#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/94/2219482.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_2219482_Fobs loop_ _publ_author_name 'Yang, Feng-Ke' 'Ding, Yi-Ning' 'Cheng, Wei' 'Xu, Ke' _publ_section_title ; (5-Bromo-2-hydroxyphenyl)(phenyl)methanone ; _journal_coeditor_code AT2622 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1873 _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 106.151 _cell_angle_gamma 90.000 _cell_length_a 15.9384 _cell_length_b 5.8929 _cell_length_c 12.1112 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7816 _[local]_cod_data_source_file at2622Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 193.77 _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 1 0 0 5191.41 2640.01 97.58 o 2 0 0 374.62 395.11 10.86 o 3 0 0 21.25 27.19 2.88 o 4 0 0 11096.45 10529.98 268.42 o 5 0 0 3273.01 3328.49 86.06 o 6 0 0 9326.47 9137.67 233.54 o 7 0 0 8949.39 8970.99 229.71 o 8 0 0 5591.49 5768.87 149.08 o 9 0 0 287.17 370.79 13.12 o 10 0 0 1019.90 1163.24 32.95 o 11 0 0 578.16 585.78 27.83 o 12 0 0 513.81 499.08 25.91 o 13 0 0 872.93 836.92 38.07 o 14 0 0 1000.75 964.89 43.51 o 15 0 0 196.23 184.92 17.28 o 16 0 0 39.07 31.35 11.20 o 17 0 0 57.80 62.71 14.08 o 18 0 0 78.12 67.82 14.40 o 19 0 0 400.02 436.38 28.47 o 1 1 0 663.74 684.00 11.59 o 2 1 0 10565.45 9883.33 159.79 o 3 1 0 6172.13 6126.54 99.35 o 4 1 0 25401.74 21921.20 353.58 o 5 1 0 3383.52 3275.98 60.24 o 6 1 0 18.36 12.99 2.14 o 7 1 0 215.46 219.04 6.15 o 8 1 0 1468.31 1447.26 28.34 o 9 1 0 3160.95 3095.53 66.69 o 10 1 0 3548.26 3583.46 77.23 o 11 1 0 1508.31 1568.17 44.45 o 12 1 0 802.80 821.68 32.31 o 13 1 0 74.32 76.31 7.92 o 14 1 0 288.58 289.82 14.14 o 15 1 0 518.16 509.00 20.02 o 16 1 0 416.89 350.27 16.51 o 17 1 0 223.97 242.80 14.81 o 18 1 0 47.97 69.94 10.24 o 0 2 0 2544.10 2714.87 71.34 o 1 2 0 6382.19 6475.46 105.27 o 2 2 0 5083.11 5189.05 84.67 o 3 2 0 38.74 55.97 4.83 o 4 2 0 177.92 159.78 4.23 o 5 2 0 2631.69 2665.92 44.42 o 6 2 0 4894.82 5073.43 83.39 o 7 2 0 2595.29 2614.00 49.33 o 8 2 0 2147.81 2196.11 42.04 o 9 2 0 359.66 308.05 16.58 o 10 2 0 41.93 41.12 3.91 o 11 2 0 455.19 485.71 14.14 o 12 2 0 1057.67 1072.83 32.91 o 13 2 0 1053.52 1079.14 36.95 o 14 2 