#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:55:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181122 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220188.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_2220188_Fobs loop_ _publ_author_name 'Tian, Yan' 'Cui, Deliang' _publ_section_title ; 6-Bromo-2-naphthol--piperazine (2/1) ; _journal_coeditor_code HB2836 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2334 _journal_volume 64 _journal_year 2008 _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 108.238 _cell_angle_gamma 90.000 _cell_length_a 10.1327 _cell_length_b 16.2494 _cell_length_c 14.3499 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7660 _cod_data_source_file hb2836Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' br6hpz in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.81 _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 0 224.83 392.27 8.42 o 4 0 0 243.66 279.75 10.20 o 6 0 0 6193.21 5900.84 88.12 o 8 0 0 0.43 -7.67 25.95 o 10 0 0 113.71 122.81 29.24 o 12 0 0 331.65 404.90 42.47 o 1 1 0 402.04 400.65 6.15 o 2 1 0 27282.17 27670.54 268.09 o 3 1 0 0.95 -0.87 2.60 o 4 1 0 13708.91 13496.81 115.48 o 5 1 0 112.89 109.43 5.24 o 6 1 0 2062.72 2144.87 26.18 o 7 1 0 258.33 266.53 9.96 o 8 1 0 1882.46 1785.21 41.11 o 9 1 0 8.72 24.86 19.27 o 10 1 0 79.97 114.55 20.66 o 11 1 0 4.52 32.37 22.39 o 12 1 0 2.20 6.64 32.93 o 0 2 0 589.97 626.87 20.40 o 1 2 0 1123.90 1098.58 28.15 o 2 2 0 195.25 152.07 3.97 o 3 2 0 90.26 95.35 3.29 o 4 2 0 18002.72 18361.50 140.08 o 5 2 0 37.18 35.70 4.03 o 6 2 0 984.32 935.24 13.22 o 7 2 0 60.52 58.34 6.31 o 8 2 0 66.07 63.51 12.18 o 9 2 0 68.58 51.54 19.02 o 10 2 0 276.58 259.92 26.39 o 11 2 0 10.24 24.08 27.91 o 12 2 0 4.98 2.65 26.08 o 1 3 0 334.40 380.76 12.34 o 2 3 0 18459.42 20125.04 212.89 o 3 3 0 926.48 841.68 13.39 o 4 3 0 944.01 962.34 12.07 o 5 3 0 892.03 886.14 19.61 o 6 3 0 139.80 188.26 9.49 o 7 3 0 244.63 274.65 11.08 o 8 3 0 8.43 0.51 13.37 o 9 3 0 45.06 91.18 39.56 o 10 3 0 12.84 3.72 23.00 o 11 3 0 6.30 15.12 26.74 o 12 3 0 21.02 -18.74 25.29 o 0 4 0 37124.18 38011.97 875.26 o 1 4 0 9691.83 9893.33 165.60 o 2 4 0 1568.78 1473.54 21.23 o 3 4 0 714.66 599.52 11.19 o 4 4 0 140.73 167.73 5.43 o 5 4 0 240.68 278.11 9.62 