#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238256.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_2238256_Fobs loop_ _publ_author_name 'Sanders, Marisa B.' 'Furkan, Tania' 'Leonard, Emily' 'Chan, Benny C.' _publ_section_title ; 1,6-Dibromonaphthalen-2-ol methanol monosolvate ; _journal_coeditor_code SU2599 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1149 _journal_volume 69 _journal_year 2013 _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 92.442 _cell_angle_gamma 90.000 _cell_length_a 3.9971 _cell_length_b 12.4705 _cell_length_c 22.4620 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7443 _cod_data_source_file su2599Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21onn in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.01 _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 2 0 0 4456.92 4361.35 101.55 o 4 0 0 38.76 53.25 58.01 o 1 1 0 327.56 369.77 25.60 o 2 1 0 2097.77 1922.00 47.74 o 3 1 0 7778.46 7929.12 151.07 o 4 1 0 1131.54 1157.87 66.71 o 5 1 0 508.55 440.33 74.29 o 0 2 0 15652.23 16389.95 337.82 o 1 2 0 2404.67 2755.57 44.89 o 2 2 0 4732.65 4823.01 86.12 o 3 2 0 5.00 16.61 22.64 o 4 2 0 2894.82 2955.58 103.28 o 5 2 0 551.32 657.55 98.04 o 1 3 0 16832.17 15685.40 205.39 o 2 3 0 27.46 119.86 19.03 o 3 3 0 28.24 46.06 25.28 o 4 3 0 269.58 370.25 52.38 o 5 3 0 105.25 95.90 80.02 o 0 4 0 16761.07 16002.33 338.32 o 1 4 0 1046.76 1016.96 27.13 o 2 4 0 1748.72 1687.37 47.05 o 3 4 0 3127.91 3093.34 75.94 o 4 4 0 341.20 299.86 53.40 o 5 4 0 381.73 304.09 98.63 o 1 5 0 702.83 637.95 24.81 o 2 5 0 471.07 489.28 29.28 o 3 5 0 4643.33 4548.47 96.10 o 4 5 0 7.63 47.35 54.17 o 0 6 0 15915.20 15724.75 341.48 o 1 6 0 945.26 977.74 30.29 o 2 6 0 17.47 34.94 19.10 o 3 6 0 456.01 486.01 38.83 o 4 6 0 410.21 485.73 71.34 o 1 7 0 20822.18 19747.09 348.57 o 2 7 0 6299.11 6088.74 108.91 o 3 7 0 165.80 173.16 33.78 o 4 7 0 317.82 265.53 75.76 o 0 8 0 312.72 361.09 36.15 o 1 8 0 2743.64 2741.38 60.91 o 2 8 0 7728.36 7644.17 143.76 o 3 8 0 1039.51 1026.50 64.34 o 4 8 0 1020.66 913.71 99.63 o 1 9 0 1985.41 1839.41 57.51 o 2 9 0 850.30 867.74 54.31 o 3 9 0 434.86 466.99 51.94 o 4 9 0 802.73 798.55 100.96 o 0 10 0 9521.46 8642.83 218.32 o 1 10 0 187.46 230.86 29.78 o 2 10 0 561.13 620.06 60.99 o 3 10 0 1162.04 1227.18 81.64 