#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181048 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/28/2212894.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_2212894_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; 5'-Bromo-2'-hydroxyacetophenone ; _journal_coeditor_code HB2317 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1805 _journal_page_last o1806 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.655 _cell_angle_beta 106.038 _cell_angle_gamma 110.690 _cell_length_a 7.1098 _cell_length_b 7.7472 _cell_length_c 7.8345 _exptl_crystal_F_000 212.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hb2317Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.60 _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, -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 1 0 0 74.05 99.91 8.82 o 2 0 0 524.13 633.65 26.26 o 3 0 0 1223.63 1361.16 55.39 o 4 0 0 1728.38 1486.54 57.58 o 5 0 0 427.60 262.76 10.80 o 6 0 0 454.76 292.25 13.80 o 7 0 0 451.70 296.29 17.09 o -7 1 0 297.02 186.15 29.10 o -6 1 0 70.02 46.01 4.45 o -5 1 0 1331.95 1206.68 42.61 o -4 1 0 74.75 58.17 5.30 o -3 1 0 1828.26 2267.10 95.26 o -2 1 0 1420.04 1790.40 93.19 o -1 1 0 50.95 49.94 3.68 o 0 1 0 659.17 606.65 15.24 o 1 1 0 2149.75 3108.48 113.69 o 2 1 0 745.04 1046.81 56.96 o 3 1 0 223.85 297.41 38.09 o 4 1 0 932.74 1092.70 47.73 o 5 1 0 794.07 768.34 33.55 o 6 1 0 0.82 8.11 10.91 o 7 1 0 186.63 175.36 36.08 o -8 2 0 376.46 219.84 21.54 o -7 2 0 64.49 44.16 5.20 o -6 2 0 42.63 33.24 3.06 o -5 2 0 3384.84 3791.37 132.79 o -4 2 0 1113.90 1266.50 36.31 o -3 2 0 257.10 286.96 9.34 o -2 2 0 1861.19 2225.43 55.18 o -1 2 0 1281.49 1307.10 32.48 o 0 2 0 4633.00 4867.61 151.61 o 1 2 0 1074.40 1164.94 36.12 o 2 2 0 1783.17 2345.07 66.26 o 3 2 0 1275.62 1487.74 52.25 o 4 2 0 1.22 4.97 2.55 o 5 2 0 609.77 682.29 34.96 o 6 2 0 203.02 233.60 37.91 o -8 3 0 470.78 354.58 19.28 o -7 3 0 870.82 825.76 41.74 o -6 3 0 168.16 157.90 8.13 o -5 3 0 20.63 23.03 2.53 o -4 3 0 1463.24 1735.91 49.89 o -3 3 0 1133.09 1218.67 34.99 o -2 3 0 200.37 177.25 6.46 o -1 3 0 2244.18 2188.36 54.27 o 0 3 0 2083.20 2091.96 66.55 o 1 3 0 211.30 203.44 9.49 o 2 3 0 1433.66 1600.06 70.16 o 3 3 0 571.74 579.66 18.59 o 4 3 0 507.20 562.87 29.18 o 5 3 0 