#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212630.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_2212630_Fobs loop_ _publ_author_name 'Kirsop, Peter' 'Storey, John M. D.' 'Harrison, William T. A.' _publ_section_title ; 4-Bromo-3,5-dihydroxybenzoic acid monohydrate ; _journal_coeditor_code LH2297 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1441 _journal_page_last o1443 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.209 _cell_angle_gamma 90.000 _cell_length_a 3.7065 _cell_length_b 14.4963 _cell_length_c 15.4548 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7685 _[local]_cod_data_source_file lh2297Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PK09 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.56 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 6505.40 6669.37 160.56 o 2 0 0 733.31 766.17 26.15 o 3 0 0 2703.96 2673.53 99.16 o 4 0 0 445.38 416.36 92.31 o 1 1 0 3117.11 3173.38 58.60 o 2 1 0 754.75 784.50 19.46 o 3 1 0 1241.97 1288.20 34.51 o 4 1 0 58.16 102.82 72.50 o 1 2 0 143.41 217.16 16.35 o 2 2 0 380.47 377.34 21.12 o 3 2 0 2256.83 2242.77 66.63 o 4 2 0 1563.65 1538.17 102.44 o 1 3 0 16609.49 16803.29 332.38 o 2 3 0 9550.70 9696.88 174.37 o 3 3 0 1125.70 1196.45 29.91 o 4 3 0 338.34 399.47 56.73 o 0 4 0 258.47 253.78 36.31 o 1 4 0 515.49 525.04 19.80 o 2 4 0 2.29 0.08 10.78 o 3 4 0 309.85 280.56 19.63 o 4 4 0 7.16 -6.87 26.75 o 1 5 0 4031.53 4073.15 77.24 o 2 5 0 3609.67 3497.10 64.96 o 3 5 0 1151.87 1158.61 41.41 o 4 5 0 86.87 118.71 30.83 o 0 6 0 16838.23 16620.17 454.61 o 1 6 0 256.92 237.06 15.80 o 2 6 0 908.45 926.48 27.53 o 3 6 0 1981.08 1946.03 73.10 o 4 6 0 740.50 770.38 63.54 o 1 7 0 2539.33 2533.10 57.21 o 2 7 0 1909.24 1860.26 45.84 o 3 7 0 417.41 403.00 25.41 o 4 7 0 48.91 149.01 99.11 o 0 8 0 7607.08 7480.15 245.14 o 1 8 0 2096.80 2057.16 58.15 o 2 8 0 0.41 31.46 14.54 o 3 8 0 2431.69 2499.40 115.62 o 4 8 0 959.51 1130.13 94.06 o 1 9 0 705.38 752.03 36.45 o 2 9 0 296.42 338.18 24.88 o 3 9 0 98.10 250.86 37.82 o 4 9 0 127.96 164.69 65.87 o 0 10 0 4008.28 3881.14 171.00 o 1 10 0 3662.11 3513.64 101.05 o 2 10 0 790.00 710.59 34.87 o 3 10 0 1089.02 1139.99 76.04 o 4 10 0 634.90 657.95 129.83 o 1 11 0 3418.14 3347.27 110.53 o 2 11 0 1756.79 1811.90 65.61 o 3 11 0 260.35 235.68 