#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181233 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/11/2231125.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_2231125_Fobs loop_ _publ_author_name 'Gao, Qinghe' 'Zhu, Yanping' _publ_section_title ; 1,4-Dibromonaphthalene-2,3-diol ; _journal_coeditor_code HB5940 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2009 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.0928 _cell_length_b 11.9325 _cell_length_c 15.7788 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file hb5940Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101012dm in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.44 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 3883.11 3862.59 162.26 o 4 0 0 3688.86 3803.81 248.15 o 6 0 0 39.57 -16.90 43.53 o 1 1 0 425.19 517.32 23.30 o 2 1 0 1680.74 1815.96 62.05 o 3 1 0 4266.31 4305.46 144.59 o 4 1 0 1474.43 1460.67 54.85 o 5 1 0 69.77 79.96 9.91 o 6 1 0 8.23 10.22 31.15 o 0 2 0 236.03 310.93 19.58 o 1 2 0 18891.20 20015.79 586.44 o 2 2 0 4553.48 5105.34 169.64 o 3 2 0 5916.05 6018.71 200.17 o 4 2 0 2831.21 2699.96 119.49 o 5 2 0 150.43 152.65 12.91 o 6 2 0 258.88 189.80 41.82 o 1 3 0 62722.61 51917.16 1527.33 o 2 3 0 822.06 693.44 33.32 o 3 3 0 588.46 630.09 32.03 o 4 3 0 135.31 139.60 13.49 o 5 3 0 392.04 409.63 34.80 o 6 3 0 247.24 250.11 45.13 o 0 4 0 923.19 913.32 37.58 o 1 4 0 2485.63 2573.77 77.70 o 2 4 0 1724.97 1753.94 60.32 o 3 4 0 263.36 269.38 17.74 o 4 4 0 85.41 118.91 13.15 o 5 4 0 1693.82 1756.02 82.31 o 6 4 0 66.65 58.08 45.55 o 1 5 0 2857.29 2839.70 85.65 o 2 5 0 19359.89 20312.32 843.69 o 3 5 0 2842.72 2994.99 102.10 o 4 5 0 61.83 65.89 10.46 o 5 5 0 57.70 68.95 9.63 o 6 5 0 109.73 150.12 58.92 o 0 6 0 8581.61 9034.68 631.17 o 1 6 0 3698.91 3552.15 127.40 o 2 6 0 4001.72 4157.28 148.81 o 3 6 0 1209.84 1189.62 57.23 o 4 6 0 28.91 58.83 23.59 o 5 6 0 284.60 308.27 17.87 o 6 6 0 114.90 103.29 53.94 o 1 7 0 302.91 305.57 13.57 o 2 7 0 263.91 259.01 16.57 o 3 7 0 10.85 18.63 10.93 o 4 7 0 1320.42 1351.73 66.08 o 5 7 0 144.59 142.60 12.43 o 6 7 0 491.41 646.87 97.58 o 0 8 0 5168.93 5038.47 215.42 o 1 8 0 4079.52 4031.70 116.53 o 2 8 0 1880.95 1762.15 70.81 o 3 8 0 2291.66 2391.25 108.35 o 4 8 0 239.26 259.43 20.73 o 5 8 0 43.03 52.86 15.14 o 1 9 0 468.44 476.71 23.81 o 2 9 0 2835.78 2760.45 110.35 o 3 9 0 714.19 720.19 36.98 o 4 9 0 57.47 51.01 14.44 o 5 9 0 3.49 1.53 14.68 o 0 10 0 2040.28 2236.60 100.87 o 1 10 0 1.06 -3.42 9.50 o 2 10 0 54.49 42.40 13.16 o 3 10 0 580.23 548.04 35.78 o 4 10 0 323.65 367.49 26.45 o 5 10 0 509.30 552.15 35.13 o 1 11 0 2807.76 2858.29 175.17 o 2 11 0 537.71 446.76 49.70 o 3 11 0 182.62 