0 546.69 534.01 42.39 o 15 2 0 88.40 95.10 9.84 o 16 2 0 47.68 47.64 8.88 o 17 2 0 34.02 39.80 9.45 o 18 2 0 57.30 67.44 11.52 o 1 3 0 609.20 636.91 10.71 o 2 3 0 1771.90 1814.43 30.75 o 3 3 0 4429.09 4579.96 75.44 o 4 3 0 2752.75 2862.80 47.99 o 5 3 0 1396.60 1343.70 23.71 o 6 3 0 573.79 576.65 11.62 o 7 3 0 85.38 90.50 4.12 o 8 3 0 269.49 260.03 7.15 o 9 3 0 2114.70 2143.85 41.73 o 10 3 0 2618.88 2620.69 50.69 o 11 3 0 648.62 613.94 14.94 o 12 3 0 37.67 46.48 7.56 o 13 3 0 4.17 5.60 6.11 o 14 3 0 32.97 31.09 7.80 o 15 3 0 201.53 229.35 20.32 o 16 3 0 216.53 214.87 14.56 o 17 3 0 140.91 167.42 13.67 o 0 4 0 2067.31 2002.73 44.30 o 1 4 0 2456.58 2491.19 42.14 o 2 4 0 964.08 1020.12 18.60 o 3 4 0 72.51 79.15 4.19 o 4 4 0 171.03 187.56 5.88 o 5 4 0 606.86 597.41 12.85 o 6 4 0 2199.09 2200.56 38.12 o 7 4 0 1512.41 1531.00 27.53 o 8 4 0 99.93 99.26 6.16 o 9 4 0 9.04 9.06 3.30 o 10 4 0 17.93 20.52 4.49 o 11 4 0 48.09 44.42 6.14 o 12 4 0 159.71 176.37 11.59 o 13 4 0 330.22 338.80 23.35 o 14 4 0 298.77 284.73 21.75 o 15 4 0 47.21 42.55 13.12 o 16 4 0 3.56 -1.60 12.48 o 1 5 0 213.19 216.80 11.65 o 2 5 0 492.27 483.63 22.07 o 3 5 0 770.53 762.17 37.91 o 4 5 0 419.12 390.03 15.84 o 5 5 0 25.19 27.81 7.52 o 6 5 0 267.64 259.30 10.31 o 7 5 0 0.03 -0.68 4.37 o 8 5 0 255.72 252.29 10.63 o 9 5 0 54.03 63.13 8.64 o 10 5 0 177.38 186.61 16.00 o 11 5 0 213.89 225.58 11.06 o 12 5 0 27.67 30.99 16.32 o 13 5 0 5.35 6.72 6.40 o 0 6 0 109.67 103.98 13.44 o 1 6 0 101.00 89.92 28.15 o 2 6 0 77.89 46.66 8.03 o 3 6 0 2.59 -2.08 6.33 o 4 6 0 31.29 37.96 8.11 o 5 6 0 71.86 62.07 9.04 o 6 6 0 147.49 152.54 23.19 o 7 6 0 10.74 10.50 15.68 o 8 6 0 293.53 280.50 15.48 o 9 6 0 48.83 39.67 12.80 o 10 6 0 1.83 -6.40 11.20 o 11 6 0 0.06 3.20 11.52 o 1 7 0 1.29 -2.88 7.24 o 2 7 0 5.62 2.20 7.12 o 3 7 0 23.60 11.95 8.22 o 4 7 0 95.80 96.45 11.11 o 5 7 0 15.47 15.93 8.81 o 6 7 0 18.86 20.80 12.48 o 7 7 0 0.07 0.96 11.52 o -19 1 1 14.09 15.04 13.12 o -18 1 1 12.61 1.17 8.03 o -17 1 1 34.05 37.88 8.92 o -16 1 1 42.58 34.65 8.25 o -15 1 1 10.97 11.84 6.56 o -14 1 1 14.77 13.76 6.33 o -13 1 1 441.36 419.17 16.63 o -12 1 1 159.45 143.63 12.32 o -11 1 1 11.96 10.96 4.29 o -10 1 1 2.03 4.08 2.80 o -9 1 1 232.24 247.55 7.15 o -8 1 1 