489.65 531.09 39.66 o 3 17 1 512.01 414.35 58.48 o -2 18 1 82.84 36.52 23.66 o 0 18 1 472.02 484.48 51.03 o 2 18 1 95.05 62.69 24.83 o -3 19 1 66.79 58.28 29.51 o -1 19 1 604.10 563.88 42.71 o 1 19 1 14.70 -0.36 16.34 o 3 19 1 176.55 138.44 41.96 o -2 20 1 484.19 521.65 51.62 o 0 20 1 1160.11 1104.72 50.05 o 2 20 1 528.95 558.80 54.03 o -3 21 1 59.49 88.08 35.20 o -1 21 1 50.36 46.20 19.53 o 1 21 1 342.32 376.56 58.24 o 3 21 1 821.33 708.12 73.17 o -2 22 1 3.33 21.96 25.66 o 0 22 1 119.20 80.74 21.34 o 2 22 1 238.13 237.40 58.26 o -3 23 1 65.97 85.55 36.89 o -1 23 1 299.06 246.57 34.41 o 1 23 1 269.19 190.80 43.15 o 3 23 1 353.95 298.15 58.15 o -2 24 1 153.30 113.98 41.54 o 0 24 1 397.93 358.72 40.23 o 2 24 1 55.37 77.28 31.65 o -1 25 1 252.88 210.28 35.20 o 1 25 1 33.54 31.03 22.76 o -2 26 1 124.76 66.83 34.12 o 0 26 1 308.63 303.74 45.22 o 2 26 1 116.54 79.25 36.83 o -1 27 1 113.67 78.11 28.10 o 1 27 1 441.05 463.65 56.93 o -2 28 1 1.43 -24.60 32.43 o 0 28 1 20.27 -5.00 26.18 o 2 28 1 6.64 31.59 34.64 o -1 29 1 60.31 49.73 33.09 o 1 29 1 57.27 52.46 34.50 o 0 30 1 27.22 7.57 36.40 o -4 0 2 124.07 132.74 44.76 o -2 0 2 561.27 708.86 80.91 o 0 0 2 7376.86 6952.49 329.07 o 2 0 2 827.56 846.38 83.63 o 4 0 2 125.58 121.31 52.34 o -3 1 2 42.31 13.90 23.54 o -1 1 2 35849.20 33254.84 876.44 o 1 1 2 576.95 520.71 44.04 o 3 1 2 1347.92 1519.12 87.65 o -4 2 2 61.55 86.16 44.14 o -2 2 2 1731.09 1927.46 93.31 o 0 2 2 4080.69 3995.96 86.44 o 2 2 2 262.03 276.41 37.27 o 4 2 2 235.95 191.54 61.97 o -3 3 2 163.52 139.54 41.87 o -1 3 2 8919.69 8103.44 220.90 o 1 3 2 1552.73 1555.57 56.37 o 3 3 2 687.88 716.81 60.98 o -4 4 2 28.62 -9.70 36.10 o -2 4 2 2050.84 1974.06 94.10 o 0 4 2 1505.60 1451.40 32.06 o 2 4 2 3652.24 3852.02 131.16 o 4 4 2 176.37 77.66 103.99 o -3 5 2 188.04 229.98 47.03 o -1 5 2 2130.31 2188.04 90.15 o 1 5 2 886.77 865.49 33.18 o 3 5 2 155.51 183.91 36.46 o -4 6 2 7.74 43.97 33.75 o -2 6 2 1516.80 1493.29 63.34 o 0 6 2 318.39 277.50 15.59 o 2 6 2 54.37 49.66 13.97 o 4 6 2 725.28 722.04 100.15 o -3 7 2 102.12 116.19 26.80 o -1 7 2 1034.22 1047.36 31.81 o 1 7 2 2803.31 2561.87 78.82 o 3 7 2 1395.79 1092.29 98.24 o -4 8 2 1.16 -22.50 31.48 o -2 8 2 752.76 834.09 54.28 o 0 8 2 733.99 744.88 24.41 o 2 8 2 168.39 189.87 16.66 o 4 8 2 764.23 667.27 78.25 o -3 9 2 108.76 130.30 33.57 o -1 9 2 1136.34 1235.60 34.85 o 1 9 2 575.48 538.42 34.39 o 3 9 2 584.64 525.13 58.64 o -4 10 2 46.27 14.04 36.79 o -2 10 2 308.58 355.33 28.37 o 0 10 2 4351.47 4616.56 93.19 o 2 10 2 692.55 605.47 45.63 o 4 10 2 83.87 32.58 40.60 o -3 11 2 97.70 134.30 34.58 o -1 11 2 764.75 783.15 29.55 o 1 11 2 58.58 45.01 21.45 o 3 11 2 1137.68 1172.29 84.51 o -4 12 2 120.79 98.99 52.35 o -2 12 2 213.61 194.35 23.02 o 0 12 2 240.41 250.03 18.16 o 2 12 2 67.20 45.15 22.18 o 4 12 2 397.17 411.81 67.16 o -3 13 2 15.51 23.70 26.17 o -1 13 2 721.22 760.76 34.72 o 1 13 2 1973.43 