#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220059.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_2220059_Fobs loop_ _publ_author_name 'Zheng, Chang-Zheng' 'Ji, Chang-You' 'Chang, Xiu-Li' 'Zhang, Li-Qin' _publ_section_title ; (5-Bromo-2-hydroxyphenyl)(phenyl)methanone ; _journal_coeditor_code AT2684 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2486 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.166 _cell_angle_gamma 90.000 _cell_length_a 15.9510 _cell_length_b 5.8956 _cell_length_c 12.1260 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file at2684Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 123 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 195.99 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 373.76 411.39 13.39 o 3 0 0 21.67 41.55 6.80 o 4 0 0 11363.99 11435.33 203.48 o 5 0 0 3348.61 3425.64 63.41 o 6 0 0 9818.40 9726.55 174.71 o 7 0 0 9317.19 9288.83 167.90 o 8 0 0 6017.73 6011.94 111.07 o 9 0 0 318.14 387.31 13.47 o 10 0 0 1158.14 1304.47 30.25 o 11 0 0 630.06 653.78 52.97 o 12 0 0 615.80 577.58 52.96 o 13 0 0 1065.97 1060.27 28.44 o 14 0 0 1213.45 1269.44 70.80 o 15 0 0 248.86 295.26 23.44 o 16 0 0 60.78 74.39 12.92 o 17 0 0 91.53 103.91 15.80 o 18 0 0 111.53 157.27 27.16 o 1 1 0 673.49 690.79 19.30 o 2 1 0 10652.76 10122.97 217.37 o 3 1 0 6234.52 6305.75 80.09 o 4 1 0 26048.72 24770.83 353.27 o 5 1 0 3447.66 3383.27 42.99 o 6 1 0 21.36 15.44 2.44 o 7 1 0 217.87 235.68 6.24 o 8 1 0 1610.84 1622.60 81.00 o 9 1 0 3414.83 3322.34 45.41 o 10 1 0 3965.85 3931.58 53.44 o 11 1 0 1754.89 1768.52 27.03 o 12 1 0 980.32 971.35 29.92 o 13 1 0 92.19 106.76 8.92 o 14 1 0 368.20 378.18 18.13 o 15 1 0 684.49 706.47 20.25 o 16 1 0 549.88 568.97 18.97 o 17 1 0 298.19 351.01 24.90 o 18 1 0 73.12 74.87 16.04 o 0 2 0 2626.26 2507.41 120.38 o 1 2 0 6543.21 6163.87 113.38 o 2 2 0 5238.13 5129.77 66.52 o 3 2 0 41.96 58.02 2.93 o 4 2 0 183.57 154.58 4.48 o 5 2 0 2762.51 2713.54 32.40 o 6 2 0 5234.22 5163.51 59.68 o 7 2 0 2828.18 2712.03 32.88 o 8 2 0 2369.55 2358.39 29.31 o 9 2 0 387.65 365.75 7.76 o 10 2 0 47.13 37.57 4.76 o 11 2 0 560.34 561.33 13.68 o 12 2 0 1242.14 1268.53 22.63 o 13 2 0 1232.45 1224.02 43.11 o 14 2 0 690.83 666.14 23.36 o 15 