#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212784.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_2212784_Fobs loop_ _publ_author_name 'Kirsop, Peter' 'Storey, John M. D.' 'Harrison, William T. A.' _publ_section_title ; 4,6-Dibromobenzene-1,3-diol monohydrate ; _journal_coeditor_code BT2277 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1577 _journal_page_last o1578 _journal_volume 63 _journal_year 2007 _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 119.006 _cell_angle_gamma 90.000 _cell_length_a 26.1458 _cell_length_b 4.4189 _cell_length_c 17.2594 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8262 _cod_data_source_file bt2277Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pk06 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 505.64 _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 39714.44 47254.88 432.52 o 4 0 0 33288.75 43980.45 637.07 o 6 0 0 50995.52 57089.20 692.94 o 8 0 0 255667.47 271617.22 1309.27 o 10 0 0 7300.87 8484.70 178.81 o 12 0 0 10326.38 12791.94 265.82 o 14 0 0 9847.21 10275.47 226.06 o 16 0 0 15538.96 17790.79 385.67 o 18 0 0 2184.75 2154.89 240.20 o 20 0 0 19.55 -57.67 369.45 o 22 0 0 409.37 358.63 412.70 o 24 0 0 1309.56 1510.22 457.75 o 26 0 0 166.56 79.30 497.40 o 1 1 0 1019.67 1154.39 68.40 o 3 1 0 4029.04 3729.63 68.04 o 5 1 0 24001.15 26664.33 783.81 o 7 1 0 23605.89 28195.37 986.83 o 9 1 0 2050.06 2287.85 118.83 o 11 1 0 499.74 355.24 110.32 o 13 1 0 25800.87 28999.60 422.41 o 15 1 0 19189.95 19997.46 446.75 o 17 1 0 856.54 808.12 184.25 o 19 1 0 236.00 260.23 192.30 o 21 1 0 5825.77 6144.24 430.58 o 23 1 0 4541.15 4396.36 274.81 o 25 1 0 874.96 505.47 331.40 o 27 1 0 32.88 -39.85 365.34 o 0 2 0 4128.12 3185.28 180.33 o 2 2 0 30.86 36.54 63.70 o 4 2 0 144.93 156.69 87.50 o 6 2 0 564.75 542.19 65.82 o 8 2 0 1553.90 1474.00 121.16 o 10 2 0 947.57 879.17 133.02 o 12 2 0 1645.55 1793.97 135.46 o 14 2 0 166.62 212.94 142.75 o 16 2 0 733.84 871.96 177.09 o 18 2 0 1031.74 1105.48 195.69 o 20 2 0 1059.00 1111.31 227.18 o 22 2 0 63.92 24.43 235.79 o 24 2 0 309.64 315.45 259.11 o 1 3 0 1771.94 1811.31 96.40 o 3 3 0 4328.42 4361.45 155.39 o 5 3 0 1270.93 1173.43 137.51 o 7 3 0 325.57 247.75 141.38 o 9 3 0 4497.31 4301.01 227.22 o 11 3 0 1337.66 989.74 222.26 o 13 3 0 219.04 41.27 265.95 o 15 3 0 655.79 142.47 293.58 o 17 3 0 1026.53 1070.66 325.52 o 19 3 0 256.76 82.06 368.41 o 21 3 0 220.54 132.57 359.60 o 0 4 0 4111.81 3467.85 306.10 o 2 4 0 1151.84 1402.13 209.98 o 4 4 0 1.10 40.80 185.25 o 6 4 0 1366.35 1521.64 276.05 o 8 4 0 2267.55 2101.47 290.01 o 10 4 0 29.65 218.06 255.32 o 12 4 0 2.61 -186.72 261.74 o 14 4 0 1.83 -15.43 408.45 o 16 4 0 400.98 176.17 334.41 o 18 4 0 27.55 1.72 379.22 o 1 5 0 187.58 82.89 258.98 o 3 