#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:54:58 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180809 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014002.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_2014002_Fobs loop_ _publ_author_name 'Kirsop, Peter' 'Storey, John M. D.' 'Harrison, William T. A.' _publ_section_title ; 1-Bromo-2,6-dihydroxybenzene containing R~4~^4^(8) rings and C(2) helices ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o353 _journal_page_last o355 _journal_volume 60 _journal_year 2004 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 19.2497 _cell_length_b 19.2497 _cell_length_c 6.9209 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7106 _cod_data_source_file gd1314Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pk03 in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.10 _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' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 25206.72 26623.74 241.78 o 2 2 0 2726.81 2877.42 34.88 o -2 4 0 33872.71 38220.79 276.93 o 0 4 0 94323.57 95966.23 1409.77 o 2 4 0 62137.08 62223.95 478.41 o 4 4 0 13281.13 15056.24 119.58 o -4 6 0 122982.85 119721.83 1282.11 o -2 6 0 306.70 538.65 35.07 o 0 6 0 244133.08 229103.44 2671.31 o 2 6 0 78020.20 77575.56 434.06 o 4 6 0 32437.63 33166.66 299.85 o 6 6 0 37006.05 36451.88 234.47 o -6 8 0 2608.12 2559.63 49.27 o -4 8 0 2562.52 2378.32 58.50 o -2 8 0 55.64 85.83 26.67 o 0 8 0 495.66 515.60 34.98 o 2 8 0 9084.00 10097.80 93.64 o 4 8 0 479.60 663.75 51.57 o 6 8 0 10555.52 11718.48 139.39 o 8 8 0 136.50 103.58 52.59 o -8 10 0 166.05 160.67 36.68 o -6 10 0 10078.40 9320.07 229.09 o -4 10 0 6083.38 5606.23 233.04 o -2 10 0 3190.92 3110.91 91.42 o 0 10 0 32712.52 32930.63 427.68 o 2 10 0 52553.96 54299.78 849.66 o 4 10 0 7602.89 7411.20 308.53 o 6 10 0 73587.68 71946.95 688.79 o 8 10 0 8390.28 7671.07 155.39 o 10 10 0 11312.95 11375.87 163.12 o -10 12 0 26982.19 26727.70 259.23 o -8 12 0 6989.64 7000.08 108.60 o -6 12 0 35098.66 35283.95 322.47 o -4 12 0 42351.63 43199.33 586.42 o -2 12 0 1515.78 1562.46 50.74 o 0 12 0 62854.86 65195.75 669.54 o 2 12 0 41890.79 44724.09 296.10 o 4 12 0 2064.71 2506.51 114.97 o 6 12 0 26823.17 26239.78 1428.59 o 8 12 0 9491.60 9614.74 200.21 o 10 12 0 5972.15 6075.37 149.87 o 12 12 0 20119.57 19823.46 435.65 o -12 14 0 288.62 329.84 88.23 o -10 14 0 2547.79 2308.04 105.10 o -8 14 0 631.78 642.26 61.59 o -6 14 0 655.71 627.52 53.29 o -4 14 0 128.49 112.13 47.34 o -2 14 0 299.92 352.92 51.41 o 0 14 0 266.16 246.01 45.19 o 2 14 0 135.70 171.46 44.01 o 4 14 0 152.09 163.71 123.46 o 6 14 0 1467.45 1490.96 120.34 o 8 14 0 5985.56 5875.95 172.98 o 10 14 0 207.21 262.90 83.41 o 12 14 0 4021.45 4065.61 