160.23 21.58 o 4 11 0 103.73 113.49 21.48 o 0 12 0 15.54 36.54 13.71 o 1 12 0 187.11 181.52 18.28 o 2 12 0 110.73 130.08 23.59 o 3 12 0 97.08 97.89 19.69 o 4 12 0 145.80 171.34 40.23 o 1 13 0 173.08 226.75 45.91 o 2 13 0 470.24 456.06 29.24 o 3 13 0 203.43 208.16 24.81 o 0 14 0 1910.12 1972.27 146.20 o 1 14 0 0.33 27.62 13.76 o 2 14 0 9.90 24.26 20.99 o 3 14 0 1.93 -7.61 24.84 o 1 15 0 26.20 60.65 16.00 o 2 15 0 0.89 2.01 15.71 o 1 0 1 92.66 92.51 4.66 o 2 0 1 12324.68 12329.00 360.83 o 3 0 1 1216.28 1229.01 38.55 o 4 0 1 502.46 473.31 25.42 o 5 0 1 2892.67 2858.72 189.40 o 6 0 1 30.65 51.64 49.74 o -6 1 1 104.11 58.97 48.73 o -5 1 1 1807.07 1625.47 106.59 o -4 1 1 331.40 293.65 15.71 o -3 1 1 323.48 334.37 15.19 o -2 1 1 8052.68 8364.84 284.36 o -1 1 1 3105.74 3033.57 138.10 o 0 1 1 198.26 238.92 15.44 o 1 1 1 3548.43 3478.16 102.51 o 2 1 1 8437.28 8876.09 284.90 o 3 1 1 330.02 348.59 13.24 o 4 1 1 335.95 345.65 16.10 o 5 1 1 1577.03 1516.91 89.17 o 6 1 1 86.59 48.90 49.41 o -6 2 1 859.20 718.20 110.67 o -5 2 1 178.85 177.65 19.75 o -4 2 1 635.38 592.77 64.68 o -3 2 1 3014.64 3005.30 132.36 o -2 2 1 2517.05 2560.71 103.95 o -1 2 1 26313.96 25533.16 721.18 o 0 2 1 421.82 560.00 19.59 o 1 2 1 24247.94 23845.24 794.38 o 2 2 1 2428.09 2353.16 82.20 o 3 2 1 3135.75 3135.67 89.22 o 4 2 1 669.77 626.69 26.31 o 5 2 1 149.45 159.61 18.34 o 6 2 1 902.51 928.87 114.53 o -6 3 1 341.57 313.95 73.24 o -5 3 1 34.56 34.82 8.99 o -4 3 1 3939.51 3868.45 164.50 o -3 3 1 3234.85 3302.66 142.79 o -2 3 1 529.32 561.10 28.28 o -1 3 1 2023.53 2028.08 105.22 o 0 3 1 581.46 535.99 22.11 o 1 3 1 1854.58 1895.40 48.99 o 2 3 1 619.53 602.26 21.81 o 3 3 1 3244.03 3334.03 143.36 o 4 3 1 3882.25 3750.07 164.61 o 5 3 1 20.87 20.25 11.80 o 6 3 1 370.50 422.27 74.92 o -6 4 1 122.41 90.20 48.96 o -5 4 1 7.74 7.89 12.67 o -4 4 1 1889.62 1920.89 83.76 o -3 4 1 3016.83 3140.66 106.48 o -2 4 1 843.98 854.45 60.54 o -1 4 1 1067.12 1106.10 64.89 o 0 4 1 20573.71 19452.72 643.11 o 1 4 1 1436.62 1443.43 36.57 o 2 4 1 1174.87 1143.68 31.10 o 3 4 1 3123.09 3140.79 122.53 o 4 4 1 1738.97 1738.86 100.13 o 5 4 1 11.17 15.39 18.63 o -6 5 1 22.64 -11.81 44.48 o -5 5 1 306.49 354.79 36.48 o -4 5 1 819.63 786.19 31.73 o -3 5 1 588.51 573.84 25.16 o -2 5 1 6817.23 7255.87 258.61 o -1 5 1 139.03 120.77 10.30 o 0 5 1 11588.07 11241.15 370.75 o 1 5 1 166.55 165.12 6.97 o 2 5 1 6923.57 7367.69 226.70 o 3 5 1 744.45 697.83 24.22 o 4 5 1 843.67 830.03 32.11 o 5 5 1 286.26 292.79 17.50 o -6 6 1 29.78 33.07 47.95 o -5 6 1 469.36 488.77 30.06 o -4 6 1 773.92 784.57 30.49 o -3 6 1 5144.63 5150.43 221.01 o -2 6 1 179.48 179.08 11.72 o -1 6 1 1507.90 1418.30 51.46 o 0 6 1 719.83 773.26 29.99 