#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210906.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_2210906_Fobs loop_ _publ_author_name 'Periasamy, M.' 'Athimoolam, S.' 'Ponnuswamy, A.' 'Natarajan, S.' _publ_section_title ; 3-Bromo-5-tert-butyl-2-(methoxyethoxy)-2-phenylcyclohexanone oxime ; _journal_coeditor_code BT2208 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5220 _journal_page_last o5222 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.085 _cell_angle_beta 109.570 _cell_angle_gamma 103.076 _cell_length_a 12.2960 _cell_length_b 12.6350 _cell_length_c 14.0670 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file bt2208Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1tjmela in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.35 _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 2 0 0 247.66 211.56 5.82 o 3 0 0 19272.88 18169.82 40.39 o 4 0 0 4916.69 4943.92 25.85 o 5 0 0 15633.96 15203.50 49.81 o 6 0 0 5841.03 5674.26 35.46 o 7 0 0 1239.11 1250.46 22.46 o 8 0 0 561.81 561.95 16.38 o 9 0 0 597.21 574.82 17.28 o 10 0 0 360.23 387.08 18.03 o 11 0 0 535.44 529.27 20.80 o 12 0 0 124.12 90.80 21.30 o 13 0 0 92.52 66.66 24.04 o -13 1 0 0.25 22.38 23.19 o -12 1 0 1.27 -31.59 31.76 o -11 1 0 2.26 2.36 27.15 o -10 1 0 34.98 35.77 23.78 o -9 1 0 36.92 51.38 13.04 o -8 1 0 61.73 50.35 11.70 o -7 1 0 262.60 273.29 10.73 o -6 1 0 840.95 845.33 17.40 o -5 1 0 373.48 368.93 10.78 o -4 1 0 268.36 294.12 8.72 o -3 1 0 839.74 859.22 11.00 o -2 1 0 604.72 627.41 7.82 o -1 1 0 8239.40 7785.17 18.31 o 1 1 0 5582.52 5585.25 11.08 o 2 1 0 931.14 911.82 9.52 o 3 1 0 1215.84 1218.32 13.07 o 4 1 0 42.06 37.81 5.60 o 5 1 0 54.80 59.60 6.72 o 6 1 0 1339.39 1405.25 20.85 o 7 1 0 290.03 269.63 11.31 o 8 1 0 1092.99 1084.02 25.35 o 9 1 0 7.73 -18.48 22.38 o 10 1 0 1.57 6.63 25.50 o 11 1 0 74.32 39.57 29.51 o 12 1 0 79.19 65.22 21.71 o 13 1 0 6.42 -36.98 36.98 o -13 2 0 70.03 91.68 23.20 o -12 2 0 249.05 242.03 21.79 o -11 2 0 440.65 411.54 20.07 o -10 2 0 897.86 882.61 26.09 o -9 2 0 2170.24 2097.46 32.45 o -8 2 0 5007.95 4927.87 40.42 o -7 2 0 5046.89 5004.57 36.75 o -6 2 0 2388.80 2269.70 23.99 o -5 2 0 1833.82 1792.94 19.73 o -4 2 0 2888.53 2866.86 21.01 o -3 2 0 43346.11 39397.23 62.27 o -2 2 0 282.35 310.38 7.37 o -1 2 0 98.78 114.15 2.45 o 0 2 0 135.83 168.84 3.43 o 1 2 0 345.20 373.23 5.05 o 2 2 0 45466.96 42147.29 60.69 o 3 2 0 5130.68 5043.21 25.14 o 4 2 0 1828.04 1742.99 18.55 o 5 2 0 2239.84 2095.19 22.38 o 6 2 0 3899.84 3999.17 32.21 o 7 2 0 4105.53 4051.11 36.00 o 8 2 0 1937.22 1946.01 30.23 