42.92 o 0 12 0 29.73 5.61 69.02 o 1 12 0 97.32 94.92 29.43 o 2 12 0 7.63 59.38 18.97 o 3 12 0 88.07 57.37 53.17 o 1 13 0 2670.12 2751.40 102.95 o 2 13 0 2826.87 2951.37 126.01 o 3 13 0 348.47 528.43 80.81 o 0 14 0 12.75 -31.88 72.09 o 1 14 0 727.39 794.41 54.54 o 2 14 0 17.72 71.67 46.05 o 3 14 0 305.15 376.22 101.67 o 1 15 0 28.22 11.73 67.26 o 2 15 0 877.93 997.59 86.31 o 0 16 0 1476.99 1629.92 209.64 o 1 16 0 638.80 695.20 69.80 o 2 16 0 482.63 244.63 87.36 o 1 17 0 0.38 129.77 62.86 o 2 17 0 0.03 64.95 77.43 o 0 18 0 1564.04 1749.52 181.80 o 1 18 0 718.28 617.70 83.93 o -4 1 1 20.78 10.69 27.39 o -3 1 1 909.81 879.51 47.96 o -2 1 1 5814.88 5831.12 117.12 o -1 1 1 5123.84 4892.31 96.21 o 1 1 1 12479.03 12344.23 217.30 o 2 1 1 9177.11 9077.34 161.10 o 3 1 1 1133.53 1119.72 27.64 o 4 1 1 7.01 52.67 49.48 o -4 2 1 678.55 727.47 65.81 o -3 2 1 1754.99 1712.99 45.00 o -2 2 1 240.69 248.94 10.41 o -1 2 1 34063.78 33275.81 709.28 o 0 2 1 7595.58 7890.14 532.10 o 1 2 1 1011.59 1077.16 23.38 o 2 2 1 100.37 150.01 25.41 o 3 2 1 294.35 314.17 20.74 o 4 2 1 751.82 676.19 97.78 o -4 3 1 28.89 65.16 42.96 o -3 3 1 362.19 411.35 30.69 o -2 3 1 6623.11 6847.27 124.57 o -1 3 1 1033.61 988.81 25.15 o 0 3 1 68.18 86.33 15.04 o 1 3 1 145.56 182.22 16.81 o 2 3 1 35.17 13.41 13.56 o 3 3 1 593.65 602.18 25.98 o 4 3 1 27.13 33.77 24.53 o -4 4 1 1996.70 2027.53 123.79 o -3 4 1 2528.40 2589.83 88.05 o -2 4 1 2585.34 2599.98 50.88 o -1 4 1 6543.93 6396.08 126.46 o 0 4 1 8646.72 8767.22 191.55 o 1 4 1 3698.59 3778.34 83.89 o 2 4 1 747.44 851.00 24.79 o 3 4 1 2167.61 2111.55 67.58 o 4 4 1 1779.52 2002.03 125.66 o -4 5 1 116.84 139.54 27.47 o -3 5 1 645.69 617.95 24.07 o -2 5 1 1237.36 1227.61 39.00 o -1 5 1 1277.41 1309.15 32.30 o 0 5 1 128.20 164.16 19.86 o 1 5 1 16.53 6.15 14.42 o 2 5 1 876.12 873.55 26.23 o 3 5 1 31.31 30.92 15.58 o 4 5 1 0.15 9.45 35.34 o -4 6 1 2043.41 2143.02 148.32 o -3 6 1 2083.06 2146.40 70.78 o -2 6 1 25.74 46.46 12.14 o -1 6 1 1606.69 1591.64 37.67 o 0 6 1 5492.53 5329.07 110.90 o 1 6 1 5243.79 5034.51 113.11 o 2 6 1 106.70 88.48 15.58 o 3 6 1 671.21 654.19 29.72 o 4 6 1 1202.98 1296.93 99.05 o -4 7 1 12.14 43.38 70.86 o -3 7 1 449.76 449.93 33.02 o -2 7 1 4404.90 4221.67 99.41 o -1 7 1 3143.88 3174.70 65.79 o 0 7 1 15.11 8.28 22.77 o 1 7 1 