1097.32 1164.11 27.77 o -7 1 1 195.59 190.49 5.65 o -6 1 1 488.22 510.32 15.62 o -5 1 1 6765.79 7003.92 113.73 o -4 1 1 10940.68 10703.77 173.24 o -3 1 1 7560.17 7656.50 124.07 o -2 1 1 1440.56 1553.46 25.70 o -1 1 1 8.24 16.74 0.97 o 0 1 1 503.06 525.64 10.25 o 1 1 1 320.75 359.40 6.50 o 2 1 1 351.11 359.70 6.58 o 3 1 1 8.58 15.69 1.65 o 4 1 1 800.25 841.21 19.05 o 5 1 1 1.99 0.58 1.83 o 6 1 1 410.68 477.77 12.48 o 7 1 1 13.18 15.30 2.76 o 8 1 1 605.20 613.52 15.56 o 9 1 1 12.24 19.29 3.54 o 10 1 1 16.73 9.02 3.58 o 11 1 1 43.17 54.22 11.20 o 12 1 1 34.57 29.77 6.10 o 13 1 1 3.40 5.74 5.97 o 14 1 1 166.81 171.63 18.40 o 15 1 1 48.68 61.52 9.27 o 16 1 1 35.14 28.21 8.25 o 17 1 1 9.58 -0.59 7.23 o 18 1 1 33.74 37.93 8.93 o -18 2 1 3.96 13.61 8.60 o -17 2 1 99.67 97.65 10.96 o -16 2 1 8.50 7.40 7.23 o -15 2 1 47.98 52.65 8.25 o -14 2 1 119.10 102.50 14.72 o -13 2 1 73.31 80.27 8.33 o -12 2 1 2.61 -2.04 4.70 o -11 2 1 52.63 50.72 5.54 o -10 2 1 441.80 459.90 11.44 o -9 2 1 523.28 476.20 19.34 o -8 2 1 55.55 52.23 3.72 o -7 2 1 43.60 51.36 3.50 o -6 2 1 168.93 186.02 5.05 o -5 2 1 248.27 282.77 8.66 o -4 2 1 711.74 713.98 12.88 o -3 2 1 1295.70 1408.34 23.87 o -2 2 1 102.55 102.18 3.50 o -1 2 1 1571.78 1670.15 25.55 o 0 2 1 134.69 143.28 3.46 o 1 2 1 160.67 153.84 3.66 o 2 2 1 667.89 650.34 11.65 o 3 2 1 481.79 466.78 8.90 o 4 2 1 575.84 563.56 16.47 o 5 2 1 753.25 853.08 15.47 o 6 2 1 0.12 0.52 2.20 o 7 2 1 12.36 13.40 3.19 o 8 2 1 429.53 429.07 12.19 o 9 2 1 1061.49 1139.30 27.05 o 10 2 1 214.15 200.85 8.64 o 11 2 1 15.10 16.78 4.79 o 12 2 1 37.82 41.78 7.00 o 13 2 1 73.58 68.26 8.20 o 14 2 1 77.28 69.85 12.32 o 15 2 1 4.74 1.09 6.51 o 16 2 1 200.43 207.95 13.52 o 17 2 1 18.00 20.41 8.56 o 18 2 1 11.16 12.48 11.20 o -18 3 1 23.80 38.71 13.76 o -17 3 1 26.59 13.76 9.44 o -16 3 1 11.17 9.91 8.03 o -15 3 1 27.02 27.36 8.48 o -14 3 1 3.10 8.83 6.67 o -13 3 1 75.74 71.61 12.98 o -12 3 1 123.40 142.34 8.45 o -11 3 1 71.33 59.12 5.52 o -10 3 1 565.42 560.90 13.74 o -9 3 1 93.27 84.83 4.76 o -8 3 1 333.23 323.45 8.02 o -7 3 1 272.79 266.26 6.96 o -6 3 1 1081.57 1117.29 20.13 o -5 3 1 784.48 760.21 14.26 o -4 3 1 532.90 518.70 10.30 o -3 3 1 385.74 430.74 9.30 o -2 3 1 495.65 471.42 8.42 o -1 3 