2 0 116.56 128.74 13.24 o 16 2 0 74.82 78.42 28.12 o 17 2 0 45.88 39.87 14.68 o 1 3 0 643.27 640.28 11.30 o 2 3 0 1899.17 1842.23 26.37 o 3 3 0 4712.46 4658.40 70.96 o 4 3 0 2918.75 2909.33 39.69 o 5 3 0 1507.96 1416.30 26.13 o 6 3 0 637.67 617.30 11.80 o 7 3 0 98.03 107.83 6.72 o 8 3 0 298.96 302.18 8.36 o 9 3 0 2486.44 2490.54 35.17 o 10 3 0 3063.72 2898.13 47.14 o 11 3 0 765.25 722.88 17.00 o 12 3 0 50.88 54.17 7.21 o 13 3 0 7.33 3.61 9.07 o 14 3 0 43.29 46.55 10.80 o 15 3 0 281.34 293.45 27.93 o 16 3 0 309.16 354.24 25.58 o 0 4 0 2234.03 2085.48 42.89 o 1 4 0 2695.51 2636.81 43.18 o 2 4 0 1089.81 1093.55 21.51 o 3 4 0 78.44 94.33 6.67 o 4 4 0 199.08 225.35 9.51 o 5 4 0 701.26 731.30 17.02 o 6 4 0 2506.58 2489.21 39.39 o 7 4 0 1762.19 1722.94 26.34 o 8 4 0 111.19 123.42 6.65 o 9 4 0 9.46 0.54 5.93 o 10 4 0 25.44 24.07 6.93 o 11 4 0 67.33 91.59 8.44 o 12 4 0 213.27 235.35 13.15 o 13 4 0 435.75 427.36 14.89 o 14 4 0 395.66 373.20 31.58 o 15 4 0 59.10 80.17 20.96 o 1 5 0 256.96 260.27 14.16 o 2 5 0 574.29 594.63 30.02 o 3 5 0 891.90 892.96 32.41 o 4 5 0 489.11 502.80 14.91 o 5 5 0 26.93 29.92 6.77 o 6 5 0 322.30 305.96 10.92 o 7 5 0 0.04 -1.79 5.76 o 8 5 0 317.19 317.66 11.63 o 9 5 0 63.39 76.51 27.67 o 10 5 0 226.89 218.08 14.39 o 11 5 0 271.76 250.02 21.03 o 12 5 0 36.82 38.00 11.47 o 0 6 0 141.46 184.59 19.45 o 1 6 0 121.67 137.06 12.99 o 2 6 0 94.05 97.14 11.97 o 3 6 0 3.01 4.53 9.67 o 4 6 0 42.00 40.06 10.75 o 5 6 0 93.01 95.11 12.29 o 6 6 0 201.41 199.89 15.47 o 7 6 0 9.78 24.11 10.96 o 8 6 0 390.21 347.77 28.22 o 9 6 0 69.89 43.09 19.79 o 1 7 0 0.74 -10.05 11.82 o -18 1 1 18.70 28.60 11.76 o -17 1 1 46.59 20.20 10.10 o -16 1 1 46.96 58.18 10.23 o -15 1 1 13.77 5.67 8.17 o -14 1 1 16.45 17.66 7.98 o -13 1 1 535.69 578.08 16.76 o -12 1 1 186.31 195.34 8.66 o -11 1 1 13.02 1.48 4.31 o -10 1 1 2.74 4.30 3.85 o -9 1 1 251.52 272.52 7.33 o -8 1 1 1219.14 1247.57 18.74 o -7 1 1 206.31 197.80 5.42 o -6 1 1 533.50 541.66 9.20 o -5 1 1 7027.43 7419.68 94.27 o -4 1 1 11246.50 11300.73 142.20 o -3 1 1 7703.45 7966.76 101.10 o -2 1 1 1443.87 1558.91 20.74 o -1 1 1 5.94 15.37 3.04 o 0 1 1 515.51 541.18 9.54 o 1 1 1 320.82 377.19 13.21 o 2 1 1 361.82 372.18 19.10 o 3 1 1 6.63 5.62 2.55 o 4 1 