5.51 11.55 6.04 o 6 3 0 289.61 277.64 17.15 o -8 4 0 0.04 2.08 5.18 o -7 4 0 354.94 329.86 17.86 o -6 4 0 754.66 791.27 39.96 o -5 4 0 523.10 504.50 15.06 o -4 4 0 122.20 97.12 7.59 o -3 4 0 1875.41 1896.38 54.29 o -2 4 0 845.42 793.57 29.30 o -1 4 0 209.11 199.25 7.86 o 0 4 0 1142.32 1030.80 29.39 o 1 4 0 665.81 612.61 18.80 o 2 4 0 152.23 138.85 7.53 o 3 4 0 11.80 17.08 5.06 o 4 4 0 345.99 334.46 18.89 o 5 4 0 201.54 205.09 14.28 o -7 5 0 2.57 2.23 4.68 o -6 5 0 629.86 572.43 29.39 o -5 5 0 957.86 950.40 33.91 o -4 5 0 323.44 292.74 11.24 o -3 5 0 1009.48 965.50 34.37 o -2 5 0 1266.09 1202.79 42.60 o -1 5 0 407.90 365.07 15.65 o 0 5 0 39.35 42.65 3.17 o 1 5 0 502.72 445.83 16.47 o 2 5 0 1525.25 1459.82 59.84 o 3 5 0 2.40 8.40 5.93 o 4 5 0 23.98 24.03 7.33 o -7 6 0 292.72 261.15 14.99 o -6 6 0 9.86 2.12 4.06 o -5 6 0 292.00 245.28 21.19 o -4 6 0 310.23 252.31 10.29 o -3 6 0 568.64 579.96 21.32 o -2 6 0 148.49 135.18 6.90 o -1 6 0 485.69 460.54 17.27 o 0 6 0 285.09 259.69 10.63 o 1 6 0 0.06 -2.75 3.22 o 2 6 0 107.41 96.91 9.22 o 3 6 0 199.57 188.11 13.79 o -7 7 0 531.91 570.38 33.99 o -6 7 0 213.87 209.46 13.06 o -5 7 0 30.26 18.95 5.35 o -4 7 0 189.73 156.09 9.62 o -3 7 0 1147.72 1156.49 41.39 o -2 7 0 131.83 120.24 6.86 o -1 7 0 24.41 19.35 3.63 o 0 7 0 419.14 379.56 14.76 o 1 7 0 282.60 252.75 17.91 o 2 7 0 9.10 11.49 7.70 o -6 8 0 296.70 321.67 32.75 o -5 8 0 177.14 185.19 12.46 o -4 8 0 4.60 -0.32 3.84 o -3 8 0 61.27 55.46 5.09 o -2 8 0 248.26 274.33 11.78 o -1 8 0 162.20 155.99 8.62 o 0 8 0 143.26 139.04 12.38 o 1 8 0 74.99 77.15 13.29 o -4 9 0 213.97 252.08 15.97 o -3 9 0 15.78 6.49 4.94 o -2 9 0 83.07 84.17 6.34 o 2 -9 1 1.70 -4.76 4.80 o 3 -9 1 158.03 168.57 9.26 o 4 -9 1 143.87 190.33 13.69 o -1 -8 1 87.96 81.75 9.68 o 0 -8 1 121.38 101.45 10.04 o 1 -8 1 207.10 227.50 10.62 o 2 -8 1 344.84 310.78 13.08 o 3 -8 1 1.58 -6.07 4.05 o 4 -8 1 124.09 127.11 7.47 o 5 -8 1 431.76 471.10 25.33 o 6 -8 1 113.50 126.18 10.49 o -2 -7 1 198.61 156.46 12.93 o -1 -7 1 241.22 236.44 15.83 o 0 -7 1 2.72 -5.12 3.41 o 1 -7 1 5.23 2.71 3.47 o 2 -7 1 482.70 456.16 19.92 o 3 -7 1 448.21 432.10 16.59 o 4 -7 1 2.99 -7.44 5.54 o 5 -7 1 589.24 592.92 30.83 o 6 -7 1 215.47 225.30 13.84 o -3 -6 1 222.18 178.64 12.94 o -2 -6 1 18.75 19.89 