2278.12 2274.08 57.68 o 2 7 1 3476.42 3430.26 73.27 o 3 7 1 568.00 583.07 31.83 o 4 7 1 35.07 78.13 59.61 o -4 8 1 3.07 48.80 43.04 o -3 8 1 375.77 319.86 42.86 o -2 8 1 987.25 938.08 35.99 o -1 8 1 277.71 336.34 19.61 o 0 8 1 114.39 59.20 31.46 o 1 8 1 2594.69 2685.34 80.67 o 2 8 1 44.26 73.57 16.69 o 3 8 1 0.95 21.48 30.66 o 4 8 1 194.72 278.31 72.92 o -4 9 1 83.89 118.32 42.60 o -3 9 1 166.14 163.51 38.21 o -2 9 1 7877.67 7813.98 226.41 o -1 9 1 4373.55 4271.81 94.73 o 0 9 1 1.24 45.48 22.57 o 1 9 1 6259.12 5998.73 149.69 o 2 9 1 2751.19 2799.72 72.78 o 3 9 1 1957.49 1852.42 98.20 o 4 9 1 23.29 446.52 247.21 o -4 10 1 424.53 434.77 57.98 o -3 10 1 260.99 223.25 44.20 o -2 10 1 237.70 218.76 22.98 o -1 10 1 1101.91 1058.35 39.19 o 0 10 1 1018.78 1033.46 46.44 o 1 10 1 610.75 639.41 40.25 o 2 10 1 3.64 16.64 17.39 o 3 10 1 400.22 390.73 46.78 o 4 10 1 286.36 102.31 136.95 o -3 11 1 335.08 375.12 45.21 o -2 11 1 1195.65 1180.52 50.32 o -1 11 1 100.70 98.98 23.23 o 0 11 1 154.23 154.90 25.39 o 1 11 1 577.56 562.77 39.94 o 2 11 1 393.33 389.22 28.20 o 3 11 1 1656.25 1578.26 96.22 o -3 12 1 945.29 952.74 74.26 o -2 12 1 157.82 133.06 25.59 o -1 12 1 585.66 577.70 34.57 o 0 12 1 9247.46 9001.59 328.91 o 1 12 1 5344.28 5429.08 182.12 o 2 12 1 199.03 211.29 41.41 o 3 12 1 888.87 828.07 71.71 o -3 13 1 9.80 20.47 61.98 o -2 13 1 44.71 94.81 45.08 o -1 13 1 189.98 193.10 29.94 o 0 13 1 1663.07 1651.23 69.58 o 1 13 1 57.56 42.88 34.33 o 2 13 1 25.06 20.01 26.43 o 3 13 1 115.53 263.62 71.72 o -3 14 1 900.68 749.67 122.41 o -2 14 1 9.17 39.05 30.66 o -1 14 1 239.66 255.07 35.33 o 0 14 1 360.84 321.15 48.52 o 1 14 1 753.85 800.03 53.25 o 2 14 1 24.36 31.15 43.15 o 3 14 1 479.36 596.39 100.79 o -2 15 1 2151.65 2142.00 150.71 o -1 15 1 3095.41 2900.24 175.62 o 0 15 1 85.74 -13.23 51.13 o 1 15 1 1112.59 1230.00 86.90 o 2 15 1 619.40 567.64 76.58 o -2 16 1 193.57 71.34 67.22 o -1 16 1 575.12 521.91 72.60 o 0 16 1 693.03 580.35 77.08 o 1 16 1 308.37 318.39 53.89 o 2 16 1 15.01 52.47 64.91 o -2 17 1 545.81 404.57 94.37 o -1 17 1 279.96 438.65 80.98 o 0 17 1 313.42 318.46 54.59 o 1 17 1 745.63 864.12 108.09 o 2 17 1 1380.42 1100.24 163.57 o -1 18 1 2.23 166.24 63.52 o 0 18 1 525.19 438.94 71.99 o 1 18 1 37.55 6.79 47.00 o -4 0 2 2027.34 2265.48 175.18 o -3 0 2 