o 4 10 0 8.85 47.39 110.58 o 1 11 0 91.06 108.39 35.27 o 2 11 0 2755.43 2654.34 135.82 o 3 11 0 317.21 385.52 60.68 o 4 11 0 746.65 899.76 173.11 o 0 12 0 318.05 391.17 133.00 o 1 12 0 7.22 8.52 31.45 o 2 12 0 647.93 727.69 64.64 o 3 12 0 2.25 3.71 52.25 o 1 13 0 3164.24 2919.86 147.37 o 2 13 0 618.59 643.83 65.93 o 3 13 0 445.36 385.46 69.14 o 0 14 0 354.79 366.93 59.20 o 1 14 0 1607.80 1539.55 84.28 o 2 14 0 25.89 39.54 64.43 o 1 15 0 1603.91 1716.82 92.55 o 2 15 0 610.87 540.38 146.78 o 0 16 0 1766.89 1640.90 180.35 o 1 16 0 289.16 134.27 113.21 o -5 0 1 1.66 36.01 100.38 o -3 0 1 3542.45 3458.50 187.49 o -1 0 1 23412.10 22196.03 402.42 o 1 0 1 3608.54 3445.18 75.64 o 3 0 1 1064.71 1119.97 75.94 o 5 0 1 725.52 487.31 108.49 o -5 1 1 101.13 73.21 61.44 o -4 1 1 1377.81 1433.43 128.16 o -3 1 1 4.62 62.75 27.01 o -2 1 1 553.46 547.49 25.87 o -1 1 1 6234.36 6212.71 86.71 o 0 1 1 898.78 921.72 17.49 o 1 1 1 8981.85 9033.20 131.23 o 2 1 1 663.13 682.60 36.23 o 3 1 1 3514.00 3517.16 88.15 o 4 1 1 1368.75 1387.87 69.76 o 5 1 1 707.39 812.59 103.39 o -5 2 1 2059.51 2063.22 116.67 o -4 2 1 8.03 32.79 45.73 o -3 2 1 2899.54 2828.90 69.65 o -2 2 1 312.76 400.08 22.52 o -1 2 1 819.19 967.72 24.58 o 0 2 1 2111.67 2083.24 37.27 o 1 2 1 315.59 388.58 20.51 o 2 2 1 2171.94 2093.84 46.96 o 3 2 1 2067.63 2104.83 68.91 o 4 2 1 800.88 832.08 58.09 o 5 2 1 17.24 -52.75 71.57 o -5 3 1 42.88 69.63 76.53 o -4 3 1 82.75 70.16 51.78 o -3 3 1 484.61 470.85 34.98 o -2 3 1 10472.83 10796.19 165.44 o -1 3 1 1009.75 976.45 25.94 o 0 3 1 29352.53 30345.32 408.98 o 1 3 1 1055.84 1070.09 25.86 o 2 3 1 9.55 15.35 19.82 o 3 3 1 1105.54 1224.89 50.07 o 4 3 1 2137.68 2087.55 81.58 o 5 3 1 474.41 337.83 138.88 o -5 4 1 277.62 199.74 94.64 o -4 4 1 96.94 131.81 51.16 o -3 4 1 2.06 45.60 26.02 o -2 4 1 34.00 42.81 13.76 o -1 4 1 7399.47 7240.01 103.07 o 0 4 1 9100.42 8751.05 126.51 o 1 4 1 1964.41 1911.46 35.64 o 2 4 1 11718.36 11199.75 172.19 o 3 4 1 2226.43 2279.58 73.54 o 4 4 1 1201.08 1173.22 94.16 o 5 4 1 234.84 220.69 96.84 o -5 5 1 60.90 385.71 169.82 o -4 5 1 3981.86 4085.04 135.59 o -3 5 1 352.06 393.91 34.54 o -2 5 1 1315.74 1320.52 44.20 o -1 5 1 900.63 984.50 28.71 o 0 5 1 15.61 13.37 10.34 o 1 5 1 1871.15 1619.42 36.21 o 2 5 1 1448.65 1446.52 44.90 o 3 5 1 30.07 41.16 27.53 o 