5.89 o -1 -6 1 49.09 45.87 3.39 o 0 -6 1 1409.81 1315.55 41.19 o 1 -6 1 136.38 96.93 5.47 o 2 -6 1 34.68 24.40 3.28 o 3 -6 1 390.73 372.62 14.32 o 4 -6 1 750.58 747.75 27.11 o 5 -6 1 81.51 76.41 8.60 o 6 -6 1 322.98 303.09 16.96 o 7 -6 1 429.78 432.85 23.38 o -4 -5 1 63.64 72.03 8.01 o -3 -5 1 311.11 273.43 12.70 o -2 -5 1 577.52 475.53 17.34 o -1 -5 1 0.38 -3.10 2.07 o 0 -5 1 919.51 826.77 25.99 o 1 -5 1 1077.53 980.99 37.55 o 2 -5 1 701.93 660.82 23.88 o 3 -5 1 574.98 548.82 20.00 o 4 -5 1 1080.04 1104.41 39.30 o 5 -5 1 592.10 586.97 24.66 o 6 -5 1 91.26 102.23 8.29 o 7 -5 1 402.70 406.78 21.85 o -5 -4 1 579.19 651.48 33.99 o -4 -4 1 166.70 186.24 12.06 o -3 -4 1 21.29 20.02 2.65 o -2 -4 1 409.34 396.12 14.84 o -1 -4 1 815.72 742.16 19.70 o 0 -4 1 294.91 236.89 7.67 o 1 -4 1 470.42 437.24 15.91 o 2 -4 1 1800.83 1937.51 68.21 o 3 -4 1 70.58 59.66 3.07 o 4 -4 1 3.50 5.76 2.08 o 5 -4 1 730.29 799.21 23.32 o 6 -4 1 561.60 546.59 28.28 o 7 -4 1 29.53 31.89 5.54 o -6 -3 1 0.97 4.31 6.21 o -5 -3 1 189.11 237.52 14.10 o -4 -3 1 613.02 741.91 27.74 o -3 -3 1 1360.67 1677.85 47.67 o -2 -3 1 573.08 650.65 17.26 o -1 -3 1 2184.87 2138.10 56.09 o 0 -3 1 1346.99 1202.00 31.60 o 1 -3 1 658.64 623.75 16.81 o 2 -3 1 223.25 203.36 6.43 o 3 -3 1 5033.13 6593.37 206.73 o 4 -3 1 831.40 1023.89 32.40 o 5 -3 1 40.97 43.27 2.71 o 6 -3 1 676.99 621.88 31.85 o 7 -3 1 790.63 788.94 40.31 o -6 -2 1 329.87 454.68 70.19 o -5 -2 1 53.48 59.98 6.40 o -4 -2 1 345.79 511.14 20.92 o -3 -2 1 544.80 730.94 24.61 o -2 -2 1 645.36 826.15 23.52 o -1 -2 1 23.06 26.72 1.40 o 0 -2 1 4099.77 3940.55 97.62 o 1 -2 1 806.03 837.24 20.92 o 2 -2 1 227.38 296.72 10.62 o 3 -2 1 1228.42 1774.53 55.62 o 4 -2 1 1432.10 1858.05 58.42 o 5 -2 1 275.00 270.78 15.60 o 6 -2 1 34.05 37.99 7.79 o 7 -2 1 420.64 303.67 17.35 o -7 -1 1 11.27 15.11 17.76 o -6 -1 1 610.18 449.37 19.08 o -5 -1 1 1033.82 1280.59 62.12 o -4 -1 1 80.86 81.63 4.85 o -3 -1 1 4.52 7.96 1.53 o -2 -1 1 6067.61 10760.54 502.42 o -1 -1 1 3352.50 4170.10 119.25 o 0 -1 1 0.36 -0.71 0.47 o 1 -1 1 2588.98 3776.97 104.36 o 2 -1 1 3691.63 5959.04 288.26 o 3 -1 1 510.43 718.67 40.36 o 4 -1 1 365.93 346.83 11.58 o 5 -1 1 297.84 233.59 10.09 o 6 -1 1 1445.21 1258.23 63.46 o 7 -1 1 0.58 -5.35 6.71 o -5 0 1 1071.91 