1 812.46 843.49 28.26 o 5 1 1 2.75 5.78 1.75 o 6 1 1 446.16 510.12 12.26 o 7 1 1 9.13 14.06 2.59 o 8 1 1 677.51 703.50 18.51 o 9 1 1 8.55 12.99 3.48 o 10 1 1 19.20 12.43 4.35 o 11 1 1 46.43 42.36 5.65 o 12 1 1 40.82 33.12 5.84 o 13 1 1 2.78 -0.36 6.04 o 14 1 1 214.70 220.75 10.28 o 15 1 1 67.77 82.17 10.77 o 16 1 1 47.87 34.05 12.39 o 17 1 1 16.93 28.20 12.74 o -17 2 1 147.86 149.99 18.24 o -16 2 1 9.73 6.64 11.07 o -15 2 1 61.84 40.66 15.56 o -14 2 1 148.99 173.87 12.56 o -13 2 1 89.79 105.73 7.10 o -12 2 1 4.48 3.84 4.91 o -11 2 1 67.51 72.83 5.52 o -10 2 1 507.33 531.30 9.83 o -9 2 1 572.80 538.04 9.46 o -8 2 1 61.37 66.37 3.60 o -7 2 1 45.08 53.94 3.25 o -6 2 1 184.03 193.88 4.88 o -5 2 1 256.14 308.03 5.88 o -4 2 1 762.42 723.05 8.77 o -3 2 1 1351.40 1367.62 19.58 o -2 2 1 109.62 100.58 4.34 o -1 2 1 1627.73 1645.82 23.06 o 0 2 1 139.60 158.16 4.71 o 1 2 1 168.29 171.16 4.45 o 2 2 1 683.75 672.74 16.01 o 3 2 1 527.19 487.85 15.50 o 4 2 1 598.40 573.75 21.93 o 5 2 1 834.39 903.64 21.93 o 6 2 1 0.98 -4.12 2.75 o 7 2 1 15.03 13.21 3.02 o 8 2 1 475.53 467.78 9.95 o 9 2 1 1226.17 1238.09 20.14 o 10 2 1 249.87 247.66 12.85 o 11 2 1 18.22 27.99 7.63 o 12 2 1 54.83 67.04 9.68 o 13 2 1 95.22 106.26 12.13 o 14 2 1 104.62 83.94 11.83 o 15 2 1 8.58 37.26 11.11 o 16 2 1 279.17 282.93 17.46 o 17 2 1 22.88 28.42 12.92 o -16 3 1 17.79 1.55 12.06 o -15 3 1 41.75 38.79 11.16 o -14 3 1 4.29 6.90 11.60 o -13 3 1 94.45 105.31 9.30 o -12 3 1 154.09 191.11 9.64 o -11 3 1 84.56 76.79 12.53 o -10 3 1 650.86 638.12 12.98 o -9 3 1 100.87 104.53 5.89 o -8 3 1 384.46 360.49 9.05 o -7 3 1 317.83 279.47 6.71 o -6 3 1 1198.27 1166.88 16.15 o -5 3 1 847.83 840.88 12.46 o -4 3 1 572.05 541.50 9.28 o -3 3 1 393.93 460.04 9.39 o -2 3 1 525.87 497.67 9.73 o -1 3 1 732.26 725.53 12.53 o 0 3 1 3909.32 4039.63 53.81 o 1 3 1 1698.45 1654.02 31.01 o 2 3 1 11.06 24.04 4.97 o 3 3 1 512.93 531.78 12.81 o 4 3 1 534.64 600.37 13.70 o 5 3 1 1676.08 1669.94 24.55 o 6 3 1 361.64 333.08 10.25 o 7 3 1 875.74 870.27 15.10 o 8 3 1 92.54 84.87 5.47 o 9 3 1 5.53 0.17 4.76 o 10 3 1 3.44 5.13 5.31 o 11 3 1 201.64 191.44 9.40 o 12 3 1 481.50 450.79 18.16 o 13 3 1 255.31 226.84 14.30 o 14 3 1 84.98 75.56 11.84 o 15 3 1 4.34 7.14 10.85 o 16 