1868.05 71.20 o 3 13 2 1775.60 1683.48 102.95 o -4 14 2 146.64 274.68 74.72 o -2 14 2 459.52 456.40 41.48 o 0 14 2 246.75 283.54 22.35 o 2 14 2 90.40 54.02 32.01 o 4 14 2 84.20 21.60 52.78 o -3 15 2 59.92 27.11 27.48 o -1 15 2 1272.32 1333.87 44.10 o 1 15 2 1621.42 1458.33 60.15 o 3 15 2 393.43 358.00 54.20 o -4 16 2 14.04 41.69 54.83 o -2 16 2 68.00 87.47 24.76 o 0 16 2 329.61 362.04 27.17 o 2 16 2 1251.59 1321.77 73.06 o -3 17 2 0.88 6.55 29.14 o -1 17 2 75.82 78.82 15.76 o 1 17 2 561.68 517.98 41.31 o 3 17 2 65.23 6.21 29.98 o -2 18 2 154.72 145.27 31.18 o 0 18 2 7.57 -0.25 13.95 o 2 18 2 226.09 169.53 33.58 o -3 19 2 91.29 116.79 34.86 o -1 19 2 519.36 480.21 35.16 o 1 19 2 195.37 197.42 28.94 o 3 19 2 818.01 690.06 73.24 o -2 20 2 159.65 88.64 28.83 o 0 20 2 183.40 222.68 26.35 o 2 20 2 656.10 617.67 56.25 o -3 21 2 43.04 35.82 30.37 o -1 21 2 378.99 342.49 54.28 o 1 21 2 15.25 7.78 17.94 o 3 21 2 124.05 79.80 34.60 o -2 22 2 149.44 124.89 32.75 o 0 22 2 546.68 513.72 49.37 o 2 22 2 625.61 741.61 112.07 o -3 23 2 10.46 4.58 31.09 o -1 23 2 645.70 638.84 49.40 o 1 23 2 5.84 4.53 19.90 o 3 23 2 97.84 95.63 38.24 o -2 24 2 130.22 115.93 30.31 o 0 24 2 349.86 351.74 39.49 o 2 24 2 8.29 72.04 32.20 o -1 25 2 425.69 390.67 47.36 o 1 25 2 35.51 35.57 24.15 o -2 26 2 76.10 49.02 27.99 o 0 26 2 161.82 93.50 32.76 o 2 26 2 21.29 33.07 31.66 o -1 27 2 21.96 13.31 28.43 o 1 27 2 148.01 128.34 31.35 o -2 28 2 192.53 222.94 47.92 o 0 28 2 54.48 48.78 30.54 o -1 29 2 128.93 95.67 37.13 o 1 29 2 148.24 97.40 34.83 o 0 30 2 136.76 80.56 37.78 o -3 1 3 227.39 244.10 62.83 o -1 1 3 1158.78 1061.28 42.20 o 1 1 3 20.11 15.68 15.26 o 3 1 3 69.45 66.11 28.00 o -4 2 3 22.74 62.62 62.18 o -2 2 3 2780.20 2725.04 100.20 o 0 2 3 20.46 15.06 7.30 o 2 2 3 1041.50 1065.95 65.96 o 4 2 3 53.61 11.83 40.91 o -3 3 3 348.92 425.07 65.85 o -1 3 3 3067.81 2968.23 70.13 o 1 3 3 181.15 193.24 34.28 o 3 3 3 356.95 416.55 73.15 o -4 4 3 50.55 56.21 42.57 o -2 4 3 3338.05 3152.35 106.70 o 0 4 3 1278.95 1254.68 30.23 o 2 4 3 853.60 811.32 67.89 o 4 4 3 27.66 46.23 44.67 o -3 5 3 421.42 448.58 39.21 o -1 5 3 3100.42 3032.80 72.42 o 1 5 3 5691.28 5620.10 143.30 o 3 5 3 165.08 179.72 47.61 o -4 6 3 53.01 93.95 56.14 o -2 6 3 655.15 734.15 64.64 o 0 6 3 137.78 128.75 10.91 o 2 6 3 389.16 465.88 73.45 o 4 6 3 181.43 197.25 63.95 o -3 7 3 29.76 45.02 24.79 o -1 7 3 314.77 338.39 20.11 o 1 7 3 34.96 27.01 13.07 o 3 7 3 19.05 -16.16 67.86 o -4 8 3 44.84 78.68 58.47 o -2 8 3 1269.13 1348.82 53.56 o 0 8 3 342.05 371.01 20.28 o 2 8 3 975.59 1088.34 71.68 o 4 8 3 228.14 128.26 56.88 o -3 9 3 191.51 139.33 34.64 o -1 9 3 344.73 395.02 21.50 o 1 9 3 59.12 72.24 17.29 o 3 9 3 144.06 107.33 40.17 o -4 10 3 168.66 144.97 93.07 o -2 10 3 1251.20 1282.98 50.91 o 0 10 3 5742.42 5419.10 107.59 o 2 10 3 140.87 178.21 33.26 o 4 10 3 121.79 149.05 58.49 o -3 11 3 186.41 146.00 35.80 o -1 11 3 2415.83 