972.80 65.16 o -4 0 1 1412.30 1645.37 108.75 o -3 0 1 8.66 6.26 4.09 o -2 0 1 823.39 901.26 59.52 o -1 0 1 5223.05 5007.27 152.39 o 0 0 1 79.15 56.45 1.68 o 1 0 1 0.48 -0.56 0.82 o 2 0 1 1441.04 2050.61 64.44 o 3 0 1 2860.97 3703.50 169.24 o 4 0 1 455.96 405.57 16.49 o 5 0 1 1250.58 985.47 35.55 o 6 0 1 397.40 249.59 15.84 o 7 0 1 258.57 174.84 13.29 o -7 1 1 611.04 506.39 47.43 o -6 1 1 876.78 703.27 34.17 o -5 1 1 29.97 20.34 1.73 o -4 1 1 874.36 969.70 42.06 o -3 1 1 2671.16 3037.42 93.68 o -2 1 1 1032.93 1108.39 28.71 o -1 1 1 64.78 55.60 1.54 o 0 1 1 1775.43 1922.16 47.86 o 1 1 1 2894.44 4582.23 131.78 o 2 1 1 200.22 270.68 15.04 o 3 1 1 920.11 1288.56 64.44 o 4 1 1 1294.02 1417.04 68.89 o 5 1 1 22.00 29.72 5.85 o 6 1 1 45.57 42.67 12.93 o -8 2 1 13.32 5.71 9.44 o -7 2 1 120.00 80.82 12.50 o -6 2 1 1159.38 1143.56 40.31 o -5 2 1 561.17 537.75 19.17 o -4 2 1 29.14 28.04 1.79 o -3 2 1 1035.63 1087.05 30.88 o -2 2 1 3247.51 3515.75 76.76 o -1 2 1 8141.26 8193.19 189.94 o 0 2 1 11151.43 12401.08 306.34 o 1 2 1 1241.69 1419.52 40.73 o 2 2 1 830.28 1030.12 41.77 o 3 2 1 132.20 130.36 5.35 o 4 2 1 374.52 364.30 16.07 o 5 2 1 1507.34 1573.78 79.12 o 6 2 1 47.88 45.53 12.97 o -8 3 1 395.22 343.72 18.40 o -7 3 1 46.14 37.96 5.89 o -6 3 1 129.74 74.70 4.32 o -5 3 1 1559.14 1684.60 59.37 o -4 3 1 1062.97 1038.71 29.84 o -3 3 1 6.59 4.94 1.36 o -2 3 1 915.78 852.34 22.54 o -1 3 1 525.13 464.83 13.62 o 0 3 1 599.45 593.38 15.85 o 1 3 1 66.76 67.77 3.25 o 2 3 1 895.65 911.86 28.91 o 3 3 1 414.77 441.81 14.75 o 4 3 1 16.99 27.33 6.05 o 5 3 1 362.61 354.26 25.86 o -8 4 1 226.10 185.21 11.30 o -7 4 1 601.91 548.13 28.05 o -6 4 1 902.96 863.84 43.41 o -5 4 1 461.08 443.67 13.27 o -4 4 1 1830.87 1853.13 53.22 o -3 4 1 989.46 993.34 31.67 o -2 4 1 54.13 47.47 2.90 o -1 4 1 20.73 17.43 2.09 o 0 4 1 4504.93 4514.23 139.61 o 1 4 1 368.19 342.80 13.06 o 2 4 1 30.09 29.00 2.51 o 3 4 1 589.57 517.11 27.24 o 4 4 1 431.35 330.55 19.12 o 5 4 1 5.90 13.61 7.85 o -8 5 1 6.69 4.36 4.74 o -7 5 1 648.95 608.79 31.17 o -6 5 1 20.13 0.00 3.80 o -5 5 1 654.27 647.93 20.87 o -4 5 1 16.61 17.49 2.70 o -3 5 1 1112.98 1062.56 37.73 o -2 5 1 730.88 690.88 24.87 o -1 5 1 1.05 -1.62 2.42 o 0 5 1 383.27 346.39 11.51 o 1 5 1 870.57 882.63 31.71 o 2 5 1 24.61 