o 6 4 0 103.01 126.11 8.15 o 7 4 0 1377.41 1400.15 24.93 o 8 4 0 574.64 628.89 21.19 o 9 4 0 13.45 33.24 20.42 o 10 4 0 6.83 9.19 23.23 o 11 4 0 8.44 -3.75 25.90 o 12 4 0 2.98 -27.21 27.21 o 1 5 0 34029.01 34057.32 504.78 o 2 5 0 3013.75 3039.44 40.30 o 3 5 0 77.54 65.63 6.98 o 4 5 0 4542.80 4726.19 46.06 o 5 5 0 7161.80 7258.89 65.25 o 6 5 0 41.39 33.33 10.42 o 7 5 0 336.00 383.92 16.24 o 8 5 0 61.34 53.40 15.89 o 9 5 0 153.86 135.78 21.88 o 10 5 0 110.39 138.19 24.25 o 11 5 0 110.48 88.34 26.72 o 12 5 0 4.24 46.19 53.53 o 0 6 0 2252.38 2486.41 70.99 o 1 6 0 5510.56 5602.70 100.61 o 2 6 0 1312.88 1511.21 39.41 o 3 6 0 16809.38 16627.99 163.28 o 4 6 0 6523.13 6505.22 67.27 o 5 6 0 7.15 13.37 5.56 o 6 6 0 1857.39 1754.44 24.75 o 7 6 0 1414.30 1340.62 39.12 o 8 6 0 7.01 10.71 14.21 o 9 6 0 719.53 753.60 29.48 o 10 6 0 222.69 196.89 25.37 o 11 6 0 0.77 79.81 54.51 o 1 7 0 12298.37 11901.61 167.18 o 2 7 0 3555.74 3625.60 43.70 o 3 7 0 2336.88 2533.66 32.66 o 4 7 0 276.89 277.23 9.23 o 5 7 0 3960.18 3882.86 50.98 o 6 7 0 212.63 226.44 13.89 o 7 7 0 1053.24 1178.00 28.01 o 8 7 0 8.66 11.95 14.47 o 9 7 0 25.43 -17.37 21.14 o 10 7 0 13.46 64.79 44.23 o 11 7 0 36.27 23.34 54.67 o 0 8 0 418.49 400.52 19.00 o 1 8 0 92.19 122.73 10.21 o 2 8 0 85.87 95.70 8.68 o 3 8 0 18305.90 18984.97 205.67 o 4 8 0 301.01 268.94 10.42 o 5 8 0 77.30 98.99 9.10 o 6 8 0 12.98 6.39 13.17 o 7 8 0 212.72 199.35 20.10 o 8 8 0 304.08 286.48 27.71 o 9 8 0 198.78 155.21 49.12 o 10 8 0 4.77 35.58 51.41 o 11 8 0 101.90 72.63 58.10 o 1 9 0 59.25 72.92 11.99 o 2 9 0 1447.18 1507.58 24.03 o 3 9 0 5.39 14.34 7.72 o 4 9 0 174.30 176.58 9.59 o 5 9 0 70.11 69.01 11.47 o 6 9 0 193.00 201.66 22.37 o 7 9 0 12.41 4.73 18.62 o 8 9 0 107.49 110.61 27.45 o 9 9 0 22.30 57.12 43.58 o 10 9 0 14.78 55.33 47.98 o 11 9 0 11.46 4.90 59.57 o 0 10 0 1435.22 1488.74 67.57 o 1 10 0 8.48 4.73 12.60 o 2 10 0 2544.20 2562.50 43.39 o 3 10 0 1459.82 1523.05 30.02 o 4 10 0 1.09 5.15 13.68 o 5 10 0 94.87 110.88 18.94 o 6 10 0 35.67 30.54 17.58 o 7 10 0 0.41 6.39 21.57 o 8 10 0 33.99 25.52 26.63 o 9 10 0 48.73 23.84 34.19 o 10 10 0 7.87 -43.41 53.86 o 1 11 0 4049.69 3867.68 56.62 o 2 11 0 1261.55 1270.73 42.62 o 3 11 0 1749.60 1712.32 46.54 o 4 11 0 15.69 24.83 15.11 o 5 11 0 211.50 207.80 