4 5 1 767.69 652.49 65.62 o 5 5 1 140.06 169.16 127.03 o -4 6 1 11.08 43.97 73.15 o -3 6 1 968.64 1008.91 51.63 o -2 6 1 3322.41 3277.15 70.44 o -1 6 1 8691.81 8275.38 140.40 o 0 6 1 1859.57 1834.80 41.18 o 1 6 1 1440.62 1332.58 34.41 o 2 6 1 712.46 806.30 35.45 o 3 6 1 546.66 498.71 38.39 o 4 6 1 2252.86 2334.24 97.90 o -4 7 1 180.50 163.24 80.80 o -3 7 1 593.69 582.57 44.82 o -2 7 1 6217.83 6144.20 120.07 o -1 7 1 329.40 351.08 23.70 o 0 7 1 5760.77 5298.15 88.50 o 1 7 1 6129.88 5845.98 94.52 o 2 7 1 200.46 197.97 24.77 o 3 7 1 1954.07 1970.25 71.38 o 4 7 1 767.77 816.74 80.25 o -4 8 1 139.39 58.77 82.65 o -3 8 1 1927.35 1901.76 71.85 o -2 8 1 27.40 131.05 27.57 o -1 8 1 593.08 700.22 34.33 o 0 8 1 2621.75 2754.10 64.12 o 1 8 1 788.42 813.32 35.21 o 2 8 1 3316.51 3371.18 82.84 o 3 8 1 782.07 870.86 61.07 o 4 8 1 60.54 58.52 72.23 o -4 9 1 303.18 550.37 152.04 o -3 9 1 1114.18 1045.86 67.73 o -2 9 1 156.60 146.53 33.12 o -1 9 1 2195.22 2201.31 62.71 o 0 9 1 895.74 899.29 42.07 o 1 9 1 837.51 788.30 41.48 o 2 9 1 36.78 59.79 33.36 o 3 9 1 1391.14 1322.49 76.10 o 4 9 1 584.65 802.34 101.04 o -4 10 1 196.60 258.67 128.35 o -3 10 1 2306.35 2463.79 104.60 o -2 10 1 618.84 542.18 47.42 o -1 10 1 7339.20 7025.55 135.43 o 0 10 1 875.12 801.23 42.73 o 1 10 1 3483.29 3184.92 80.18 o 2 10 1 2063.43 2000.00 84.71 o 3 10 1 137.72 149.22 50.74 o 4 10 1 26.01 -82.93 144.80 o -4 11 1 403.43 597.65 159.29 o -3 11 1 492.90 522.11 92.53 o -2 11 1 132.74 173.58 44.75 o -1 11 1 72.03 61.23 27.48 o 0 11 1 1.08 8.96 23.09 o 1 11 1 6528.08 5983.06 146.93 o 2 11 1 36.68 111.23 42.08 o 3 11 1 2015.48 1991.87 109.49 o 4 11 1 82.62 264.53 106.38 o -3 12 1 375.97 399.10 73.34 o -2 12 1 1479.92 1662.80 86.25 o -1 12 1 447.89 553.29 44.38 o 0 12 1 80.60 53.26 28.11 o 1 12 1 201.63 283.95 45.21 o 2 12 1 1.14 -32.31 40.86 o 3 12 1 216.19 178.81 59.38 o -3 13 1 738.35 909.00 83.87 o -2 13 1 2388.58 2204.72 101.00 o -1 13 1 534.05 602.53 58.44 o 0 13 1 1236.88 1183.61 57.75 o 1 13 1 239.99 306.11 49.30 o 2 13 1 264.01 271.14 54.30 o 3 13 1 24.69 30.85 67.21 o -2 14 1 51.47 66.50 52.03 o -1 14 1 147.31 154.67 46.53 o 0 14 1 2141.15 2197.89 110.00 o 1 14 1 81.64 96.10 44.37 o 2 14 1 3363.84 3394.74 127.44 o -2 15 1 711.38 789.10 109.55 o -1 15 1 20.44 -28.06 43.03 o 0 15 1 795.64 823.28 