5 0 442.24 713.89 350.90 o 5 5 0 460.92 456.85 338.26 o 7 5 0 419.46 703.38 334.62 o 9 5 0 4.34 138.90 337.80 o -27 1 1 770.92 941.01 389.15 o -25 1 1 453.53 121.75 337.71 o -23 1 1 2.66 -133.77 229.82 o -21 1 1 500.43 416.48 214.11 o -19 1 1 252.21 167.83 193.06 o -17 1 1 99.66 156.29 162.25 o -15 1 1 263.62 235.30 147.45 o -13 1 1 34.46 139.74 131.50 o -11 1 1 4818.55 5884.43 163.89 o -9 1 1 14219.69 16520.73 188.56 o -7 1 1 56.59 -40.26 99.09 o -5 1 1 23572.85 26076.15 1035.50 o -3 1 1 30411.62 34346.95 601.92 o -1 1 1 41860.66 42809.89 862.26 o 1 1 1 9312.53 8739.54 156.87 o 3 1 1 93091.17 93660.49 1589.20 o 5 1 1 23078.58 23489.33 275.89 o 7 1 1 9193.01 10236.57 149.51 o 9 1 1 6967.99 7407.58 149.41 o 11 1 1 33431.55 35998.94 1071.18 o 13 1 1 8775.29 9885.33 243.47 o 15 1 1 1110.49 1124.93 170.75 o 17 1 1 1709.53 1760.72 199.52 o 19 1 1 5278.59 5985.44 264.59 o 21 1 1 1895.39 1767.24 230.56 o 23 1 1 179.95 143.65 254.78 o 25 1 1 351.57 550.90 376.13 o -26 2 1 1437.07 1181.90 295.25 o -24 2 1 828.49 735.03 250.10 o -22 2 1 553.79 453.33 250.66 o -20 2 1 7089.90 7332.54 255.25 o -18 2 1 11113.29 12004.60 271.88 o -16 2 1 3770.28 3758.06 195.85 o -14 2 1 2846.00 3168.56 193.40 o -12 2 1 28270.21 31396.89 299.58 o -10 2 1 26643.80 31312.98 895.89 o -8 2 1 3361.47 3029.53 121.09 o -6 2 1 4714.26 4292.32 171.61 o -4 2 1 40656.00 42272.97 1306.33 o -2 2 1 15930.40 16568.35 319.03 o 0 2 1 20.04 70.88 59.31 o 2 2 1 314.47 144.94 86.86 o 4 2 1 4424.16 4512.33 178.38 o 6 2 1 1214.32 1181.80 66.28 o 8 2 1 1331.51 1339.56 107.91 o 10 2 1 2614.00 2639.29 136.39 o 12 2 1 676.00 482.84 141.94 o 14 2 1 37.83 -21.65 162.59 o 16 2 1 3555.13 3683.69 207.89 o 18 2 1 2483.42 2393.89 217.53 o 20 2 1 943.37 782.33 210.62 o 22 2 1 40.01 167.40 243.77 o 24 2 1 1017.63 1116.50 415.40 o -23 3 1 1528.94 1699.30 435.26 o -21 3 1 617.55 877.98 381.36 o -19 3 1 15.01 31.63 485.69 o -17 3 1 1320.62 1438.35 335.75 o -15 3 1 4152.60 4122.88 399.18 o -13 3 1 4442.00 4584.97 329.87 o -11 3 1 451.36 311.61 239.66 o -9 3 1 2848.72 2781.16 228.85 o -7 3 1 5219.63 4771.15 402.17 o -5 3 1 7299.00 7035.45 225.79 o -3 3 1 5753.36 5428.06 156.13 o -1 3 1 108.08 77.42 90.35 o 1 3 1 8822.82 8125.84 159.78 o 3 3 1 11596.55 11711.92 529.09 o 5 3 1 4675.97 4615.09 171.18 o 7 3 1 484.34 497.88 145.96 o 9 3 1 5977.16 5761.34 243.19 o 11 3 1 7135.99 6348.41 246.19 o 13 3 1 479.69 454.08 259.75 o 15 3 1 677.12 841.03 400.98 o 17 3 1 205.16 169.72 332.41 o 19 3 1 1328.29 1588.04 400.08 o 21 3 1 310.29 165.26 383.47 o -18 4 1 135.17 128.64 353.29 o -16 4 1 98.69 10.33 330.18 o -14 4 1 0.61 -309.95 314.75 o -12 4 1 13.13 13.09 267.28 o -10 4 1 347.68 517.52 272.33 o -8 4 1 2399.08 2771.75 288.43 o -6 4 1 1113.17 1172.75 192.80 o -4 4 1 831.59 