22.76 5.98 o 3 5 1 1.47 3.83 6.70 o 4 5 1 267.22 223.28 15.60 o -7 6 1 47.88 48.15 5.53 o -6 6 1 90.93 75.78 6.22 o -5 6 1 947.77 952.21 39.42 o -4 6 1 579.31 564.99 20.80 o -3 6 1 28.82 24.81 3.15 o -2 6 1 411.91 370.96 14.17 o -1 6 1 824.24 792.45 28.68 o 0 6 1 46.68 40.86 5.46 o 1 6 1 60.17 60.61 4.61 o 2 6 1 237.16 197.81 14.01 o 3 6 1 158.39 122.19 11.72 o -7 7 1 378.22 364.73 20.12 o -6 7 1 1.32 -2.87 4.71 o -5 7 1 154.33 146.25 10.28 o -4 7 1 669.70 685.63 25.13 o -3 7 1 83.78 82.26 5.36 o -2 7 1 29.32 28.46 3.95 o -1 7 1 194.85 186.53 8.98 o 0 7 1 455.36 462.73 17.79 o 1 7 1 72.60 61.65 8.10 o 2 7 1 319.01 284.19 18.34 o -6 8 1 232.34 244.82 14.97 o -5 8 1 44.91 45.89 6.38 o -4 8 1 1.70 2.01 4.30 o -3 8 1 472.93 497.00 19.17 o -2 8 1 79.61 88.28 6.13 o -1 8 1 3.60 -3.69 4.45 o 0 8 1 96.89 103.27 10.38 o -4 9 1 93.27 96.85 9.09 o -3 9 1 131.26 147.45 8.90 o -2 9 1 158.19 184.36 9.95 o 2 -9 2 25.04 24.07 5.36 o -1 -8 2 13.31 2.20 7.76 o 0 -8 2 152.05 125.33 11.35 o 1 -8 2 200.91 184.75 10.41 o 2 -8 2 61.91 67.08 5.24 o 3 -8 2 366.60 382.76 15.38 o 4 -8 2 367.64 422.86 16.88 o 5 -8 2 157.36 156.74 12.18 o -2 -7 2 424.67 406.13 25.39 o -1 -7 2 111.73 95.47 8.73 o 0 -7 2 1.26 -5.42 3.61 o 1 -7 2 310.82 287.66 10.45 o 2 -7 2 378.12 382.69 14.92 o 3 -7 2 18.81 18.45 3.85 o 4 -7 2 187.34 199.60 11.80 o 5 -7 2 121.84 133.74 10.66 o 6 -7 2 421.35 415.23 22.95 o -4 -6 2 177.45 180.18 13.96 o -3 -6 2 25.33 17.79 5.66 o -2 -6 2 159.79 132.55 8.42 o -1 -6 2 874.46 829.87 26.36 o 0 -6 2 210.40 150.78 10.07 o 1 -6 2 6.47 2.84 2.63 o 2 -6 2 887.20 835.18 30.09 o 3 -6 2 644.78 638.44 23.37 o 4 -6 2 245.26 253.33 10.64 o 5 -6 2 235.51 238.91 14.20 o 6 -6 2 750.51 762.75 39.29 o -5 -5 2 3.81 15.57 7.46 o -4 -5 2 133.90 165.73 9.96 o -3 -5 2 382.66 373.32 16.66 o -2 -5 2 23.87 8.67 3.15 o -1 -5 2 285.52 246.22 8.61 o 0 -5 2 222.64 171.61 9.67 o 1 -5 2 728.00 673.74 24.28 o 2 -5 2 0.12 -3.78 2.53 o 3 -5 2 1147.43 1200.68 42.70 o 4 -5 2 848.71 842.51 30.25 o 5 -5 2 8.41 2.64 4.54 o 6 -5 2 48.51 47.66 5.79 o 7 -5 2 619.22 627.29 32.87 o -5 -4 2 136.41 160.53 9.70 o -4 -4 2 0.12 1.01 4.43 o -3 -4 2 447.28 514.46 17.24 o -2 -4 2 925.83 885.15 31.45 o -1 -4 2 1214.39 1154.74 33.00 o 0 -4 2 1027.72 1015.59 31.74 o 1 -4 2 1254.31 