62.00 o 1 15 1 153.49 192.37 51.78 o 2 15 1 30.59 104.00 116.50 o 0 16 1 261.12 347.98 80.32 o 1 16 1 138.83 187.59 115.84 o -4 0 2 84.92 45.81 64.84 o -2 0 2 16825.84 17009.28 322.83 o 0 0 2 34.57 31.50 17.11 o 2 0 2 13411.69 13661.71 265.06 o 4 0 2 4477.85 4637.39 166.86 o -5 1 2 578.74 422.52 73.19 o -4 1 2 858.06 881.62 73.00 o -3 1 2 0.81 4.39 25.75 o -2 1 2 4520.87 4507.86 74.44 o -1 1 2 62008.38 62439.60 783.30 o 0 1 2 10959.59 10460.87 143.26 o 1 1 2 705.25 740.77 25.23 o 2 1 2 12334.70 12182.48 183.50 o 3 1 2 1186.65 1180.96 56.22 o 4 1 2 358.45 336.55 46.98 o 5 1 2 26.55 -17.50 76.08 o -5 2 2 146.48 177.74 82.17 o -4 2 2 3694.99 3930.17 130.42 o -3 2 2 668.20 703.36 52.61 o -2 2 2 397.57 408.32 25.75 o -1 2 2 33220.86 34690.36 440.24 o 0 2 2 36.19 47.89 8.02 o 1 2 2 284.94 353.04 18.12 o 2 2 2 4229.62 4416.55 92.01 o 3 2 2 1384.08 1494.80 62.70 o 4 2 2 2.87 -2.21 43.35 o 5 2 2 124.13 182.67 77.15 o -5 3 2 62.58 -0.53 76.81 o -4 3 2 281.14 280.43 55.36 o -3 3 2 2246.06 2199.06 62.81 o -2 3 2 1165.09 1106.98 33.96 o -1 3 2 33313.27 33971.56 432.79 o 0 3 2 1696.37 1753.06 34.58 o 1 3 2 1897.08 1836.14 35.13 o 2 3 2 73.41 88.51 18.82 o 3 3 2 5945.84 5670.32 108.89 o 4 3 2 778.29 858.67 68.29 o 5 3 2 756.32 872.32 123.04 o -5 4 2 51.06 25.46 95.44 o -4 4 2 17.56 69.94 47.95 o -3 4 2 413.37 406.37 34.56 o -2 4 2 2843.57 2794.24 55.22 o -1 4 2 6301.69 6067.22 89.03 o 0 4 2 10852.41 11027.17 157.06 o 1 4 2 11515.67 11374.75 154.00 o 2 4 2 5425.96 5515.27 109.81 o 3 4 2 1414.19 1480.71 55.33 o 4 4 2 883.41 947.06 72.54 o 5 4 2 22.37 -27.60 213.59 o -4 5 2 146.93 274.08 55.79 o -3 5 2 1932.55 1923.15 62.25 o -2 5 2 6.73 45.02 15.76 o -1 5 2 5045.25 4967.58 93.31 o 0 5 2 3550.45 3735.87 64.03 o 1 5 2 13.25 -1.62 11.22 o 2 5 2 76.74 93.66 19.51 o 3 5 2 102.88 114.34 28.51 o 4 5 2 364.53 460.34 58.26 o 5 5 2 427.73 340.95 145.46 o -4 6 2 20.45 2.03 54.88 o -3 6 2 8654.84 8794.56 153.57 o -2 6 2 4152.04 4193.08 83.09 o -1 6 2 2333.10 2200.22 50.14 o 0 6 2 5290.82 5374.25 87.58 o 1 6 2 3972.37 4128.71 68.97 o 2 6 2 4105.27 4357.89 84.59 o 3 6 2 2077.09 2031.69 70.19 o 4 6 2 2595.98 2635.22 159.24 o -4 7 2 2.87 107.84 81.25 o -3 7 2 23.50 25.62 30.54 o -2 7 2 516.59 476.72 47.22 o -1 7 2 7653.42 7540.40 122.68 o 0 7 2 14035.81 13804.83 201.16 o 1 7 2 1805.87 