3 1 13.98 -4.72 20.41 o -15 4 1 193.65 180.40 23.13 o -14 4 1 235.54 228.76 39.58 o -13 4 1 56.50 41.99 18.00 o -12 4 1 0.67 -2.70 9.35 o -11 4 1 172.00 178.57 10.28 o -10 4 1 903.98 861.61 16.75 o -9 4 1 108.65 127.23 8.01 o -8 4 1 65.19 85.20 7.44 o -7 4 1 109.01 110.35 6.22 o -6 4 1 164.90 181.62 7.12 o -5 4 1 30.53 31.02 5.86 o -4 4 1 1092.40 1130.41 22.03 o -3 4 1 1715.53 1699.42 30.17 o -2 4 1 1097.84 1066.34 17.80 o -1 4 1 127.67 121.61 5.60 o 0 4 1 18.39 19.70 5.17 o 1 4 1 77.66 74.83 7.90 o 2 4 1 382.76 365.56 11.69 o 3 4 1 1436.25 1487.57 40.05 o 4 4 1 1929.39 1930.75 38.28 o 5 4 1 620.33 608.13 23.74 o 6 4 1 343.85 364.08 10.20 o 7 4 1 629.76 642.28 13.73 o 8 4 1 156.36 160.11 8.95 o 9 4 1 668.17 646.07 16.35 o 10 4 1 81.36 82.80 10.31 o 11 4 1 19.69 24.90 7.38 o 12 4 1 12.27 8.39 7.73 o 13 4 1 40.95 51.34 16.28 o 14 4 1 51.45 59.59 12.40 o -13 5 1 120.96 121.66 14.27 o -12 5 1 412.72 411.14 26.39 o -11 5 1 159.31 178.23 14.06 o -10 5 1 86.45 82.70 11.96 o -9 5 1 0.40 6.98 7.08 o -8 5 1 154.48 166.06 10.19 o -7 5 1 1331.50 1338.68 26.79 o -6 5 1 1053.83 989.54 21.88 o -5 5 1 91.38 101.14 10.75 o -4 5 1 8.61 2.23 15.18 o -3 5 1 6.55 -4.27 10.46 o -2 5 1 80.63 97.73 10.54 o -1 5 1 1048.99 1135.89 29.04 o 0 5 1 586.03 643.14 21.15 o 1 5 1 760.89 771.25 23.67 o 2 5 1 202.66 256.68 14.26 o 3 5 1 679.35 696.07 18.18 o 4 5 1 54.83 54.87 11.68 o 5 5 1 12.22 25.34 8.07 o 6 5 1 301.66 317.62 10.89 o 7 5 1 672.16 654.51 19.99 o 8 5 1 141.76 136.94 9.83 o 9 5 1 8.13 6.20 7.60 o 10 5 1 15.31 31.37 8.89 o 11 5 1 312.63 328.43 22.74 o 12 5 1 86.28 98.41 10.80 o -9 6 1 293.05 298.59 27.06 o -8 6 1 189.90 212.32 17.09 o -7 6 1 18.65 36.77 11.22 o -6 6 1 4.79 -9.90 18.43 o -5 6 1 241.68 286.36 32.15 o -4 6 1 265.64 294.51 16.79 o -3 6 1 514.30 535.98 21.79 o -2 6 1 311.46 336.22 17.23 o -1 6 1 4.20 17.61 11.12 o 0 6 1 9.88 -0.39 10.32 o 1 6 1 17.27 11.94 11.07 o 2 6 1 133.01 159.42 13.66 o 3 6 1 921.81 984.96 28.69 o 4 6 1 273.98 279.20 16.27 o 5 6 1 34.22 27.28 11.98 o 6 6 1 132.28 130.01 15.02 o 7 6 1 124.39 127.73 22.06 o 8 6 1 154.58 173.37 23.23 o 9 6 1 104.69 119.09 20.17 o -1 7 1 161.38 203.69 17.14 o 0 7 1 269.27 281.94 18.15 o -18 0 2 302.96 352.76 32.03 o -17 0 2 48.77 67.81 21.41 o -16 0 2 54.74 80.20 20.14 o -15 0 2 316.94 316.94 24.71 o -14 0 2 888.47 863.59 39.47 o -13 0 2 3478.41 3439.86 103.50 o -12 0 2 907.92 852.53 22.88 o -11 0 2 340.81 352.35 13.22 o -10 0 2 73.59 90.60 15.76 o -9 0 2 706.12 709.47 17.74 o -8 0 2 5288.79 5380.20 98.85 o -7 0 2 1831.59 1943.07 56.33 o -6 0 2 4588.78 4620.91 124.94 o -5 0 2 21264.53 21423.19 561.66 o -4 0 2 8394.07 8360.16 221.04 o -3 0 2 339.37 375.09 12.73 o -2 0 2 840.85 985.87 18.03 o -1 0 2 5866.11 5907.08 156.22 o 0 0 2 8717.82 8557.42 226.10 o 1 0 2 28184.50 23954.52 627.65 o 2 0 2 4016.16 3921.53 70.88 o 3 0 2 1885.98 1893.84 36.06 o 4 0 2 3178.18 3253.23 65.46 o 5 0 2 4046.83 3808.85 308.92 o 6 0 2 5188.65 5019.36 308.34 o 7 0 2 4223.36 4081.25 131.24 o 8 0 2 4672.23 4499.45 85.91 o 9 0 2 1908.57 1893.61 79.00 o 10 0 2 1412.08 1447.30 33.70 o 11 0 2 766.97 749.12 22.15 o 12 0 2 1163.72 1194.71 31.12 o 13 0 2 1515.89 1601.48 55.52 o 14 0 2 570.31 609.97 29.11 o 15 0 2 62.27 92.63 12.60 o 16 0 2 8.05 8.94 11.05 o 17 0 2 4.03 25.04 13.28 o -18 1 2 153.90 146.22 13.27 o -17 1 2 694.85 713.55 24.57 o -16 1 2 534.73 548.78 18.22 o -15 1 2 489.73 478.22 16.56 o -14 1 2 122.68 142.06 12.20 o -13 1 2 17.24 22.71 6.94 o -12 1 2 436.55 407.04 10.54 o -11 1 2 1971.94 2004.65 29.55 o -10 1 2 3015.92 3028.04 41.61 o -9 1 2 5026.46 5031.28 66.02 o -8 1 2 388.61 377.13 7.97 o -7 1 2 1463.06 1508.09 21.41 o -6 1 2 140.74 134.29 4.15 o -5 1 2 518.45 466.87 7.80 o -4 1 2 10079.33 10003.85 121.59 o -3 1 2 38410.66 32406.18 1192.22 o -2 1 2 4476.73 4419.29 56.64 o -1 1 2 4100.35 4219.78 54.16 o 0 1 2 556.85 596.69 7.41 o 1 1 2 4308.63 4503.23 67.92 o 2 1 2 7852.17 7266.70 92.42 o 3 1 2 10681.97 10259.88 114.84 o 4 1 2 12631.89 12430.19 234.38 o 5 1 2 2109.54 1906.85 23.44 o 6 1 2 390.60 463.22 7.81 o 7 1 2 165.03 177.60 4.83 o 8 1 2 2686.04 2686.99 65.99 o 9 1 2 2057.13 1908.30 43.49 o 10 1 2 1930.40 1851.29 34.57 o 11 1 2 1117.52 1115.71 20.26 o 12 1 2 194.17 206.30 9.36 o 13 1 2 1.40 8.67 6.43 o 14 1 2 246.06 228.67 13.47 o 15 1 2 123.90 126.30 10.67 o 16 1 2 712.18 693.64 25.02 o 17 1 2 378.40 419.60 21.62 o -18 2 2 76.68 79.63 14.92 o -17 2 2 140.73 130.29 14.78 o -16 2 2 29.45 26.15 23.94 o -15 2 2 112.82 89.96 14.85 o -14 2 2 