18.15 o 6 11 0 49.99 31.59 19.15 o 7 11 0 204.76 215.73 28.23 o 8 11 0 108.90 78.87 31.01 o 9 11 0 34.57 28.92 28.86 o 10 11 0 0.06 -24.15 55.98 o 0 12 0 239.77 270.47 23.48 o 1 12 0 1706.21 1810.29 66.79 o 2 12 0 163.20 197.46 19.99 o 3 12 0 2305.76 2257.67 48.40 o 4 12 0 1551.09 1528.84 41.19 o 5 12 0 99.75 110.02 18.09 o 6 12 0 290.50 301.45 29.58 o 7 12 0 307.68 202.02 32.41 o 8 12 0 86.54 113.69 33.54 o 9 12 0 9.80 22.12 50.43 o 10 12 0 22.21 30.68 60.71 o 1 13 0 1034.76 1095.80 68.71 o 2 13 0 1695.43 1783.54 43.79 o 3 13 0 89.19 83.43 21.24 o 4 13 0 1233.68 1171.40 43.08 o 5 13 0 228.36 198.33 21.42 o 6 13 0 25.00 -4.24 43.08 o 7 13 0 60.46 52.17 29.87 o 8 13 0 84.58 112.25 34.76 o 9 13 0 108.34 31.25 37.13 o 0 14 0 1857.40 1732.73 78.01 o 1 14 0 981.74 1006.84 45.04 o 2 14 0 202.02 170.50 22.55 o 3 14 0 670.78 636.68 29.66 o 4 14 0 64.03 84.44 20.71 o 5 14 0 218.54 193.72 30.69 o 6 14 0 100.19 86.46 26.06 o 7 14 0 19.89 -29.52 30.57 o 8 14 0 0.02 -9.79 35.20 o 9 14 0 27.81 -17.06 38.53 o 1 15 0 1.23 -20.24 28.41 o 2 15 0 34.44 0.07 28.73 o 3 15 0 3.42 22.99 27.71 o 4 15 0 16.68 31.49 20.96 o 5 15 0 205.04 182.12 23.77 o 6 15 0 25.51 29.31 30.99 o 7 15 0 0.52 3.73 34.85 o 8 15 0 8.21 -39.25 39.25 o 0 16 0 389.90 377.16 51.90 o 1 16 0 33.47 -5.83 28.93 o 2 16 0 10.48 30.77 31.53 o 3 16 0 13.22 64.79 32.37 o 4 16 0 246.63 260.49 30.51 o 5 16 0 47.85 40.73 24.39 o 6 16 0 18.45 -4.22 28.19 o 7 16 0 24.45 -35.91 36.25 o 8 16 0 1.36 -22.08 39.87 o 1 17 0 46.58 -12.50 33.65 o 2 17 0 195.74 197.62 39.46 o 3 17 0 5.04 23.97 39.09 o 4 17 0 113.01 99.87 28.70 o 5 17 0 34.20 16.26 28.66 o 6 17 0 1.55 -34.84 39.35 o 7 17 0 4.15 -10.99 37.78 o 0 18 0 767.97 876.08 75.73 o 1 18 0 1.30 -12.00 44.07 o 2 18 0 112.26 62.27 37.70 o 3 18 0 15.97 1.48 42.84 o 4 18 0 52.91 49.63 30.13 o 5 18 0 163.80 201.86 43.88 o 6 18 0 1.58 -11.86 39.71 o 1 19 0 0.19 -36.74 36.74 o 2 19 0 75.36 115.93 44.05 o 3 19 0 1.12 -18.03 40.80 o 4 19 0 147.05 149.26 34.84 o 5 19 0 22.19 40.73 43.64 o 0 20 0 102.20 217.88 61.85 o 1 20 0 1.13 -43.02 43.02 o 2 20 0 0.66 -41.52 41.52 o 3 20 0 0.23 9.74 32.85 o 4 20 0 38.55 1.98 34.81 o 1 21 0 9.14 14.79 45.34 o -11 0 1 34.50 68.12 33.75 o -9 0 1 1.65 -32.48 32.48 o -7 0 1 592.47 547.12 22.84 o -5 0 1 66.23 76.61 