1 682.39 688.81 11.55 o 0 3 1 3667.35 4036.73 60.82 o 1 3 1 1567.65 1645.62 28.00 o 2 3 1 12.63 18.23 2.09 o 3 3 1 474.87 497.65 9.91 o 4 3 1 490.13 522.29 10.48 o 5 3 1 1512.00 1537.47 26.80 o 6 3 1 339.36 291.67 7.29 o 7 3 1 778.03 763.41 31.58 o 8 3 1 72.20 66.48 4.46 o 9 3 1 7.23 7.84 4.02 o 10 3 1 1.78 -2.02 4.07 o 11 3 1 165.47 169.40 8.46 o 12 3 1 380.84 365.51 12.78 o 13 3 1 196.30 187.47 11.99 o 14 3 1 54.71 68.89 10.24 o 15 3 1 5.03 4.19 7.68 o 16 3 1 10.53 1.24 8.22 o -16 4 1 49.87 52.47 14.08 o -15 4 1 140.93 162.84 18.24 o -14 4 1 171.94 171.78 19.08 o -13 4 1 37.50 40.21 6.66 o -12 4 1 1.58 -2.03 4.86 o -11 4 1 126.06 132.92 6.98 o -10 4 1 742.31 733.08 20.32 o -9 4 1 95.27 117.00 9.18 o -8 4 1 54.82 56.33 4.24 o -7 4 1 94.97 86.26 7.04 o -6 4 1 152.32 164.10 8.14 o -5 4 1 24.43 22.48 3.07 o -4 4 1 966.14 994.78 18.46 o -3 4 1 1484.50 1560.21 29.89 o -2 4 1 984.08 962.03 17.61 o -1 4 1 119.84 117.76 5.22 o 0 4 1 18.91 22.94 2.73 o 1 4 1 63.13 65.10 3.57 o 2 4 1 339.92 325.56 12.94 o 3 4 1 1283.90 1335.19 26.78 o 4 4 1 1660.54 1708.49 33.60 o 5 4 1 548.01 491.28 28.61 o 6 4 1 302.37 310.83 9.12 o 7 4 1 550.62 543.14 19.55 o 8 4 1 124.26 134.32 6.40 o 9 4 1 558.96 564.13 16.49 o 10 4 1 69.74 74.52 8.48 o 11 4 1 13.33 20.80 7.10 o 12 4 1 7.76 12.97 6.83 o 13 4 1 30.75 38.07 12.16 o 14 4 1 39.21 40.95 13.44 o 15 4 1 86.12 88.62 15.68 o -14 5 1 30.28 58.23 13.44 o -13 5 1 89.63 98.22 16.32 o -12 5 1 302.24 317.36 23.35 o -11 5 1 123.55 140.17 11.18 o -10 5 1 65.08 70.61 16.64 o -9 5 1 0.29 -0.16 6.33 o -8 5 1 110.87 130.89 18.88 o -7 5 1 1037.19 1098.05 34.04 o -6 5 1 883.42 836.39 27.25 o -5 5 1 82.72 87.97 9.92 o -4 5 1 6.79 11.08 6.08 o -3 5 1 5.74 8.80 5.43 o -2 5 1 68.34 68.54 7.47 o -1 5 1 877.92 921.15 23.47 o 0 5 1 486.48 484.46 14.45 o 1 5 1 633.00 616.04 25.82 o 2 5 1 159.83 170.27 8.17 o 3 5 1 551.51 564.51 16.27 o 4 5 1 42.26 42.69 5.36 o 5 5 1 12.55 13.37 4.93 o 6 5 1 240.63 266.51 10.59 o 7 5 1 529.85 510.56 15.73 o 8 5 1 108.60 108.68 7.75 o 9 5 1 5.57 6.40 5.11 o 10 5 1 11.12 23.24 7.33 o 11 5 1 235.97 251.75 26.23 o 12 5 1 64.07 68.42 9.92 o 13 5 1 85.31 52.79 14.40 o 14 5 1 41.39 68.46 14.72 o -10 6 1 82.35 78.06 14.08 o -9 6 1 217.11 239.62 20.48 o -8 6 1 