891.27 197.43 o -2 4 1 1374.72 1473.45 207.15 o 0 4 1 2439.73 2463.13 214.86 o 2 4 1 2588.17 2833.89 207.78 o 4 4 1 717.85 841.89 186.30 o 6 4 1 1572.60 1727.96 292.19 o 8 4 1 1265.35 1510.15 257.26 o 10 4 1 2181.24 2283.26 275.14 o 12 4 1 0.42 10.49 276.04 o 14 4 1 976.29 939.06 335.23 o 16 4 1 1381.77 1385.37 321.98 o -9 5 1 294.85 223.25 319.03 o -7 5 1 136.36 197.57 333.06 o -5 5 1 4.66 266.49 349.39 o -3 5 1 21.70 408.19 335.32 o -1 5 1 37.51 326.05 238.85 o 1 5 1 67.61 -169.18 230.15 o 3 5 1 14.00 164.72 284.79 o 5 5 1 16.14 5.52 318.85 o 7 5 1 6.15 288.09 301.28 o 9 5 1 37.81 171.21 347.82 o -28 0 2 6204.59 5646.22 623.55 o -26 0 2 105.10 318.99 473.97 o -24 0 2 6894.07 7414.15 542.46 o -22 0 2 12587.36 12339.50 501.01 o -20 0 2 9952.53 11404.87 311.84 o -18 0 2 1236.54 1157.90 189.61 o -16 0 2 6184.23 6329.74 202.74 o -14 0 2 11554.93 13050.99 240.59 o -12 0 2 18282.15 22083.53 234.48 o -10 0 2 1127.22 1394.52 96.54 o -8 0 2 2188.18 2534.11 86.94 o -6 0 2 906.89 1322.80 95.52 o -4 0 2 8314.10 9817.72 96.22 o -2 0 2 3301.21 3472.63 274.83 o 0 0 2 525.80 1277.92 71.23 o 2 0 2 11877.78 7819.64 176.61 o 4 0 2 18695.92 16955.61 355.03 o 6 0 2 28287.91 25798.50 653.29 o 8 0 2 66694.42 60506.94 456.37 o 10 0 2 17966.71 19358.17 292.82 o 12 0 2 707.67 531.48 189.36 o 14 0 2 24027.53 24425.96 436.13 o 16 0 2 32644.25 31107.73 418.32 o 18 0 2 6169.72 7010.95 355.51 o 20 0 2 404.12 585.71 371.25 o 22 0 2 5641.45 6049.91 540.65 o 24 0 2 4647.81 4802.80 580.30 o 26 0 2 1148.66 1070.49 538.85 o -27 1 2 212.97 156.86 357.22 o -25 1 2 121.64 81.83 312.05 o -23 1 2 3237.68 3287.22 253.70 o -21 1 2 2973.37 3432.08 230.67 o -19 1 2 468.83 477.30 182.81 o -17 1 2 3143.12 3697.91 192.37 o -15 1 2 26292.24 30121.91 516.45 o -13 1 2 11801.45 13776.42 283.46 o -11 1 2 696.03 702.28 100.29 o -9 1 2 2766.28 2974.05 259.51 o -7 1 2 105289.41 133538.53 728.08 o -5 1 2 44754.10 46546.89 1305.55 o -3 1 2 1492.93 1283.35 89.41 o -1 1 2 3125.07 3137.97 102.40 o 1 1 2 131249.80 118405.66 2176.58 o 3 1 2 59702.89 58946.38 980.13 o 5 1 2 4324.30 4341.41 92.56 o 7 1 2 13004.04 12315.19 718.98 o 9 1 2 16069.31 15251.70 861.30 o 11 1 2 9365.78 8819.57 389.48 o 13 1 2 190.07 65.24 141.68 o 15 1 2 1100.41 1117.29 185.67 o 17 1 2 928.62 790.92 207.19 o 19 1 2 1737.62 1978.67 221.53 o 21 1 2 977.66 907.66 232.60 o 23 1 2 137.74 -169.81 327.24 o 25 1 2 67.85 -201.80 370.32 o -26 2 2 314.01 310.21 301.31 o -24 2 2 330.92 143.03 259.48 o -22 2 2 120.59 68.45 243.93 o -20 2 2 2340.35 2570.53 219.55 o -18 2 2 2555.41 2751.62 222.20 o -16 2 2 1711.74 2131.12 211.95 o -14 2 2 715.98 838.83 160.26 o -12 2 2 11272.58 13703.45 319.79 o -10 2 2 10407.66 11634.52 504.61 o -8 2 2 1030.26 954.37 104.81 o -6 2 2 4890.96 4380.04 145.57 o -4 