7.78 o -3 0 1 629.51 665.53 12.19 o 1 0 1 259.54 176.34 6.04 o 3 0 1 44.59 42.68 4.77 o 5 0 1 3869.00 4049.03 53.39 o 7 0 1 407.40 463.28 18.52 o 9 0 1 1.21 -24.00 24.00 o 11 0 1 122.31 91.00 36.09 o -12 1 1 15.15 -10.48 35.41 o -11 1 1 8.81 37.11 22.66 o -10 1 1 112.68 127.02 23.21 o -9 1 1 152.71 163.35 26.18 o -8 1 1 80.96 95.85 10.68 o -7 1 1 160.00 151.70 11.27 o -6 1 1 110.90 107.11 6.50 o -5 1 1 236.96 243.36 6.50 o -4 1 1 10385.01 10641.36 86.71 o -3 1 1 138.70 184.12 6.32 o -2 1 1 13925.19 14842.66 134.47 o -1 1 1 815.92 742.84 12.95 o 0 1 1 916.13 1012.67 11.74 o 1 1 1 14.25 6.55 2.38 o 2 1 1 40384.11 41401.84 377.19 o 3 1 1 21.18 12.05 2.44 o 4 1 1 642.03 624.20 8.22 o 5 1 1 238.57 239.33 5.80 o 6 1 1 459.18 492.02 9.49 o 7 1 1 29.68 55.05 9.02 o 8 1 1 684.72 694.89 26.25 o 9 1 1 42.29 80.18 19.59 o 10 1 1 2.13 -15.81 19.33 o 11 1 1 30.67 48.89 24.55 o 12 1 1 13.39 -4.29 28.12 o -12 2 1 116.48 63.21 26.14 o -11 2 1 5.14 23.99 25.92 o -10 2 1 43.75 -1.06 22.27 o -9 2 1 104.12 157.75 20.37 o -8 2 1 121.64 149.81 10.23 o -7 2 1 1277.97 1298.63 21.95 o -6 2 1 8230.00 8019.93 76.58 o -5 2 1 572.30 546.31 11.58 o -4 2 1 12274.12 12439.60 114.08 o -3 2 1 459.47 460.41 8.31 o -2 2 1 279.63 364.79 7.92 o -1 2 1 2718.66 2656.15 29.92 o 0 2 1 3594.94 3599.14 44.67 o 1 2 1 1522.90 1477.55 22.84 o 2 2 1 60.68 71.38 4.62 o 3 2 1 7139.08 7104.48 66.09 o 4 2 1 10996.72 11807.07 101.87 o 5 2 1 242.08 278.80 6.45 o 6 2 1 4311.77 4230.15 39.73 o 7 2 1 125.57 149.18 7.73 o 8 2 1 124.03 169.67 20.26 o 9 2 1 93.26 121.43 18.64 o 10 2 1 295.70 316.10 24.61 o 11 2 1 0.97 -7.47 22.89 o 12 2 1 24.09 42.86 28.31 o -12 3 1 10.95 -10.56 28.31 o -11 3 1 40.77 37.82 24.30 o -10 3 1 69.78 99.28 22.14 o -9 3 1 17.80 22.34 17.62 o -8 3 1 1603.72 1532.95 25.62 o -7 3 1 236.65 232.63 8.60 o -6 3 1 704.38 690.54 11.77 o -5 3 1 3530.09 3516.23 33.57 o -4 3 1 4320.72 4100.99 35.46 o -3 3 1 348.37 332.20 6.88 o -2 3 1 110862.72 109675.95 1710.58 o -1 3 1 6806.15 6890.98 97.47 o 0 3 1 31850.63 33325.49 533.10 o 1 3 1 10698.06 10565.89 145.98 o 2 3 1 9137.81 9033.26 89.61 o 3 3 1 3275.77 3502.37 30.12 o 4 3 1 6971.94 6613.44 67.92 o 5 3 1 2181.39 2055.78 23.88 o 6 3 1 493.60 471.63 12.04 o 7 3 1 741.39 799.04 19.30 o 8 3 1 1052.65 1060.23 34.16 o 9 