145.79 136.61 16.32 o -7 6 1 14.76 19.61 7.56 o -6 6 1 1.99 0.99 6.65 o -5 6 1 177.40 192.30 12.21 o -4 6 1 193.08 208.70 12.77 o -3 6 1 407.40 419.64 40.15 o -2 6 1 240.43 276.00 24.31 o -1 6 1 3.77 0.91 6.32 o 0 6 1 10.32 7.15 6.60 o 1 6 1 15.77 17.40 7.12 o 2 6 1 111.26 128.82 10.73 o 3 6 1 711.84 701.70 25.22 o 4 6 1 208.34 242.55 18.08 o 5 6 1 22.38 22.19 8.01 o 6 6 1 95.80 99.16 20.32 o 7 6 1 88.34 96.14 10.63 o 8 6 1 116.42 150.27 12.19 o 9 6 1 79.62 89.58 16.00 o 10 6 1 241.68 188.44 19.84 o 11 6 1 106.25 121.57 17.92 o -7 7 1 126.09 127.65 17.28 o -6 7 1 167.05 205.61 14.48 o -5 7 1 66.39 66.17 10.29 o -4 7 1 45.83 35.84 9.14 o -3 7 1 1.02 -0.74 9.92 o -2 7 1 45.75 55.96 9.72 o -1 7 1 118.72 122.47 11.30 o 0 7 1 195.96 202.50 13.68 o 1 7 1 126.19 129.19 15.84 o 2 7 1 12.91 18.83 15.20 o 3 7 1 1.30 1.32 7.68 o 4 7 1 0.65 -4.79 11.04 o 5 7 1 140.57 133.41 17.60 o 6 7 1 177.19 188.76 20.16 o -19 0 2 225.94 249.86 22.39 o -18 0 2 198.92 214.67 20.48 o -17 0 2 32.18 43.83 12.48 o -16 0 2 40.06 44.15 11.52 o -15 0 2 247.70 214.03 17.60 o -14 0 2 699.97 739.02 35.19 o -13 0 2 2903.34 2725.43 104.94 o -12 0 2 790.80 696.15 32.31 o -11 0 2 281.28 272.65 31.51 o -10 0 2 81.48 81.36 6.44 o -9 0 2 620.74 578.83 14.10 o -8 0 2 4898.31 5020.54 106.41 o -7 0 2 1759.79 1689.86 36.81 o -6 0 2 4491.54 4478.27 116.60 o -5 0 2 20681.05 19261.00 493.85 o -4 0 2 8142.20 8277.98 212.95 o -3 0 2 338.47 344.95 10.18 o -2 0 2 821.74 905.38 33.91 o -1 0 2 5880.00 6035.69 216.91 o 0 0 2 8580.22 8493.02 304.57 o 1 0 2 28002.23 22929.59 820.60 o 2 0 2 3956.61 3825.01 138.21 o 3 0 2 1858.20 1770.14 65.26 o 4 0 2 2980.21 3144.53 114.85 o 5 0 2 3980.68 3816.37 139.49 o 6 0 2 5047.25 4817.73 175.96 o 7 0 2 3936.54 3869.48 101.42 o 8 0 2 4242.44 4348.73 113.89 o 9 0 2 1677.74 1745.51 48.31 o 10 0 2 1233.79 1311.37 37.75 o 11 0 2 694.21 693.60 22.71 o 12 0 2 972.39 966.49 42.55 o 13 0 2 1213.98 1276.18 54.39 o 14 0 2 437.55 475.41 27.19 o 15 0 2 39.33 60.79 12.16 o 16 0 2 6.29 19.20 10.88 o 17 0 2 2.89 7.04 10.56 o 18 0 2 178.61 146.53 17.92 o -19 1 2 14.78 21.39 8.88 o -18 1 2 104.05 116.80 20.32 o -17 1 2 514.06 507.56 21.03 o -16 1 2 414.40 420.43 17.98 o -15 1 2 391.91 367.98 30.39 o -14 1 2 100.18 104.09 12.64 