1834.29 43.70 o 2 7 2 3606.07 3548.68 75.87 o 3 7 2 3889.96 3799.29 97.38 o 4 7 2 87.87 117.01 67.17 o -4 8 2 1082.84 1318.41 136.72 o -3 8 2 456.48 522.11 45.70 o -2 8 2 2884.66 3011.19 78.95 o -1 8 2 1219.09 1204.11 41.49 o 0 8 2 2394.10 2472.22 65.93 o 1 8 2 9012.82 8204.71 160.10 o 2 8 2 108.47 128.33 28.26 o 3 8 2 159.35 214.94 42.71 o 4 8 2 22.90 6.77 54.28 o -4 9 2 1434.65 1455.86 115.74 o -3 9 2 121.74 133.80 43.06 o -2 9 2 5447.62 5439.89 116.15 o -1 9 2 2030.43 1983.07 59.89 o 0 9 2 2092.13 2079.58 67.95 o 1 9 2 2468.46 2383.24 64.89 o 2 9 2 812.25 844.99 59.13 o 3 9 2 282.88 355.72 53.98 o 4 9 2 2101.37 1990.90 127.77 o -4 10 2 377.86 437.05 139.54 o -3 10 2 266.60 296.37 55.87 o -2 10 2 5344.44 5153.94 126.50 o -1 10 2 31.12 74.83 25.35 o 0 10 2 355.53 376.57 31.42 o 1 10 2 6635.25 6209.29 124.27 o 2 10 2 1856.86 1835.62 82.36 o 3 10 2 10.10 23.40 45.97 o 4 10 2 1037.48 753.50 120.76 o -3 11 2 210.66 224.98 56.53 o -2 11 2 669.14 769.94 57.06 o -1 11 2 378.76 455.74 38.60 o 0 11 2 5053.66 4870.05 104.86 o 1 11 2 368.85 473.14 40.90 o 2 11 2 4181.65 4211.54 128.85 o 3 11 2 0.58 7.79 49.20 o 4 11 2 36.46 101.36 127.03 o -3 12 2 1345.24 1319.02 113.43 o -2 12 2 5.28 48.61 42.20 o -1 12 2 792.28 748.60 49.05 o 0 12 2 1551.90 1401.04 58.30 o 1 12 2 183.38 167.42 53.08 o 2 12 2 5.81 -13.74 41.17 o 3 12 2 342.69 326.03 63.86 o -3 13 2 311.24 348.22 67.48 o -2 13 2 1458.73 1514.33 87.69 o -1 13 2 808.20 756.72 81.99 o 0 13 2 24.87 36.98 31.54 o 1 13 2 119.27 94.02 41.36 o 2 13 2 30.95 4.90 45.41 o 3 13 2 1492.90 1743.40 122.88 o -2 14 2 66.14 189.96 74.58 o -1 14 2 3346.15 3169.32 119.32 o 0 14 2 112.70 55.82 36.31 o 1 14 2 5947.18 5602.97 158.86 o 2 14 2 4.14 24.97 50.84 o -2 15 2 589.76 595.66 100.20 o -1 15 2 75.99 53.12 56.12 o 0 15 2 167.67 244.60 45.77 o 1 15 2 119.77 232.46 53.13 o 0 16 2 91.23 90.83 66.51 o 1 16 2 1.85 -25.01 102.68 o -5 0 3 30.65 -21.75 81.94 o -3 0 3 1402.99 1505.91 82.94 o -1 0 3 1411.79 1217.96 38.98 o 1 0 3 29501.84 28626.58 594.63 o 3 0 3 14212.98 13703.17 333.61 o 5 0 3 305.63 467.98 173.11 o -5 1 3 527.68 569.99 78.58 o -4 1 3 0.18 62.15 47.24 o -3 1 3 3326.15 3450.71 76.97 o -2 1 3 7448.36 7488.16 111.36 o -1 1 3 16728.27 16254.09 211.27 o 0 1 3 1384.35 1444.00 28.83 o 1 1 3 3708.81 3551.42 54.85 o 2 1 3 1445.21 