4428.96 4313.55 192.30 o -2 0 2 58.82 25.34 28.97 o -1 0 2 8592.13 8108.33 393.04 o 1 0 2 10903.01 10985.30 269.19 o 2 0 2 113.04 128.44 19.82 o 3 0 2 1103.96 1140.04 49.27 o 4 0 2 1759.51 1887.18 83.43 o -4 1 2 20.70 42.27 30.76 o -3 1 2 100.80 96.61 27.87 o -2 1 2 202.59 229.35 15.96 o -1 1 2 803.19 850.48 22.01 o 0 1 2 2167.43 2224.59 148.37 o 1 1 2 1540.12 1602.22 44.06 o 2 1 2 1195.67 1155.37 31.52 o 3 1 2 919.13 970.17 30.59 o 4 1 2 178.29 139.92 53.65 o -4 2 2 1403.33 1473.53 88.17 o -3 2 2 1229.53 1263.66 48.91 o -2 2 2 293.10 325.81 14.48 o -1 2 2 5224.69 5317.56 127.58 o 0 2 2 722.83 793.12 28.72 o 1 2 2 5231.96 5242.60 108.36 o 2 2 2 465.81 482.98 30.25 o 3 2 2 441.70 523.94 31.22 o 4 2 2 1387.92 1359.49 86.42 o -4 3 2 253.85 379.39 56.28 o -3 3 2 288.48 327.68 21.67 o -2 3 2 6446.07 6339.17 109.98 o -1 3 2 13763.15 13883.29 275.59 o 0 3 2 28.59 39.87 20.18 o 1 3 2 8314.50 7842.70 155.74 o 2 3 2 2996.67 2939.26 56.28 o 3 3 2 452.19 502.09 31.81 o 4 3 2 20.88 36.47 69.34 o -4 4 2 54.25 189.89 73.15 o -3 4 2 121.77 133.44 21.02 o -2 4 2 3404.73 3482.91 62.57 o -1 4 2 9.65 2.91 12.10 o 0 4 2 3897.19 3973.35 102.61 o 1 4 2 229.18 315.52 23.29 o 2 4 2 311.24 376.12 20.90 o 3 4 2 48.59 56.83 25.36 o 4 4 2 0.26 54.24 40.50 o -4 5 2 3.76 -49.03 49.03 o -3 5 2 3120.39 3111.52 67.93 o -2 5 2 3863.46 3805.61 78.61 o -1 5 2 5788.09 5916.19 119.66 o 0 5 2 960.07 946.42 30.13 o 1 5 2 147.48 93.31 17.58 o 2 5 2 7252.41 7308.45 134.37 o 3 5 2 1614.47 1639.34 55.92 o 4 5 2 105.95 124.49 45.00 o -4 6 2 1215.12 1340.09 134.25 o -3 6 2 4751.74 4753.85 125.81 o -2 6 2 152.06 195.63 15.12 o -1 6 2 3038.32 3200.90 67.96 o 0 6 2 406.94 392.49 18.53 o 1 6 2 349.87 279.71 18.43 o 2 6 2 72.84 82.07 18.81 o 3 6 2 126.52 114.78 17.97 o 4 6 2 540.35 606.45 55.61 o -4 7 2 1121.25 1007.40 75.41 o -3 7 2 399.08 376.53 33.08 o -2 7 2 1785.25 1792.95 46.00 o -1 7 2 2274.48 2220.44 55.51 o 0 7 2 1960.62 2132.72 50.44 o 1 7 2 31.90 40.18 21.55 o 2 7 2 2405.11 2355.77 61.79 o 3 7 2 213.18 270.15 28.85 o 4 7 2 2.02 -31.36 39.84 o -4 8 2 1164.86 1382.45 94.76 o -3 8 2 290.16 242.07 28.01 o -2 8 2 201.44 230.95 17.94 o -1 8 2 1013.28 929.91 31.90 o 0 8 2 7617.97 7535.44 127.82 o 1 8 2 6344.02 6168.26 142.63 o 2 8 2 56.99 64.72 22.88 o 3 8 2 1097.52 1050.87 70.45 o 4 8 2 1514.30 