o 1 6 1 1609.53 1490.87 40.75 o 2 6 1 295.49 327.83 27.36 o 3 6 1 5234.26 5207.50 173.62 o 4 6 1 686.35 718.10 30.35 o 5 6 1 502.09 533.48 28.43 o 6 6 1 30.56 25.51 47.73 o -6 7 1 85.36 59.59 49.74 o -5 7 1 229.54 272.27 21.88 o -4 7 1 512.08 555.26 35.67 o -3 7 1 1620.14 1664.73 65.26 o -2 7 1 366.20 384.28 19.97 o -1 7 1 7699.90 7740.99 295.86 o 0 7 1 351.16 318.31 13.37 o 1 7 1 8008.91 7957.58 205.21 o 2 7 1 421.68 425.60 21.84 o 3 7 1 1396.36 1368.14 71.42 o 4 7 1 467.19 497.96 23.39 o 5 7 1 200.40 237.18 16.30 o 6 7 1 83.73 65.52 50.30 o -5 8 1 238.33 282.90 22.93 o -4 8 1 110.01 112.33 15.83 o -3 8 1 818.00 775.74 41.47 o -2 8 1 2107.15 1901.21 71.03 o -1 8 1 3100.47 3077.96 103.33 o 0 8 1 101.57 108.60 9.04 o 1 8 1 3056.79 2999.03 82.33 o 2 8 1 2249.42 2152.74 78.52 o 3 8 1 1076.17 1067.84 48.26 o 4 8 1 138.92 144.31 17.30 o 5 8 1 238.06 265.51 25.06 o -5 9 1 162.86 195.47 21.66 o -4 9 1 657.62 595.42 34.94 o -3 9 1 257.38 231.21 19.60 o -2 9 1 2874.60 2607.27 142.89 o -1 9 1 191.04 185.68 15.17 o 0 9 1 1023.13 976.04 38.54 o 1 9 1 194.92 186.56 10.72 o 2 9 1 3125.26 2924.16 157.92 o 3 9 1 293.37 264.08 26.07 o 4 9 1 704.90 712.08 64.88 o 5 9 1 185.19 231.81 28.14 o -5 10 1 6.96 3.71 15.50 o -4 10 1 339.32 355.23 26.16 o -3 10 1 257.99 258.67 23.29 o -2 10 1 1104.01 1015.83 95.85 o -1 10 1 185.66 200.53 17.14 o 0 10 1 4368.25 4603.23 213.86 o 1 10 1 281.74 274.16 18.98 o 2 10 1 1010.58 940.99 71.64 o 3 10 1 220.27 237.47 23.63 o 4 10 1 321.64 317.61 24.71 o 5 10 1 14.13 12.55 20.75 o -4 11 1 313.88 321.72 29.32 o -3 11 1 519.72 489.97 34.33 o -2 11 1 110.53 122.98 16.38 o -1 11 1 987.16 946.52 70.59 o 0 11 1 619.98 594.55 24.57 o 1 11 1 1018.23 1133.75 66.86 o 2 11 1 114.43 93.36 22.11 o 3 11 1 496.81 506.15 35.00 o 4 11 1 348.26 350.05 37.40 o -4 12 1 52.79 84.46 20.01 o -3 12 1 568.96 546.97 40.29 o -2 12 1 358.26 337.39 24.12 o -1 12 1 961.74 956.90 37.16 o 0 12 1 87.69 85.27 11.21 o 1 12 1 1085.24 1080.67 60.41 o 2 12 1 343.77 308.80 45.32 o 3 12 1 545.40 565.51 39.30 o 4 12 1 76.16 78.61 30.61 o -3 13 1 81.54 58.83 26.30 o -2 13 1 136.30 162.26 15.86 o -1 13 1 631.04 601.85 37.75 o 0 13 1 460.12 462.14 36.84 o 1 13 1 633.48 665.31 45.93 o 2 13 1 165.93 162.78 27.49 o 3 13 1 82.19 59.03 32.62 o -3 14 1 62.46 58.09 15.92 o -2 14 1 270.95 251.49 18.80 o -1 14 1 1.73 10.11 11.29 o 0 14 1 157.15 216.86 27.13 o 1 14 1 4.49 9.79 23.92 o 2 14 1 258.24 266.52 32.55 o 3 14 1 80.52 113.75 35.47 o -2 15 1 262.71 236.12 22.96 o -1 15 1 140.29 149.42 19.43 o 0 15 1 77.53 53.45 22.05 o 1 15 1 166.29 176.78 19.56 o 2 15 1 262.31 258.22 32.48 o 0 0 2 4901.10 5595.18 305.00 o 1 0 2 580.33 649.76 24.09 o 2 0 2 50.70 38.08 3.62 o 3 