128.39 o 14 14 0 3466.19 3238.39 126.82 o -14 16 0 2860.57 2611.84 123.57 o -12 16 0 2556.06 2925.69 172.31 o -10 16 0 9381.07 9670.62 351.88 o -8 16 0 3573.93 3403.09 112.46 o -6 16 0 2709.35 2830.51 119.23 o -4 16 0 16279.14 16375.80 407.16 o -2 16 0 718.22 663.86 56.74 o 0 16 0 21081.28 21079.78 198.73 o 2 16 0 23651.60 24866.13 504.53 o 4 16 0 48.55 148.94 83.58 o 6 16 0 22714.03 24231.95 840.95 o 8 16 0 9990.94 10275.84 275.67 o 10 16 0 9.98 56.94 108.15 o 12 16 0 10899.08 11908.54 260.99 o 14 16 0 5304.20 4955.29 219.77 o 16 16 0 304.04 330.42 93.90 o -16 18 0 3579.97 4003.62 240.97 o -14 18 0 3101.46 3059.13 130.84 o -12 18 0 869.01 1058.49 129.09 o -10 18 0 7947.58 8328.53 209.09 o -8 18 0 5014.80 5058.11 194.27 o -6 18 0 2400.58 2483.81 120.83 o -4 18 0 15486.32 15952.52 372.20 o -2 18 0 920.64 1000.65 81.50 o 0 18 0 4777.08 5398.07 130.05 o 2 18 0 14817.97 15684.28 199.57 o 4 18 0 5769.87 5904.54 153.31 o 6 18 0 2528.29 3054.25 131.24 o 8 18 0 5956.70 6945.96 340.76 o 10 18 0 394.71 364.18 126.91 o 12 18 0 3126.70 3746.23 176.14 o 14 18 0 4.30 74.78 123.91 o 16 18 0 42.36 128.81 130.85 o 18 18 0 8.51 96.54 131.44 o -18 20 0 260.94 155.11 112.31 o -16 20 0 327.32 247.27 108.18 o -14 20 0 681.78 580.79 106.76 o -12 20 0 19.57 15.37 87.44 o -10 20 0 79.82 88.39 88.65 o -8 20 0 1090.90 916.16 96.77 o -6 20 0 3.07 57.42 75.46 o -4 20 0 12.29 -13.78 118.47 o -2 20 0 157.07 158.99 102.22 o 0 20 0 623.98 653.82 87.10 o 2 20 0 1692.45 1761.97 104.48 o 4 20 0 66.97 99.89 86.10 o 6 20 0 3264.95 3289.42 141.32 o 8 20 0 4715.82 4946.95 168.14 o 10 20 0 239.27 163.71 131.15 o 12 20 0 2436.84 2524.19 162.32 o 14 20 0 1207.07 1092.93 143.42 o 16 20 0 18.88 111.77 138.57 o 18 20 0 1597.32 1883.34 170.91 o -14 22 0 367.74 408.26 108.53 o -12 22 0 306.58 353.82 105.60 o -10 22 0 2290.52 2424.02 126.19 o -8 22 0 715.63 908.21 148.28 o -6 22 0 129.73 194.72 133.03 o -4 22 0 6985.82 7517.98 420.95 o -2 22 0 1172.47 1345.33 131.35 o 0 22 0 3859.38 4259.94 162.89 o 2 22 0 5704.49 5938.24 218.00 o 4 22 0 33.49 55.36 88.16 o 6 22 0 573.67 866.28 103.50 o 8 22 0 750.95 791.20 119.76 o 10 22 0 253.99 244.32 109.78 o 12 22 0 691.51 899.02 148.78 o 14 22 0 413.66 533.03 151.93 o -12 24 0 143.50 4.79 154.00 o -10 24 0 908.54 1321.94 268.18 o -8 24 0 1982.15 1919.94 196.02 o -6 24 0 17.28 3.27 140.88 o -4 24 0 1016.48 1073.21 171.41 o -2 24 0 854.18 838.03 173.91 o 0 24 0 318.60 443.13 128.58 o 2 24 0 297.86 388.05 149.24 o 4 24 0 526.15 536.12 119.99 o 6 24 0 150.79 266.46 114.09 o 8 24 0 523.21 723.80 127.14 o 10 24 0 175.51 262.31 148.99 o 12 24 0 509.36 557.61 132.49 o -6 26 0 77.56 117.42 159.86 o -4 26 0 82.03 -58.87 161.65 o -2 26 0 92.91 192.44 171.96 o 0 26 0 32.19 -20.18 168.45 o 2 26 0 1479.14 