1457.85 131.76 o -4 9 2 210.68 180.02 41.79 o -3 9 2 4.39 -25.82 28.64 o -2 9 2 2432.94 2260.81 76.28 o -1 9 2 55.08 29.09 16.04 o 0 9 2 3.94 -1.05 20.92 o 1 9 2 275.04 299.35 26.87 o 2 9 2 300.03 319.10 30.05 o 3 9 2 0.78 0.54 29.23 o 4 9 2 6.02 72.21 70.87 o -4 10 2 719.16 667.56 149.18 o -3 10 2 1160.09 1090.74 62.63 o -2 10 2 1157.73 1077.66 47.95 o -1 10 2 2815.00 2704.76 74.85 o 0 10 2 8006.57 8278.01 208.07 o 1 10 2 1153.66 1089.77 53.90 o 2 10 2 2.04 29.47 20.82 o 3 10 2 696.49 770.17 71.01 o 4 10 2 682.71 919.79 99.46 o -3 11 2 365.74 364.52 45.32 o -2 11 2 782.19 817.10 52.97 o -1 11 2 218.07 224.66 24.96 o 0 11 2 14.79 -4.02 13.60 o 1 11 2 737.53 689.94 47.25 o 2 11 2 3932.86 3914.10 127.61 o 3 11 2 1136.93 1155.08 109.23 o -3 12 2 1.93 -0.39 45.90 o -2 12 2 62.71 85.97 28.24 o -1 12 2 2.73 23.64 22.06 o 0 12 2 143.85 150.42 32.15 o 1 12 2 633.95 675.74 60.11 o 2 12 2 80.00 68.14 23.32 o 3 12 2 227.26 156.38 62.00 o -3 13 2 693.61 724.68 96.33 o -2 13 2 2380.54 2555.46 167.02 o -1 13 2 4196.60 4245.13 152.20 o 0 13 2 17.81 125.48 42.31 o 1 13 2 483.96 455.41 56.64 o 2 13 2 2991.82 2974.67 172.19 o 3 13 2 523.96 589.54 143.29 o -3 14 2 146.99 183.36 82.19 o -2 14 2 94.01 78.30 44.99 o -1 14 2 147.11 187.58 46.99 o 0 14 2 1216.86 1093.75 56.91 o 1 14 2 98.95 104.68 43.35 o 2 14 2 9.42 5.36 36.57 o 3 14 2 128.61 94.71 90.58 o -2 15 2 688.68 684.75 67.97 o -1 15 2 2423.09 2494.04 152.18 o 0 15 2 1.25 -26.12 37.42 o 1 15 2 114.29 92.14 40.65 o 2 15 2 892.79 898.93 73.16 o -2 16 2 535.72 602.77 76.94 o -1 16 2 127.85 21.95 43.82 o 0 16 2 2645.66 2776.11 182.68 o 1 16 2 1269.76 1452.71 146.97 o 2 16 2 7.07 69.47 83.75 o -2 17 2 385.09 333.86 143.03 o -1 17 2 19.96 78.53 66.71 o 0 17 2 13.76 -4.66 70.61 o 1 17 2 145.00 175.13 52.75 o -1 18 2 817.81 926.00 89.08 o 0 18 2 961.48 1167.70 170.62 o 1 18 2 973.36 911.48 97.65 o -4 1 3 358.98 359.26 39.24 o -3 1 3 475.30 542.12 43.88 o -2 1 3 3390.04 3434.68 76.11 o -1 1 3 5128.74 4882.74 125.17 o 0 1 3 66.87 12.49 32.89 o 1 1 3 1940.37 2056.45 54.63 o 2 1 3 4040.02 3877.03 73.08 o 3 1 3 3828.08 3787.10 111.08 o 4 1 3 6.54 18.63 23.80 o -4 2 3 852.58 957.48 120.81 o -3 2 3 1500.87 1308.07 55.49 o -2 2 3 48.68 44.58 18.72 o -1 2 3 610.45 613.86 20.54 o 0 2 3 9650.49 9816.71 218.94 o 1 2 3 930.68 