0 2 3742.23 3653.43 102.71 o 4 0 2 105.28 102.01 8.81 o 5 0 2 1.98 -8.46 11.25 o 6 0 2 30.65 31.11 47.62 o -6 1 2 59.77 67.87 48.62 o -5 1 2 279.53 251.34 23.53 o -4 1 2 2550.45 2580.58 80.63 o -3 1 2 3572.95 3524.90 151.20 o -2 1 2 2397.93 2503.95 106.50 o -1 1 2 3971.82 4084.00 120.50 o 0 1 2 10475.43 10933.92 299.13 o 1 1 2 3549.06 3807.94 119.88 o 2 1 2 2431.24 2460.98 76.90 o 3 1 2 3593.09 3586.53 100.64 o 4 1 2 2776.85 2734.35 122.29 o 5 1 2 288.95 268.97 24.17 o 6 1 2 44.97 19.14 46.16 o -6 2 2 227.05 202.04 62.95 o -5 2 2 437.49 465.49 34.82 o -4 2 2 1487.69 1463.13 60.00 o -3 2 2 1015.72 1035.97 39.61 o -2 2 2 105.07 140.97 13.37 o -1 2 2 11810.59 12027.72 304.63 o 0 2 2 6671.34 6811.74 188.11 o 1 2 2 12536.98 13285.62 379.30 o 2 2 2 67.32 95.01 6.81 o 3 2 2 837.04 859.81 31.99 o 4 2 2 1517.69 1411.12 61.38 o 5 2 2 472.34 480.10 34.59 o 6 2 2 223.83 261.98 26.22 o -6 3 2 315.12 262.47 70.84 o -5 3 2 255.85 237.39 35.87 o -4 3 2 671.15 619.39 32.05 o -3 3 2 784.00 797.64 33.03 o -2 3 2 2787.94 2926.40 94.24 o -1 3 2 4245.45 4293.54 152.17 o 0 3 2 1037.97 1053.04 30.72 o 1 3 2 4426.79 4919.64 105.50 o 2 3 2 3003.31 3100.53 94.98 o 3 3 2 627.13 673.16 32.82 o 4 3 2 554.88 585.15 29.91 o 5 3 2 246.57 251.67 23.68 o 6 3 2 304.68 362.00 34.89 o -6 4 2 23.02 28.03 46.61 o -5 4 2 412.75 400.30 27.31 o -4 4 2 882.35 879.14 41.91 o -3 4 2 2305.76 2300.53 73.14 o -2 4 2 10675.06 10579.70 312.52 o -1 4 2 2532.27 2173.78 137.75 o 0 4 2 1669.49 1710.71 54.46 o 1 4 2 1977.32 2020.10 52.08 o 2 4 2 9851.98 9740.51 311.21 o 3 4 2 2306.14 2242.30 90.59 o 4 4 2 943.80 955.18 42.53 o 5 4 2 420.50 403.13 31.08 o 6 4 2 26.42 34.19 16.56 o -6 5 2 142.51 151.85 61.60 o -5 5 2 1080.92 1159.67 52.93 o -4 5 2 55.68 63.73 11.21 o -3 5 2 69.24 74.41 6.77 o -2 5 2 1934.44 2118.00 75.24 o -1 5 2 393.40 313.46 17.75 o 0 5 2 3862.28 3847.41 128.75 o 1 5 2 416.82 379.68 12.17 o 2 5 2 2194.65 2297.21 61.33 o 3 5 2 82.06 74.00 7.21 o 4 5 2 16.20 16.92 7.39 o 5 5 2 1068.39 1104.22 51.33 o 6 5 2 148.45 178.73 16.32 o -6 6 2 293.03 251.23 69.83 o -5 6 2 515.03 542.40 33.84 o -4 6 2 86.67 107.56 9.36 o -3 6 2 55.94 48.15 9.91 o -2 6 2 4540.23 4720.98 159.65 o -1 6 2 2941.88 2830.68 115.60 o 0 6 2 1525.03 1515.27 53.85 o 1 6 2 3157.67 3096.12 80.22 o 2 6 2 4745.97 5067.35 206.44 o 3 6 2 58.35 61.76 7.85 o 4 6 2 95.03 107.64 10.33 o 5 6 2 550.68 564.92 29.01 o 6 6 2 299.10 330.79 35.59 o -6 7 2 34.09 8.73 47.06 o -5 7 2 33.84 15.35 15.35 o -4 7 2 164.87 175.01 16.34 o -3 7 2 2985.01 3005.00 118.18 o -2 7 2 1651.88 1494.33 56.18 o -1 7 2 3312.43 3146.03 100.98 o 0 7 2 657.68 712.85 25.82 o 1 7 2 2962.50 2857.75 80.21 o 2 7 2 1346.10 1350.50 55.24 o 3 7 2 2857.27 