1621.88 151.18 o 4 26 0 31.79 -14.78 117.17 o 6 26 0 412.56 388.91 159.72 o 0 1 1 5364.83 5393.89 74.26 o -1 2 1 1212.53 1278.38 19.32 o 1 2 1 26284.03 26324.29 550.86 o -2 3 1 25165.94 26484.18 289.38 o 0 3 1 90158.77 84667.30 2238.36 o 2 3 1 2847.18 2891.65 66.68 o -3 4 1 87827.49 89834.40 1037.13 o -1 4 1 41.69 81.97 16.06 o 1 4 1 11984.77 12592.25 151.31 o 3 4 1 88393.54 86702.24 603.15 o -4 5 1 23096.24 25077.25 219.15 o -2 5 1 55940.18 58412.18 550.49 o 0 5 1 84.95 123.29 15.72 o 2 5 1 161.09 178.55 17.44 o 4 5 1 10928.37 11094.60 165.71 o -5 6 1 19.61 77.27 19.90 o -3 6 1 147756.53 141119.33 1430.69 o -1 6 1 19766.03 20334.78 249.02 o 1 6 1 8004.86 8414.97 111.11 o 3 6 1 50782.59 50889.52 579.07 o 5 6 1 10476.50 10746.32 140.17 o -6 7 1 1363.74 1273.81 28.71 o -4 7 1 33990.22 35332.10 269.65 o -2 7 1 231.21 282.39 18.85 o 0 7 1 34629.96 36562.42 525.35 o 2 7 1 14057.48 15422.20 196.60 o 4 7 1 4036.01 3863.41 78.00 o 6 7 1 36502.12 36984.07 162.45 o -7 8 1 21651.35 21988.55 96.40 o -5 8 1 147.51 129.50 21.69 o -3 8 1 21.37 41.29 19.10 o -1 8 1 5848.94 5970.55 59.50 o 1 8 1 1439.60 1607.47 28.12 o 3 8 1 2433.92 2593.29 65.60 o 5 8 1 8653.75 8701.96 143.75 o 7 8 1 1364.10 1531.35 38.81 o -8 9 1 473.35 512.91 27.97 o -6 9 1 20409.78 20389.99 136.89 o -4 9 1 90611.46 92552.08 681.20 o -2 9 1 453.02 374.65 22.79 o 0 9 1 34066.10 35143.90 323.09 o 2 9 1 35679.63 38317.78 213.51 o 4 9 1 12207.38 12135.81 179.96 o 6 9 1 34395.11 33443.03 533.04 o 8 9 1 12151.29 12618.49 128.93 o -9 10 1 6072.69 6117.86 91.37 o -7 10 1 3016.19 3068.57 45.00 o -5 10 1 950.69 892.03 29.06 o -3 10 1 17631.90 17310.21 225.28 o -1 10 1 16024.57 16710.21 162.83 o 1 10 1 622.71 777.51 27.94 o 3 10 1 30096.99 30192.44 245.73 o 5 10 1 7278.41 7068.50 177.49 o 7 10 1 4916.82 4975.10 85.06 o 9 10 1 24504.13 25008.43 201.30 o -10 11 1 2161.99 1995.83 66.21 o -8 11 1 560.67 585.89 38.93 o -6 11 1 4398.01 4152.08 67.89 o -4 11 1 4456.55 4412.42 47.54 o -2 11 1 1928.72 1888.41 36.16 o 0 11 1 436.66 321.69 31.83 o 2 11 1 6555.23 6768.82 82.16 o 4 11 1 536.29 435.16 25.87 o 6 11 1 873.47 980.74 57.64 o 8 11 1 1790.43 1806.87 65.65 o 10 11 1 3.39 7.14 50.08 o -11 12 1 2745.46 2684.22 74.66 o -9 12 1 3919.33 3938.03 70.17 o -7 12 1 29334.27 29655.88 328.20 o -5 12 1 1372.76 1417.91 35.24 o -3 12 1 13874.48 13560.42 176.70 o -1 12 1 21952.42 22336.32 186.57 o 1 12 1 895.89 1002.17 33.27 o 3 12 1 5807.03 5617.81 91.65 o 5 12 1 12616.55 13023.73 313.85 o 7 12 1 675.66 735.81 60.98 o 9 12 1 6752.49 6920.74 149.28 o 11 12 1 5045.65 5079.51 102.81 o -12 13 1 175.86 77.34 53.21 o -10 13 1 2814.32 2871.09 68.61 o -8 13 1 348.43 324.08 46.00 o -6 13 1 3550.96 3500.41 50.13 o -4 13 1 16801.76 16815.67 235.53 o -2 13 1 2612.10 