1429.96 48.66 o 3 1 3 3.93 -11.19 26.15 o 4 1 3 0.22 50.08 38.82 o 5 1 3 106.92 142.49 155.99 o -5 2 3 280.96 265.80 70.73 o -4 2 3 1349.80 1462.73 87.08 o -3 2 3 2424.62 2424.32 64.31 o -2 2 3 1851.52 1886.75 43.79 o -1 2 3 15735.37 15604.71 203.89 o 0 2 3 314.77 391.13 41.33 o 1 2 3 3385.45 3251.35 56.71 o 2 2 3 1213.32 1433.92 42.96 o 3 2 3 1.31 3.36 27.26 o 4 2 3 1.64 84.55 39.99 o 5 2 3 1191.00 1203.75 180.35 o -5 3 3 462.24 431.31 142.38 o -4 3 3 41.80 51.65 49.30 o -3 3 3 2494.35 2537.51 67.13 o -2 3 3 1109.93 1081.78 34.26 o -1 3 3 570.63 613.09 22.44 o 0 3 3 1519.53 1608.86 33.49 o 1 3 3 257.46 304.36 15.70 o 2 3 3 15560.05 15636.78 230.34 o 3 3 3 233.11 257.72 30.79 o 4 3 3 3012.85 3072.67 119.38 o 5 3 3 6.78 34.71 81.62 o -5 4 3 140.36 -31.59 148.10 o -4 4 3 930.96 942.52 74.88 o -3 4 3 516.05 563.17 54.61 o -2 4 3 4670.61 4593.49 77.92 o -1 4 3 901.90 912.37 27.32 o 0 4 3 10167.15 9701.22 140.36 o 1 4 3 3293.12 3386.15 56.04 o 2 4 3 1101.26 1059.46 39.04 o 3 4 3 5518.81 5648.38 118.33 o 4 4 3 328.25 381.35 56.15 o 5 4 3 0.45 -79.69 82.13 o -4 5 3 0.29 -31.14 47.24 o -3 5 3 384.67 470.44 37.37 o -2 5 3 6821.62 6794.97 105.97 o -1 5 3 2.49 14.34 12.15 o 0 5 3 6571.18 6492.82 100.57 o 1 5 3 2530.76 2555.29 47.91 o 2 5 3 550.40 588.79 33.13 o 3 5 3 72.08 84.24 31.20 o 4 5 3 946.49 1065.10 96.40 o 5 5 3 45.81 25.01 132.96 o -4 6 3 2600.59 2840.11 138.86 o -3 6 3 1910.54 1916.54 63.10 o -2 6 3 5418.46 5455.54 99.31 o -1 6 3 929.37 956.41 40.30 o 0 6 3 942.25 1075.84 33.33 o 1 6 3 2909.50 2856.87 54.02 o 2 6 3 99.16 142.07 22.60 o 3 6 3 3366.06 3265.00 93.75 o 4 6 3 85.99 107.44 52.04 o -4 7 3 35.69 18.30 74.91 o -3 7 3 319.62 327.82 39.96 o -2 7 3 668.19 801.99 44.39 o -1 7 3 5636.13 5506.11 96.29 o 0 7 3 3472.81 3417.25 64.91 o 1 7 3 4035.19 3894.00 69.26 o 2 7 3 7901.97 7710.58 130.77 o 3 7 3 351.55 440.85 44.00 o 4 7 3 1003.99 815.28 82.09 o -4 8 3 10.76 185.82 87.52 o -3 8 3 752.50 798.55 52.47 o -2 8 3 565.90 637.35 42.66 o -1 8 3 3299.88 3191.85 68.32 o 0 8 3 5508.26 5310.96 92.23 o 1 8 3 1478.35 1443.77 51.76 o 2 8 3 103.29 147.76 32.86 o 3 8 3 84.90 104.21 51.69 o 4 8 3 137.72 260.95 62.42 o -4 9 3 79.47 84.82 71.39 o -3 9 3 3878.66 4173.87 108.55 o -2 9 3 1011.68 1024.40 53.16 o -1 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