2957.14 198.46 o 4 7 2 117.27 132.82 11.86 o 5 7 2 30.86 15.83 10.66 o 6 7 2 42.22 48.85 21.65 o -5 8 2 88.64 126.60 19.73 o -4 8 2 718.89 697.75 37.19 o -3 8 2 1833.24 1789.58 74.02 o -2 8 2 737.87 678.45 29.69 o -1 8 2 215.76 214.11 13.90 o 0 8 2 146.74 177.33 10.96 o 1 8 2 204.28 199.92 10.34 o 2 8 2 646.91 667.40 76.93 o 3 8 2 1721.51 1700.81 82.13 o 4 8 2 738.69 811.94 127.01 o 5 8 2 79.53 66.53 22.16 o -5 9 2 250.47 258.58 25.47 o -4 9 2 423.68 434.35 27.78 o -3 9 2 107.81 89.59 14.83 o -2 9 2 214.93 185.71 21.95 o -1 9 2 1545.11 1490.53 50.57 o 0 9 2 3686.77 3747.61 114.86 o 1 9 2 1574.09 1456.69 48.50 o 2 9 2 158.34 135.16 19.14 o 3 9 2 124.25 130.51 16.73 o 4 9 2 361.86 369.45 39.67 o 5 9 2 253.86 254.75 33.63 o -5 10 2 32.32 50.95 18.16 o -4 10 2 656.61 637.00 30.36 o -3 10 2 263.60 311.37 26.25 o -2 10 2 793.88 678.70 60.72 o -1 10 2 1353.32 1368.70 44.93 o 0 10 2 50.87 53.54 9.10 o 1 10 2 1187.78 1116.38 70.77 o 2 10 2 770.28 669.62 45.33 o 3 10 2 243.40 289.89 37.10 o 4 10 2 632.13 555.10 56.23 o 5 10 2 20.26 8.32 19.49 o -4 11 2 521.09 493.70 29.06 o -3 11 2 382.71 333.90 36.30 o -2 11 2 525.78 477.89 29.62 o -1 11 2 73.26 86.47 11.26 o 0 11 2 29.37 44.19 9.27 o 1 11 2 86.64 77.62 19.84 o 2 11 2 436.76 399.39 71.93 o 3 11 2 362.61 315.80 39.95 o 4 11 2 514.91 510.51 51.92 o -4 12 2 68.33 79.42 16.62 o -3 12 2 184.82 174.38 26.63 o -2 12 2 168.06 158.84 15.13 o -1 12 2 1090.18 1170.56 50.70 o 0 12 2 1198.64 1264.70 55.34 o 1 12 2 903.26 942.00 62.54 o 2 12 2 163.00 151.93 38.55 o 3 12 2 186.45 235.90 37.26 o 4 12 2 52.37 45.10 27.64 o -3 13 2 193.26 154.98 28.35 o -2 13 2 19.60 29.10 11.90 o -1 13 2 24.74 23.80 10.82 o 0 13 2 1243.26 1279.31 71.62 o 1 13 2 46.10 40.44 20.48 o 2 13 2 13.32 3.12 20.64 o 3 13 2 183.11 167.47 38.33 o -3 14 2 195.40 178.35 19.16 o -2 14 2 271.60 252.45 18.43 o -1 14 2 86.60 90.54 13.51 o 0 14 2 231.68 240.40 26.76 o 1 14 2 84.01 72.87 21.99 o 2 14 2 243.74 220.18 49.52 o 3 14 2 187.28 178.21 39.78 o -2 15 2 68.36 51.05 13.83 o -1 15 2 301.16 306.39 23.50 o 0 15 2 233.00 252.69 30.02 o 1 15 2 283.55 256.16 30.10 o 2 15 2 62.04 79.87 25.63 o 1 0 3 7319.96 7484.30 259.28 o 2 0 3 1323.67 1142.38 36.77 o 3 0 3 385.36 352.05 12.41 o 4 0 3 2682.20 2551.38 100.53 o 5 0 3 812.21 760.08 49.18 o 6 0 3 112.54 119.34 18.99 o -6 1 3 541.15 525.15 40.13 o -5 1 3 225.93 197.09 20.80 o -4 1 3 116.45 110.15 8.22 o -3 1 3 1679.62 1816.17 61.47 o -2 1 3 13586.13 13695.85 426.11 o -1 1 3 38.47 62.11 16.23 o 0 1 3 6862.09 7358.34 242.84 o 1 1 3 88.90 93.83 3.99 o 2 1 3 14156.72 14272.53 425.58 o 3 1 3 1942.82 1977.70 54.69 o 4 1 3 71.61 68.25 12.71 o 5 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