2 2 7466.34 7179.82 247.16 o -2 2 2 15084.20 14100.13 130.03 o 0 2 2 3347.78 3053.81 102.40 o 2 2 2 9370.67 8808.73 139.14 o 4 2 2 2296.56 2300.52 106.08 o 6 2 2 6109.24 5312.50 169.39 o 8 2 2 4179.77 3854.80 189.61 o 10 2 2 2885.49 2763.86 190.57 o 12 2 2 3420.25 3254.29 175.19 o 14 2 2 595.99 486.50 173.85 o 16 2 2 113.73 117.05 179.17 o 18 2 2 5.58 25.29 220.79 o 20 2 2 402.58 143.63 212.88 o 22 2 2 83.64 29.39 382.06 o 24 2 2 1.50 -56.88 413.20 o -23 3 2 34.22 46.19 380.42 o -21 3 2 233.32 145.21 375.91 o -19 3 2 235.07 247.51 331.23 o -17 3 2 20.57 205.25 317.83 o -15 3 2 1266.97 1250.41 316.13 o -13 3 2 1552.36 1932.03 304.71 o -11 3 2 2.98 -200.17 227.22 o -9 3 2 1431.81 1320.22 140.40 o -7 3 2 2459.11 2153.10 205.42 o -5 3 2 1291.12 1212.54 150.49 o -3 3 2 11.76 -67.15 101.17 o -1 3 2 2372.52 2336.74 127.79 o 1 3 2 4210.32 4366.47 150.10 o 3 3 2 131.16 62.65 132.52 o 5 3 2 741.19 674.02 136.58 o 7 3 2 739.79 605.16 148.13 o 9 3 2 1785.87 1921.30 231.78 o 11 3 2 42.22 83.33 251.02 o 13 3 2 1920.90 1831.54 267.99 o 15 3 2 11.67 177.85 291.90 o 17 3 2 36.26 -78.08 312.69 o 19 3 2 104.22 195.66 373.50 o 21 3 2 250.55 778.07 378.49 o -18 4 2 24.37 -45.41 358.91 o -16 4 2 427.50 380.76 318.58 o -14 4 2 236.51 111.03 330.90 o -12 4 2 689.20 731.09 314.00 o -10 4 2 452.48 238.71 312.04 o -8 4 2 44.60 72.38 275.95 o -6 4 2 429.30 115.70 275.56 o -4 4 2 397.02 597.65 199.47 o -2 4 2 355.97 44.51 192.75 o 0 4 2 291.64 307.15 183.91 o 2 4 2 8.47 159.08 258.42 o 4 4 2 117.27 207.44 266.46 o 6 4 2 444.39 305.61 233.51 o 8 4 2 796.59 651.30 255.50 o 10 4 2 470.26 635.66 251.98 o 12 4 2 17.68 250.39 285.13 o 14 4 2 504.09 556.37 308.43 o 16 4 2 497.43 582.01 328.91 o -9 5 2 29.75 382.27 339.88 o -7 5 2 436.92 297.45 327.59 o -5 5 2 677.67 1083.34 727.27 o -3 5 2 1.49 192.39 246.33 o -1 5 2 141.03 361.19 268.08 o 1 5 2 482.05 794.07 323.69 o 3 5 2 686.37 738.44 298.48 o 5 5 2 119.56 335.50 311.22 o 7 5 2 36.13 -98.82 304.89 o -29 1 3 59.73 -71.56 401.38 o -27 1 3 2313.16 2124.20 358.10 o -25 1 3 6154.89 5936.11 290.44 o -23 1 3 514.48 311.33 216.96 o -21 1 3 2043.62 2125.36 224.49 o -19 1 3 14381.34 16914.74 289.25 o -17 1 3 15521.25 17500.90 262.34 o -15 1 3 9.00 -27.42 133.60 o -13 1 3 4625.43 4590.80 142.03 o -11 1 3 35558.05 42915.70 369.35 o -9 1 3 27451.27 34328.91 901.09 o -7 1 3 7641.51 9965.34 371.09 o -5 1 3 8850.09 8394.89 179.74 o -3 1 3 23748.52 23651.08 419.90 o -1 1 3 12278.39 14181.66 416.22 o 1 1 3 26898.31 26388.29 460.10 o 3 1 3 6887.04 6485.23 142.27 o 5 1 3 2296.20 2055.78 137.18 o 7 1 3 2864.72 2667.71 164.78 o 9 1 3 594.15 230.34 119.88 o 11 1 3 1424.14 1392.85 158.58 o 13 1 3 6688.91 6323.67 499.74 o 15 1 3 2064.21 1980.25 218.45 o 17 1 3 1798.72 1779.40 200.26 o 19 1 3 2700.00 