o 9 2 0 1066.50 1091.17 30.01 o 10 2 0 786.02 833.17 25.02 o 11 2 0 494.68 517.14 22.28 o 12 2 0 96.39 114.75 22.61 o -13 3 0 29.15 17.18 34.59 o -12 3 0 18.22 23.40 31.16 o -11 3 0 34.05 6.28 27.60 o -10 3 0 11.69 -23.26 23.26 o -9 3 0 22.44 13.12 19.80 o -8 3 0 13.61 -1.79 17.69 o -7 3 0 27.91 16.79 15.33 o -6 3 0 2.90 16.48 12.23 o -5 3 0 2865.25 3277.13 25.84 o -4 3 0 1776.46 1769.92 18.10 o -3 3 0 5109.05 4991.92 24.93 o -2 3 0 70.86 81.11 4.63 o -1 3 0 209.37 220.50 4.61 o 0 3 0 148.92 157.87 3.35 o 1 3 0 455.84 513.73 6.78 o 2 3 0 2266.38 2377.65 17.85 o 3 3 0 2907.37 2938.06 21.97 o 4 3 0 2.19 9.28 10.75 o 5 3 0 222.97 262.55 8.83 o 6 3 0 11.30 12.64 15.11 o 7 3 0 65.48 32.18 17.88 o 8 3 0 1.00 14.70 20.07 o 9 3 0 518.39 453.33 17.95 o 10 3 0 328.09 354.06 19.76 o 11 3 0 0.88 0.90 31.20 o 12 3 0 1.80 28.18 34.21 o -13 4 0 28.97 44.62 34.70 o -12 4 0 50.93 81.64 20.42 o -11 4 0 313.56 324.93 19.39 o -10 4 0 581.06 558.23 18.63 o -9 4 0 763.81 735.09 22.07 o -8 4 0 2696.20 2634.04 32.40 o -7 4 0 1281.54 1183.43 23.59 o -6 4 0 4813.52 4797.74 34.74 o -5 4 0 10051.76 10109.48 44.70 o -4 4 0 7096.10 7232.91 35.18 o -3 4 0 14692.04 14171.91 44.48 o -2 4 0 14663.67 14257.72 42.00 o -1 4 0 19749.86 18605.41 130.90 o 0 4 0 16366.18 15567.33 29.74 o 1 4 0 12681.66 12474.55 109.07 o 2 4 0 12329.67 12376.58 42.24 o 3 4 0 15855.25 16089.65 51.80 o 4 4 0 5686.55 5950.26 35.68 o 5 4 0 1977.18 1934.44 25.08 o 6 4 0 3865.93 3789.67 35.11 o 7 4 0 969.64 952.64 25.38 o 8 4 0 733.26 745.73 21.61 o 9 4 0 640.55 661.01 20.31 o 10 4 0 128.26 143.78 20.17 o 11 4 0 191.15 210.59 22.33 o -13 5 0 5.50 35.33 34.70 o -12 5 0 0.01 -31.76 31.76 o -11 5 0 18.39 21.08 27.39 o -10 5 0 0.07 -9.51 24.03 o -9 5 0 5.16 13.12 13.52 o -8 5 0 63.33 73.36 12.58 o -7 5 0 23.50 10.28 17.04 o -6 5 0 610.40 631.41 18.59 o -5 5 0 889.78 982.29 19.03 o -4 5 0 768.51 892.25 17.13 o -3 5 0 1041.11 1128.96 16.90 o -2 5 0 552.46 576.33 13.28 o -1 5 0 1.19 -6.85 6.85 o 0 5 0 379.20 429.86 8.53 o 1 5 0 733.78 800.68 10.37 o 2 5 0 127.71 140.89 7.21 o 3 5 0 0.92 -3.38 11.86 o 4 5 0 267.71 288.99 10.51 o 5 5 0 13.03 -0.69 16.10 o 6 5 0 182.47 178.68 12.99 o 7 5 0 146.42 135.56 14.71 o 8 5 0 2.84 -1.04 23.83 o 9 5 0 3.66 13.80 27.47 o 10 5 0 50.44 77.20 20.21 o 11 5 0 19.87 -25.82 35.40 o -13 6 0 88.17 71.81 23.78 o -12 6 0 222.58 191.72 22.15 o -11 6 0 677.32 603.98 22.20 o -10 6 0 130.21 132.70 17.13 o -9 6 0 408.56 373.66 16.75 o -8 6 0 2196.49 2126.93 32.35 o -7 6 0 2034.43 2089.08 29.96 o -6 6 0 3968.83 3855.64 34.78 o -5 6 0 2010.13 1897.59 24.86 o -4 6 0 171.91 