3 1 35.63 7.12 25.45 o 10 3 1 378.50 391.58 25.01 o 11 3 1 19.88 30.42 24.23 o 12 3 1 108.87 88.33 39.13 o -12 4 1 2.86 -29.26 29.26 o -11 4 1 30.91 51.87 50.21 o -10 4 1 300.27 330.07 34.18 o -9 4 1 190.67 190.83 17.86 o -8 4 1 0.73 11.90 13.15 o -7 4 1 86.89 78.50 10.40 o -6 4 1 1377.97 1297.35 18.51 o -5 4 1 1823.94 1856.85 18.85 o -4 4 1 1205.33 1228.46 13.13 o -3 4 1 12252.91 12094.62 120.29 o -2 4 1 25512.43 26897.67 261.00 o -1 4 1 730.83 770.75 18.53 o 0 4 1 47924.18 48298.18 654.69 o 1 4 1 22132.73 23209.55 316.97 o 2 4 1 7894.42 8022.43 97.62 o 3 4 1 10124.24 10239.17 87.98 o 4 4 1 2609.06 2561.44 25.32 o 5 4 1 2878.31 2956.33 32.11 o 6 4 1 799.52 704.58 15.45 o 7 4 1 440.06 519.77 17.09 o 8 4 1 20.86 17.28 18.59 o 9 4 1 204.21 226.62 23.37 o 10 4 1 122.85 136.17 23.89 o 11 4 1 0.80 -21.75 26.10 o 12 4 1 69.75 100.82 42.31 o -12 5 1 28.83 -27.74 55.82 o -11 5 1 64.31 83.05 25.84 o -10 5 1 10.93 15.67 27.04 o -9 5 1 0.06 25.96 16.13 o -8 5 1 439.22 398.26 18.06 o -7 5 1 483.16 501.67 15.13 o -6 5 1 919.21 871.30 17.63 o -5 5 1 1796.84 1764.99 19.97 o -4 5 1 808.52 823.03 12.63 o -3 5 1 209.27 177.47 6.69 o -2 5 1 3547.74 3556.36 46.71 o -1 5 1 65.08 58.18 5.63 o 0 5 1 3365.53 3471.12 52.69 o 1 5 1 19353.42 19656.21 324.63 o 2 5 1 5078.48 5324.96 67.19 o 3 5 1 1198.45 1394.50 20.96 o 4 5 1 7.11 7.77 4.34 o 5 5 1 1555.48 1505.05 17.98 o 6 5 1 691.51 694.24 15.64 o 7 5 1 145.33 137.71 18.77 o 8 5 1 550.76 536.14 24.67 o 9 5 1 100.16 30.90 32.36 o 10 5 1 17.45 -3.33 24.37 o 11 5 1 3.04 -23.89 23.89 o -12 6 1 3.02 17.95 58.59 o -11 6 1 0.38 27.26 51.57 o -10 6 1 13.08 -39.01 39.01 o -9 6 1 0.72 -0.28 16.27 o -8 6 1 70.34 86.82 14.68 o -7 6 1 3.39 -5.52 10.35 o -6 6 1 7.12 9.97 8.23 o -5 6 1 12.48 11.56 6.41 o -4 6 1 1802.03 1825.67 23.45 o -3 6 1 40.69 48.60 6.26 o -2 6 1 2616.18 3184.64 43.46 o -1 6 1 860.03 994.49 18.28 o 0 6 1 1404.78 1398.03 23.32 o 1 6 1 918.88 920.49 23.58 o 2 6 1 1837.17 1984.64 29.72 o 3 6 1 1603.51 1831.60 28.44 o 4 6 1 2.05 20.57 4.64 o 5 6 1 8.27 9.97 5.84 o 6 6 1 14.87 4.12 8.74 o 7 6 1 82.70 75.79 11.98 o 8 6 1 4.43 -15.66 17.62 o 9 6 1 1.01 -1.56 20.51 o 10 6 1 19.24 -4.30 23.14 o 11 6 1 26.27 1.27 27.03 o -11 7 1 0.53 80.79 54.84 o -10 7 1 46.21 61.04 49.45 o -9 7 1 45.02 45.16 25.58 