2457.30 59.11 o 1 11 3 583.37 623.40 72.90 o 3 11 3 11.90 -12.03 23.39 o -4 12 3 61.06 69.85 97.97 o -2 12 3 151.73 178.90 23.42 o 0 12 3 368.07 411.65 22.80 o 2 12 3 273.97 256.14 39.98 o 4 12 3 70.38 61.96 42.20 o -3 13 3 129.34 114.03 33.59 o -1 13 3 323.77 381.17 23.36 o 1 13 3 151.43 146.98 21.34 o 3 13 3 476.69 364.71 114.17 o -4 14 3 103.95 73.62 86.31 o -2 14 3 636.77 642.06 39.67 o 0 14 3 384.77 360.59 23.47 o 2 14 3 676.59 625.56 51.15 o 4 14 3 63.27 72.13 46.88 o -3 15 3 4.41 -4.80 26.91 o -1 15 3 21.67 21.17 11.73 o 1 15 3 101.38 99.18 20.88 o 3 15 3 238.61 126.26 53.06 o -4 16 3 64.75 81.62 95.02 o -2 16 3 1152.53 1136.16 63.97 o 0 16 3 302.22 295.14 30.33 o 2 16 3 2375.39 2445.27 98.25 o -3 17 3 186.14 153.46 40.34 o -1 17 3 73.01 68.85 15.77 o 1 17 3 283.45 288.23 32.04 o 3 17 3 95.21 91.36 38.23 o -2 18 3 33.19 34.10 22.48 o 0 18 3 177.14 202.52 23.46 o 2 18 3 96.63 97.80 28.79 o -3 19 3 54.27 54.12 30.05 o -1 19 3 89.91 97.73 18.40 o 1 19 3 80.23 141.61 27.18 o 3 19 3 165.92 88.82 40.23 o -2 20 3 369.68 309.99 41.70 o 0 20 3 46.10 62.54 18.75 o 2 20 3 1071.17 1039.19 88.49 o -3 21 3 282.57 356.78 48.48 o -1 21 3 362.58 398.46 38.52 o 1 21 3 138.24 117.65 35.18 o 3 21 3 647.17 554.04 70.86 o -2 22 3 205.14 170.71 32.21 o 0 22 3 434.86 478.16 42.65 o 2 22 3 252.99 288.31 43.24 o -3 23 3 193.76 181.26 42.72 o -1 23 3 142.28 171.98 30.07 o 1 23 3 317.40 299.16 52.26 o 3 23 3 173.74 152.01 43.46 o -2 24 3 40.68 68.60 27.70 o 0 24 3 113.97 87.28 26.68 o 2 24 3 159.77 83.27 34.26 o -1 25 3 45.52 13.71 22.91 o 1 25 3 324.79 346.34 43.20 o -2 26 3 46.40 48.09 29.51 o 0 26 3 81.53 52.08 26.49 o 2 26 3 497.88 546.55 63.77 o -1 27 3 99.89 88.47 53.31 o 1 27 3 19.84 13.43 26.02 o 0 28 3 298.12 334.98 50.95 o -1 29 3 18.41 0.49 28.82 o 1 29 3 100.02 128.19 34.33 o 0 30 3 116.57 119.60 41.34 o -4 0 4 254.47 294.14 76.06 o -2 0 4 3946.96 4155.43 249.38 o 0 0 4 963.07 1066.44 91.59 o 2 0 4 1620.92 1697.96 123.67 o 4 0 4 113.58 159.46 90.77 o -3 1 4 59.55 17.63 24.01 o -1 1 4 238.29 222.27 15.36 o 1 1 4 432.60 392.42 29.65 o 3 1 4 127.83 154.31 61.85 o -4 2 4 64.63 61.49 39.91 o -2 2 4 5271.91 5286.35 168.10 o 0 2 4 1777.51 1657.15 40.99 o 2 2 4 106.98 76.88 56.36 o 4 2 4 2.97 -7.48 47.56 o -3 3 4 1035.74 1231.33 75.81 o -1 3 4 1126.28 1110.30 34.91 o 1 3 4 3761.23 3801.67 91.56 o 3 3 4 234.63 242.99 38.95 o -4 4 4 132.75 160.63 63.81 o -2 4 4 2738.30 2690.81 83.86 o 0 4 4 2054.72 1918.49 51.33 o 2 4 4 1174.20 1015.48 55.29 o 4 4 4 3.44 -18.15 40.55 o -3 5 4 587.56 702.58 48.89 o -1 5 4 895.68 935.40 29.28 o 1 5 4 3184.61 3357.99 82.48 o 3 5 4 16.91 25.33 32.00 o -4 6 4 99.45 72.18 58.08 o -2 6 4 733.32 799.73 41.23 o 0 6 4 861.73 830.95 26.56 o 2 6 4 859.86 943.44 79.78 o 4 6 4 4.83 35.90 47.35 o -3 7 4 1536.70 1493.95 97.14 o -1 7 4 238.94 276.91 16.42 o 1 7 4 1024.95 966.34 39.98 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