1051.08 1019.88 19.59 o -13 2 2 2092.92 2123.30 32.41 o -12 2 2 1404.26 1381.54 19.81 o -11 2 2 1092.74 1099.65 16.35 o -10 2 2 5.63 0.95 3.79 o -9 2 2 19.30 11.51 4.47 o -8 2 2 3224.00 2988.04 36.01 o -7 2 2 15027.00 14593.63 163.93 o -6 2 2 5718.91 5654.05 64.87 o -5 2 2 2030.01 2004.38 21.47 o -4 2 2 30.13 55.18 2.42 o -3 2 2 1216.46 1322.63 18.97 o -2 2 2 3079.12 3025.79 40.17 o -1 2 2 6510.64 6442.78 82.97 o 0 2 2 11353.45 11082.28 141.16 o 1 2 2 2956.78 2888.80 46.67 o 2 2 2 1078.29 1053.64 18.63 o 3 2 2 34.65 52.23 7.37 o 4 2 2 526.50 543.58 8.41 o 5 2 2 638.90 545.06 25.81 o 6 2 2 6896.28 6553.49 130.16 o 7 2 2 4471.36 4471.04 52.75 o 8 2 2 1435.66 1415.23 22.06 o 9 2 2 20.59 26.09 4.24 o 10 2 2 26.05 18.89 7.70 o 11 2 2 206.58 213.58 13.37 o 12 2 2 1762.39 1751.37 63.19 o 13 2 2 782.55 801.78 38.95 o 14 2 2 689.19 693.21 23.44 o 15 2 2 35.98 33.05 11.93 o 16 2 2 140.68 131.07 15.41 o -17 3 2 216.98 216.05 27.19 o -16 3 2 280.66 333.05 31.12 o -15 3 2 269.70 269.99 25.95 o -14 3 2 3.08 11.72 7.40 o -13 3 2 14.31 4.70 8.55 o -12 3 2 16.12 9.76 5.99 o -11 3 2 506.04 466.37 11.72 o -10 3 2 2425.83 2264.81 32.53 o -9 3 2 2362.93 2279.57 29.07 o -8 3 2 559.22 531.15 9.75 o -7 3 2 19.94 25.01 4.40 o -6 3 2 406.79 376.39 7.50 o -5 3 2 1477.18 1423.82 16.49 o -4 3 2 2729.24 2573.37 35.88 o -3 3 2 3104.73 3063.03 41.96 o -2 3 2 6315.57 6369.71 83.28 o -1 3 2 841.30 838.09 14.06 o 0 3 2 665.29 768.50 13.12 o 1 3 2 805.87 775.00 16.02 o 2 3 2 3447.91 3256.62 51.39 o 3 3 2 2179.21 2052.23 34.35 o 4 3 2 2834.47 2717.47 79.19 o 5 3 2 829.17 799.07 15.48 o 6 3 2 364.02 342.09 8.87 o 7 3 2 40.63 41.32 5.55 o 8 3 2 683.93 665.20 15.45 o 9 3 2 764.70 753.66 16.89 o 10 3 2 2198.86 2213.02 37.95 o 11 3 2 404.32 401.53 16.52 o 12 3 2 100.90 116.99 15.92 o 13 3 2 11.76 7.54 9.90 o 14 3 2 29.94 -2.34 10.57 o 15 3 2 157.70 163.72 15.77 o -15 4 2 112.66 97.48 13.76 o -14 4 2 287.27 283.12 23.53 o -13 4 2 436.66 415.90 19.80 o -12 4 2 386.98 356.80 18.08 o -11 4 2 26.91 41.48 7.79 o -10 4 2 185.50 162.17 9.72 o -9 4 2 343.39 297.40 11.99 o -8 4 2 147.96 133.38 8.33 o -7 4 2 534.05 515.88 14.48 o -6 4 2 2142.56 2030.82 29.79 o -5 4 2 251.62 237.05 15.48 o 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