1208.09 42.76 o 2 -4 2 1144.82 1150.50 40.76 o 3 -4 2 90.39 95.31 5.12 o 4 -4 2 610.95 674.44 21.90 o 5 -4 2 1420.12 1510.45 75.56 o 6 -4 2 125.97 144.13 10.18 o 7 -4 2 123.36 126.49 10.38 o -6 -3 2 26.10 45.03 7.14 o -5 -3 2 383.95 549.71 22.91 o -4 -3 2 203.06 228.13 11.94 o -3 -3 2 14.89 8.11 2.75 o -2 -3 2 1419.57 1534.57 59.97 o -1 -3 2 1603.52 1535.86 40.34 o 0 -3 2 18.00 10.80 1.61 o 1 -3 2 423.51 392.15 14.28 o 2 -3 2 3456.70 4235.68 125.15 o 3 -3 2 527.53 669.71 19.69 o 4 -3 2 30.09 40.01 3.14 o 5 -3 2 624.49 704.06 39.67 o 6 -3 2 1130.57 1282.45 64.61 o 7 -3 2 102.73 80.01 8.61 o -7 -2 2 215.25 294.24 22.60 o -6 -2 2 502.03 621.01 56.17 o -5 -2 2 197.77 257.43 9.19 o -4 -2 2 861.06 1280.70 39.86 o -3 -2 2 795.90 1170.12 36.33 o -2 -2 2 212.90 287.86 10.47 o -1 -2 2 236.51 220.17 6.62 o 0 -2 2 4025.23 3563.66 94.49 o 1 -2 2 947.27 996.86 28.82 o 2 -2 2 387.02 507.28 14.96 o 3 -2 2 480.06 606.06 19.05 o 4 -2 2 1370.70 1872.52 65.94 o 5 -2 2 25.83 28.58 4.79 o 6 -2 2 334.30 268.72 16.27 o 7 -2 2 569.73 502.11 40.50 o -6 -1 2 364.13 338.55 25.86 o -5 -1 2 209.21 192.21 16.42 o -4 -1 2 94.92 98.73 4.23 o -3 -1 2 4043.27 5533.48 171.21 o -2 -1 2 904.71 962.87 27.33 o -1 -1 2 73.27 77.57 3.35 o 0 -1 2 938.58 815.37 20.40 o 1 -1 2 3884.16 5047.16 133.64 o 2 -1 2 3245.79 5657.25 161.97 o 3 -1 2 1204.38 1891.45 59.35 o 4 -1 2 1756.74 2089.73 60.14 o 5 -1 2 693.72 651.48 34.16 o 6 -1 2 65.22 56.57 8.36 o 7 -1 2 359.06 261.27 17.50 o -6 0 2 162.63 146.25 15.13 o -5 0 2 1034.53 914.05 61.41 o -4 0 2 273.97 211.75 16.02 o -3 0 2 4.82 -3.82 2.55 o -2 0 2 1425.74 1314.86 40.15 o -1 0 2 3787.90 3440.90 98.95 o 0 0 2 186.33 154.97 6.07 o 1 0 2 359.99 452.78 12.36 o 2 0 2 2143.84 3882.10 111.40 o 3 0 2 221.57 258.12 12.94 o 4 0 2 107.66 104.44 6.82 o 5 0 2 570.87 494.87 39.17 o 6 0 2 343.95 235.70 16.32 o -6 1 2 6.09 -0.46 7.81 o -5 1 2 681.96 595.49 40.67 o -4 1 2 1079.39 978.33 30.51 o -3 1 2 4035.17 4270.46 132.18 o -2 1 2 807.41 814.00 21.51 o -1 1 2 4435.63 3857.30 95.65 o 0 1 2 2862.69 3226.30 79.72 o 1 1 2 289.88 385.28 11.60 o 2 1 2 532.95 708.55 23.69 o 3 1 2 1883.34 2739.80 78.58 o 4 1 2 425.39 458.25 15.54 o 5 1 2 76.25 83.64 15.06 o 6 1 2 754.22 646.81 53.62 o -7 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