o -13 1 2 11.48 9.78 4.73 o -12 1 2 361.28 320.54 11.31 o -11 1 2 1740.47 1698.89 39.03 o -10 1 2 2728.89 2699.57 59.47 o -9 1 2 4543.75 4618.24 85.24 o -8 1 2 358.94 349.02 8.45 o -7 1 2 1348.12 1430.25 27.48 o -6 1 2 132.40 120.86 3.07 o -5 1 2 501.06 432.96 7.39 o -4 1 2 9760.98 9777.84 144.89 o -3 1 2 37546.34 30624.91 827.91 o -2 1 2 4358.25 4461.35 66.44 o -1 1 2 4066.57 4204.41 105.10 o 0 1 2 536.50 581.50 13.38 o 1 1 2 4277.83 4458.92 80.89 o 2 1 2 7606.02 7367.63 205.87 o 3 1 2 10394.82 9885.27 205.80 o 4 1 2 12172.46 12008.68 305.17 o 5 1 2 2007.16 1949.83 42.31 o 6 1 2 352.44 413.98 11.18 o 7 1 2 158.84 153.55 6.39 o 8 1 2 2390.43 2471.99 76.94 o 9 1 2 1856.18 1886.02 51.67 o 10 1 2 1713.61 1748.81 39.83 o 11 1 2 963.34 972.62 70.06 o 12 1 2 165.54 161.16 18.72 o 13 1 2 0.41 -5.54 5.54 o 14 1 2 184.91 180.72 15.84 o 15 1 2 100.86 104.02 20.00 o 16 1 2 526.24 521.84 21.49 o 17 1 2 260.92 308.79 16.84 o 18 1 2 24.18 35.51 13.12 o -19 2 2 76.24 100.78 16.64 o -18 2 2 51.76 55.94 11.84 o -17 2 2 93.70 99.77 10.97 o -16 2 2 21.06 16.80 7.69 o -15 2 2 81.00 81.80 9.61 o -14 2 2 837.78 815.88 22.40 o -13 2 2 1732.65 1748.98 41.24 o -12 2 2 1158.93 1181.26 29.12 o -11 2 2 929.06 910.71 31.04 o -10 2 2 4.08 0.18 2.98 o -9 2 2 18.67 11.26 3.03 o -8 2 2 2942.13 2867.33 48.11 o -7 2 2 13896.66 14005.10 227.13 o -6 2 2 5359.92 5528.93 90.62 o -5 2 2 1927.23 1996.22 33.59 o -4 2 2 31.85 50.06 2.36 o -3 2 2 1173.83 1285.20 22.06 o -2 2 2 2929.01 3021.74 49.89 o -1 2 2 6374.29 6423.06 116.42 o 0 2 2 10980.13 10801.10 194.98 o 1 2 2 2840.73 2828.26 52.05 o 2 2 2 1049.86 1018.76 19.72 o 3 2 2 39.26 62.56 6.82 o 4 2 2 487.71 516.58 11.26 o 5 2 2 601.68 520.76 13.31 o 6 2 2 6301.56 6417.63 135.21 o 7 2 2 4088.29 4170.25 89.06 o 8 2 2 1291.96 1283.63 29.83 o 9 2 2 16.81 8.07 3.78 o 10 2 2 18.85 17.37 4.19 o 11 2 2 171.23 176.42 16.64 o 12 2 2 1381.91 1459.85 51.51 o 13 2 2 639.03 607.46 22.16 o 14 2 2 550.69 608.39 22.83 o 15 2 2 28.92 39.37 19.20 o 16 2 2 91.39 80.29 10.75 o 17 2 2 19.20 18.64 8.84 o -18 3 2 91.57 100.76 11.96 o -17 3 2 157.36 142.70 12.66 o -16 3 2 217.17 252.78 15.27 o -15 3 2 203.81 219.17 11.13 o -14 3 2 3.03 2.38 5.59 o 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