2594.36 260.54 o 21 1 3 1007.40 1147.71 259.94 o 23 1 3 149.68 9.82 329.39 o -26 2 3 393.48 375.66 280.61 o -24 2 3 82.78 115.18 268.83 o -22 2 3 77.00 -102.79 237.15 o -20 2 3 639.30 713.02 232.89 o -18 2 3 793.88 903.44 218.94 o -16 2 3 285.14 511.16 180.58 o -14 2 3 340.02 443.35 146.38 o -12 2 3 11890.80 13976.60 288.35 o -10 2 3 12814.36 13581.39 231.12 o -8 2 3 6056.89 6034.25 160.40 o -6 2 3 844.62 787.31 105.11 o -4 2 3 57827.60 57516.16 1037.94 o -2 2 3 35276.02 33544.56 748.38 o 0 2 3 17362.63 16903.05 163.65 o 2 2 3 4930.27 4477.10 131.43 o 4 2 3 100619.02 89961.95 1208.63 o 6 2 3 20269.92 16988.39 626.50 o 8 2 3 811.48 821.93 93.02 o 10 2 3 4921.92 4574.66 190.43 o 12 2 3 26617.14 25420.68 835.34 o 14 2 3 2490.08 2515.88 219.88 o 16 2 3 43.47 13.84 204.45 o 18 2 3 101.03 25.09 223.38 o 20 2 3 1240.57 1415.45 362.42 o 22 2 3 398.32 303.65 335.68 o -23 3 3 177.75 548.96 398.53 o -21 3 3 4.02 108.89 356.11 o -19 3 3 2577.15 2673.78 387.55 o -17 3 3 6922.51 7836.48 404.69 o -15 3 3 819.53 913.43 312.06 o -13 3 3 74.77 44.84 267.32 o -11 3 3 3391.24 3561.64 255.28 o -9 3 3 11641.41 10754.30 425.24 o -7 3 3 2706.54 2642.37 162.53 o -5 3 3 2065.23 2064.02 142.35 o -3 3 3 3082.15 2990.02 135.92 o -1 3 3 8790.63 8252.98 191.15 o 1 3 3 2631.52 2257.41 136.01 o 3 3 3 3891.54 3693.96 150.57 o 5 3 3 3.85 -135.42 135.42 o 7 3 3 1485.24 1464.82 168.94 o 9 3 3 3319.81 3069.65 228.62 o 11 3 3 4885.75 4257.20 283.63 o 13 3 3 838.67 823.07 284.43 o 15 3 3 304.21 415.77 323.06 o 17 3 3 2467.53 2520.93 377.48 o 19 3 3 2114.06 2394.69 431.55 o -20 4 3 474.28 455.51 370.33 o -18 4 3 62.73 163.25 357.83 o -16 4 3 353.01 153.78 398.43 o -14 4 3 1221.46 1350.80 403.34 o -12 4 3 1802.73 2075.69 342.43 o -10 4 3 277.01 258.00 298.39 o -8 4 3 802.81 1134.45 290.48 o -6 4 3 1368.80 1248.21 206.59 o -4 4 3 1473.73 1416.40 205.17 o -2 4 3 205.89 189.66 208.19 o 0 4 3 65.96 101.35 194.47 o 2 4 3 331.38 426.42 191.23 o 4 4 3 1045.76 1146.79 177.16 o 6 4 3 280.16 132.50 230.70 o 8 4 3 132.14 114.25 252.49 o 10 4 3 1.72 -88.13 279.79 o 12 4 3 519.36 303.73 317.27 o 14 4 3 375.64 290.76 372.02 o -11 5 3 10.52 122.76 353.56 o -9 5 3 1.88 313.29 326.48 o -7 5 3 84.24 282.25 350.17 o -5 5 3 503.29 1084.19 374.23 o -3 5 3 1.87 -67.23 275.73 o -1 5 3 263.07 446.65 262.96 o 1 5 3 149.22 101.35 323.43 o 3 5 3 217.81 311.38 336.33 o 5 5 3 4.67 285.71 349.32 o -30 0 4 1351.78 1319.19 601.93 o -28 0 4 1429.28 1367.85 504.61 o -26 0 4 7.69 -86.50 464.96 o -24 0 4 2217.76 2189.64 416.30 o -22 0 4 16034.14 15574.41 522.63 o -20 0 4 26105.36 30805.90 1628.27 o -18 0 4 46.90 101.51 180.55 o -16 0 4 34705.64 38450.89 1120.95 o -14 0 4 89386.82 105340.95 2930.34 o -12 0 4 56839.24 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