o -8 7 1 8.35 13.36 14.48 o -7 7 1 345.14 345.15 14.17 o -6 7 1 14.90 22.65 9.01 o -5 7 1 722.34 731.33 18.85 o -4 7 1 46.57 26.38 6.13 o -3 7 1 389.97 386.13 11.31 o -2 7 1 1845.56 2012.18 31.00 o -1 7 1 428.88 374.40 11.91 o 0 7 1 420.03 418.57 16.84 o 1 7 1 1709.85 1645.51 26.95 o 2 7 1 304.42 321.61 11.58 o 3 7 1 86.06 91.90 11.00 o 4 7 1 17.24 11.29 5.06 o 5 7 1 844.29 865.34 13.84 o 6 7 1 236.28 245.41 15.16 o 7 7 1 114.14 147.42 15.87 o 8 7 1 148.54 127.65 32.23 o 9 7 1 40.99 50.44 29.16 o 10 7 1 4.61 -17.22 31.21 o 11 7 1 2.71 55.00 56.96 o -11 8 1 7.47 -48.31 48.31 o -10 8 1 11.18 81.11 46.19 o -9 8 1 110.30 166.91 29.31 o -8 8 1 2.03 -4.58 22.88 o -7 8 1 504.67 494.69 35.78 o -6 8 1 23.34 41.54 12.96 o -5 8 1 112.25 122.22 10.85 o -4 8 1 613.73 637.29 14.13 o -3 8 1 15195.84 15243.84 151.49 o -2 8 1 614.93 630.02 16.61 o -1 8 1 3993.74 3648.61 51.13 o 0 8 1 900.10 882.67 17.00 o 1 8 1 8370.32 8604.61 97.23 o 2 8 1 4425.89 4514.64 61.04 o 3 8 1 2272.35 2145.65 34.31 o 4 8 1 46.87 49.97 6.52 o 5 8 1 869.76 922.63 16.76 o 6 8 1 35.91 36.86 10.90 o 7 8 1 262.68 290.43 18.08 o 8 8 1 194.53 162.73 22.24 o 9 8 1 471.85 461.87 56.47 o 10 8 1 22.36 29.70 52.06 o 11 8 1 3.20 58.59 59.57 o -11 9 1 175.79 126.97 60.88 o -10 9 1 0.08 -15.18 52.23 o -9 9 1 53.03 22.01 27.39 o -8 9 1 2.95 -23.30 23.30 o -7 9 1 779.38 836.78 41.17 o -6 9 1 168.27 173.05 15.83 o -5 9 1 3371.94 3245.98 45.22 o -4 9 1 787.53 806.14 22.78 o -3 9 1 17.66 25.92 7.81 o -2 9 1 22.02 26.35 13.95 o -1 9 1 15345.27 15721.35 172.40 o 0 9 1 12.46 22.81 7.89 o 1 9 1 10148.11 9882.67 111.56 o 2 9 1 252.32 227.89 11.31 o 3 9 1 317.27 318.86 10.45 o 4 9 1 111.05 119.05 8.51 o 5 9 1 3824.17 3774.90 41.52 o 6 9 1 27.14 16.65 14.48 o 7 9 1 196.22 275.01 28.47 o 8 9 1 0.09 -20.33 23.96 o 9 9 1 154.23 114.90 45.86 o 10 9 1 11.40 51.41 47.66 o 11 9 1 101.00 102.49 55.49 o -11 10 1 12.36 -59.57 59.57 o -10 10 1 0.12 -32.48 54.35 o -9 10 1 440.06 498.68 37.62 o -8 10 1 59.20 87.79 26.92 o -7 10 1 338.29 248.00 22.68 o -6 10 1 14.03 -2.64 15.68 o -5 10 1 73.60 87.22 14.67 o -4 10 1 15.18 -5.39 12.86 o -3 10 1 6024.98 5778.48 90.76 o -2 10 1 482.98 449.46 16.49 o -1 10 1 1338.35 1279.32 25.00 o 0 10 1 578.62 558.23 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