2806.50 45.86 o 0 13 1 9145.99 9126.26 87.57 o 2 13 1 16032.89 16404.31 96.25 o 4 13 1 269.50 228.08 51.99 o 6 13 1 5947.33 6062.58 126.85 o 8 13 1 9997.81 10137.00 197.88 o 10 13 1 348.09 351.04 64.08 o 12 13 1 5762.57 5884.99 135.09 o -13 14 1 2429.88 2299.61 79.31 o -11 14 1 3469.58 3347.90 84.06 o -9 14 1 77.50 89.30 45.03 o -7 14 1 5141.40 4765.39 89.79 o -5 14 1 5659.31 5674.84 110.96 o -3 14 1 915.62 892.97 35.94 o -1 14 1 4944.20 4956.22 93.03 o 1 14 1 3645.66 3569.14 56.67 o 3 14 1 660.14 675.36 52.50 o 5 14 1 1081.22 1164.76 76.90 o 7 14 1 1153.99 1062.72 78.45 o 9 14 1 3886.49 3812.73 98.75 o 11 14 1 180.50 185.52 65.86 o 13 14 1 1906.63 1963.59 77.71 o -14 15 1 1090.12 1051.63 70.98 o -12 15 1 2263.40 2294.54 91.88 o -10 15 1 6325.01 6208.17 91.41 o -8 15 1 165.90 142.04 45.71 o -6 15 1 2965.33 2970.48 56.40 o -4 15 1 14218.95 14414.65 205.17 o -2 15 1 3110.87 2941.02 50.95 o 0 15 1 5319.26 5329.75 81.39 o 2 15 1 4573.06 4766.85 94.21 o 4 15 1 1140.98 1136.84 60.01 o 6 15 1 4800.91 4813.62 113.27 o 8 15 1 1376.73 1500.87 129.56 o 10 15 1 1096.57 1164.64 77.30 o 12 15 1 1796.50 1953.75 83.92 o 14 15 1 110.31 120.18 60.66 o -15 16 1 1062.10 1059.12 75.56 o -13 16 1 1353.20 1342.84 72.80 o -11 16 1 28.81 5.46 54.44 o -9 16 1 3583.94 3633.90 128.32 o -7 16 1 6048.65 6020.78 121.63 o -5 16 1 157.36 130.48 39.39 o -3 16 1 6106.27 6114.79 76.11 o -1 16 1 20252.00 20616.98 179.87 o 1 16 1 40.68 33.09 50.50 o 3 16 1 14671.11 14872.96 275.23 o 5 16 1 9578.45 9494.53 173.52 o 7 16 1 1772.67 1994.93 93.39 o 9 16 1 7677.56 7975.89 159.65 o 11 16 1 1630.30 1568.15 96.02 o 13 16 1 186.57 231.16 70.16 o 15 16 1 2962.12 2973.43 111.43 o -16 17 1 527.30 474.82 73.07 o -14 17 1 84.38 128.00 64.75 o -12 17 1 59.13 93.90 60.28 o -10 17 1 1092.49 896.51 58.96 o -8 17 1 227.00 163.81 48.48 o -6 17 1 29.53 25.73 46.41 o -4 17 1 278.00 227.11 41.26 o -2 17 1 1565.96 1589.45 51.18 o 0 17 1 72.72 91.58 53.31 o 2 17 1 3798.52 3957.85 84.14 o 4 17 1 1888.16 1982.88 73.77 o 6 17 1 589.96 537.75 69.64 o 8 17 1 944.30 928.43 88.23 o 10 17 1 191.39 190.65 83.72 o 12 17 1 1460.15 1498.45 96.06 o 14 17 1 1486.92 1564.70 93.75 o 16 17 1 90.78 -7.55 71.54 o -17 18 1 829.14 836.00 88.23 o -15 18 1 272.42 377.41 73.36 o -13 18 1 1699.28 1748.96 79.60 o -11 18 1 2092.81 1948.12 79.61 o -9 18 1 569.11 703.88 67.12 o -7 18 1 5923.24 5919.32 121.70 o -5 18 1 2375.07 2351.71 68.75 o -3 18 1 315.72 331.41 44.10 o -1 18 1 3849.92 3997.13 86.93 o 1 18 1 1119.74 1163.84 65.44 o 3 18 1 192.47 246.31 57.90 o 5 18 1 2351.66 2532.85 79.63 o 7 18 1 175.53 164.45 66.89 o 9 18 1 612.68 810.48 87.79 o 11 18 1 414.26 454.79 86.86 o 13 18 1 34.70 -11.08 82.03 o 15 18 1 100.46 167.97 88.78 o 17 18 1 24.58 87.17 80.39 o -18 