931.39 29.35 o 2 2 3 942.92 934.13 32.11 o 3 2 3 990.32 984.61 32.98 o 4 2 3 964.13 932.39 105.95 o -4 3 3 32.84 70.16 42.23 o -3 3 3 361.08 450.04 30.38 o -2 3 3 3893.46 3906.05 72.11 o -1 3 3 4191.71 4297.18 83.56 o 0 3 3 467.48 525.34 26.10 o 1 3 3 616.77 622.38 22.51 o 2 3 3 654.89 607.92 22.32 o 3 3 3 390.05 399.41 33.70 o 4 3 3 2.53 7.19 45.88 o -4 4 3 2004.42 2282.80 148.90 o -3 4 3 1515.92 1563.19 71.17 o -2 4 3 195.92 213.48 13.85 o -1 4 3 813.92 890.26 26.78 o 0 4 3 14721.01 14952.64 350.25 o 1 4 3 7516.20 7153.16 140.12 o 2 4 3 2592.68 2700.85 61.77 o 3 4 3 1646.98 1604.87 80.39 o 4 4 3 1603.11 1659.65 93.40 o -4 5 3 449.93 383.18 117.50 o -3 5 3 0.42 3.26 19.06 o -2 5 3 1618.20 1701.40 42.62 o -1 5 3 1549.23 1657.21 38.08 o 0 5 3 1501.02 1555.44 40.40 o 1 5 3 32.32 51.21 26.05 o 2 5 3 6.09 44.05 15.03 o 3 5 3 424.42 400.47 30.00 o 4 5 3 18.96 37.12 45.10 o -4 6 3 293.75 320.42 58.78 o -3 6 3 4723.27 4813.58 114.67 o -2 6 3 526.86 556.02 27.22 o -1 6 3 3557.88 3714.36 76.37 o 0 6 3 8810.57 9050.55 189.00 o 1 6 3 585.10 479.46 29.08 o 2 6 3 195.12 227.50 24.95 o 3 6 3 1007.28 894.26 52.90 o 4 6 3 864.03 909.98 63.58 o -4 7 3 25.42 33.34 62.22 o -3 7 3 1521.45 1554.56 67.68 o -2 7 3 2206.12 2052.39 61.18 o -1 7 3 4494.17 4411.89 99.52 o 0 7 3 2807.26 2957.65 73.13 o 1 7 3 282.65 268.35 27.79 o 2 7 3 2784.12 2719.06 72.95 o 3 7 3 2160.56 2157.03 91.72 o 4 7 3 40.82 -33.81 38.98 o -4 8 3 4.56 43.72 35.52 o -3 8 3 165.30 158.94 22.50 o -2 8 3 2.28 31.72 14.22 o -1 8 3 454.89 437.68 26.90 o 0 8 3 364.65 362.02 26.74 o 1 8 3 166.50 174.98 21.70 o 2 8 3 2.00 17.15 21.23 o 3 8 3 18.38 99.30 42.91 o 4 8 3 13.56 238.54 104.56 o -4 9 3 502.38 526.76 62.19 o -3 9 3 104.79 108.86 32.86 o -2 9 3 1786.78 1789.17 57.73 o -1 9 3 2359.14 2289.80 69.43 o 0 9 3 454.41 454.31 29.31 o 1 9 3 3173.08 3117.84 82.26 o 2 9 3 4548.71 4498.99 147.96 o 3 9 3 1424.23 1384.34 120.28 o 4 9 3 3.90 -17.33 50.27 o -4 10 3 174.15 192.14 49.38 o -3 10 3 425.69 468.58 45.99 o -2 10 3 81.25 81.86 23.85 o -1 10 3 344.94 318.40 31.02 o 0 10 3 884.11 871.38 41.52 o 1 10 3 1003.22 994.19 59.11 o 2 10 3 382.54 378.46 36.97 o 3 10 3 82.02 107.84 49.81 o -3 11 3 163.43 274.78 42.62 o -2 11 3 1901.06 1743.96 83.40 o -1 11 3 1162.86 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