19 1 0.63 42.61 79.41 o -16 19 1 262.91 340.86 79.09 o -14 19 1 634.50 735.14 71.89 o -12 19 1 0.90 -4.56 62.16 o -10 19 1 2400.55 2406.45 82.96 o -8 19 1 859.55 884.25 67.67 o -6 19 1 1334.28 1365.68 64.65 o -4 19 1 6295.86 6490.27 99.29 o -2 19 1 881.03 861.10 64.59 o 0 19 1 1457.95 1729.39 80.56 o 2 19 1 4477.57 4788.96 107.83 o 4 19 1 300.06 356.44 62.03 o 6 19 1 2870.94 2971.10 87.82 o 8 19 1 1583.37 1668.80 102.19 o 10 19 1 96.06 62.85 85.03 o 12 19 1 3215.97 3260.96 166.38 o 14 19 1 626.86 746.24 96.01 o 16 19 1 83.84 162.02 100.57 o 18 19 1 1047.34 1180.83 108.89 o -17 20 1 342.78 331.81 75.00 o -15 20 1 355.51 314.62 73.98 o -13 20 1 78.59 34.78 67.65 o -11 20 1 445.65 401.07 67.93 o -9 20 1 105.68 148.61 61.58 o -7 20 1 225.59 262.06 62.04 o -5 20 1 961.66 998.31 83.99 o -3 20 1 360.93 334.82 61.69 o -1 20 1 150.61 200.37 62.73 o 1 20 1 29.36 74.50 67.34 o 3 20 1 43.30 54.08 63.39 o 5 20 1 1541.08 1595.92 75.59 o 7 20 1 5.11 8.86 68.62 o 9 20 1 1729.88 1675.60 106.21 o 11 20 1 835.26 719.44 97.84 o 13 20 1 300.61 338.50 113.92 o 15 20 1 793.70 837.27 103.77 o 17 20 1 152.85 75.21 90.87 o -16 21 1 1690.54 1865.78 94.33 o -14 21 1 639.99 683.82 78.29 o -12 21 1 182.15 192.79 67.77 o -10 21 1 1200.46 1325.54 112.14 o -8 21 1 224.59 153.83 63.77 o -6 21 1 152.27 212.20 93.69 o -4 21 1 2137.70 2290.79 124.57 o -2 21 1 672.30 616.48 70.81 o 0 21 1 708.96 829.18 72.69 o 2 21 1 2767.97 2810.86 98.79 o 4 21 1 364.16 340.38 73.47 o 6 21 1 919.65 1144.13 77.23 o 8 21 1 2034.98 2249.58 97.30 o 10 21 1 60.21 100.57 94.82 o 12 21 1 444.58 518.30 99.95 o 14 21 1 44.65 123.31 99.40 o 16 21 1 173.37 272.91 94.62 o -15 22 1 71.56 36.45 75.15 o -13 22 1 889.53 1024.94 81.01 o -11 22 1 622.40 708.68 73.97 o -9 22 1 329.83 324.95 66.91 o -7 22 1 2205.58 2520.11 147.54 o -5 22 1 462.43 500.61 103.42 o -3 22 1 757.43 927.42 105.69 o -1 22 1 3257.14 3591.34 98.36 o 1 22 1 437.12 508.23 70.25 o 3 22 1 1719.70 1835.93 93.44 o 5 22 1 2902.16 3012.56 107.82 o 7 22 1 14.19 17.89 83.49 o 9 22 1 1344.99 1585.80 95.61 o 11 22 1 1145.67 1210.64 113.19 o 13 22 1 137.20 121.65 98.44 o 15 22 1 307.38 377.71 105.19 o -14 23 1 0.93 13.88 98.13 o -12 23 1 35.29 43.65 71.76 o -10 23 1 6.92 52.50 105.13 o -8 23 1 31.31 -17.44 105.54 o -6 23 1 89.38 151.61 102.84 o -4 23 1 19.73 45.47 101.86 o -2 23 1 64.40 -26.64 95.79 o 0 23 1 104.95 117.66 78.38 o 2 23 1 898.74 888.35 84.25 o 4 23 1 182.07 202.23 79.16 o 6 23 1 500.44 488.56 88.88 o 8 23 1 673.55 681.15 96.88 o 10 23 1 67.89 79.16 83.26 o 12 23 1 1027.23 1021.56 94.65 o 14 23 1 796.62 824.71 145.78 o -11 24 1 628.10 577.42 118.60 o -9 24 1 44.41 68.99 103.65 o -7 24 1 630.51 797.80 119.44 o -5 24 1 535.09 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