119.31 8.34 o -3 6 0 5793.67 5663.30 34.69 o -2 6 0 6514.85 6325.90 35.38 o -1 6 0 5474.15 5453.09 22.99 o 0 6 0 5746.12 5667.06 23.58 o 1 6 0 219.67 175.03 5.55 o 2 6 0 1281.08 1164.26 19.25 o 3 6 0 5127.02 4954.52 35.90 o 4 6 0 3264.30 3307.80 32.53 o 5 6 0 3298.66 3384.63 35.61 o 6 6 0 1133.11 1112.24 27.49 o 7 6 0 135.68 154.42 15.75 o 8 6 0 1203.96 1303.69 35.49 o 9 6 0 528.47 580.09 22.16 o 10 6 0 205.26 207.81 22.92 o -13 7 0 42.14 62.87 24.09 o -12 7 0 21.11 38.83 33.33 o -11 7 0 69.45 42.48 30.45 o -10 7 0 96.61 95.87 18.14 o -9 7 0 37.19 42.35 15.78 o -8 7 0 14.23 47.64 13.62 o -7 7 0 16.34 19.27 12.53 o -6 7 0 7.79 4.92 17.24 o -5 7 0 17.80 9.74 16.02 o -4 7 0 65.75 78.31 9.91 o -3 7 0 5.56 -13.61 13.61 o -2 7 0 119.24 116.58 8.61 o -1 7 0 10.79 -5.47 17.37 o 0 7 0 126.80 131.63 6.06 o 1 7 0 114.50 135.00 6.90 o 2 7 0 353.09 342.00 11.36 o 3 7 0 0.96 -8.74 16.29 o 4 7 0 91.39 86.35 12.17 o 5 7 0 38.19 42.53 13.05 o 6 7 0 27.22 24.71 23.00 o 7 7 0 85.84 75.24 17.46 o 8 7 0 57.69 56.39 19.39 o 9 7 0 35.87 51.98 32.30 o 10 7 0 17.13 16.29 35.95 o -13 8 0 10.67 -38.22 38.22 o -12 8 0 152.16 141.91 23.20 o -11 8 0 129.53 148.70 21.08 o -10 8 0 414.61 431.25 20.70 o -9 8 0 546.89 518.54 19.27 o -8 8 0 111.74 105.84 15.48 o -7 8 0 508.14 495.03 15.78 o -6 8 0 3326.38 3393.09 37.66 o -5 8 0 4638.41 4559.03 40.10 o -4 8 0 6004.80 5834.22 42.64 o -3 8 0 3337.88 3275.95 32.71 o -2 8 0 780.44 715.52 20.31 o -1 8 0 3433.36 3254.55 22.74 o 0 8 0 5375.39 5150.17 34.75 o 1 8 0 4963.99 4880.11 27.42 o 2 8 0 4508.58 4370.76 38.63 o 3 8 0 1364.49 1361.32 26.80 o 4 8 0 37.01 3.52 20.56 o 5 8 0 425.16 429.80 17.06 o 6 8 0 720.58 832.12 24.44 o 7 8 0 403.17 450.37 20.79 o 8 8 0 333.84 366.36 22.06 o 9 8 0 48.56 97.50 22.57 o -12 9 0 0.35 -10.54 35.33 o -11 9 0 80.91 61.12 34.36 o -10 9 0 19.69 32.69 30.27 o -9 9 0 322.14 321.07 19.71 o -8 9 0 64.83 36.03 25.43 o -7 9 0 7.50 1.05 23.85 o -6 9 0 384.01 390.99 15.42 o -5 9 0 50.30 51.07 13.17 o -4 9 0 199.81 182.66 13.54 o -3 9 0 553.95 548.76 15.28 o -2 9 0 48.80 62.92 11.76 o -1 9 0 69.09 66.20 8.43 o 0 9 0 832.37 853.42 16.86 o 1 9 0 2.22 5.27 13.15 o 2 9 0 145.69 135.14 13.49 o 3 9 0 468.12 433.79 16.32 o 4 9 0 164.26 147.39 16.07 o 5 9 0 121.54 85.30 17.52 o 6 9 0 41.65 57.24 18.22 o 7 9 0 37.04 29.23 30.89 o 8 9 0 2.05 -11.63 33.71 o -12 10 0 59.30 55.38 38.31 o -11 10 0 101.82 83.99 22.87 o -10 10 0 461.13 404.29 23.77 o -9 10 0 414.82 396.48 21.75 o -8 10 0 676.74 701.17 21.30 o -7 10 0 462.31 451.96 18.55 o -6 10 0 663.82 647.08 18.59 o -5 10 0 803.89 790.63 24.36 o -4 10 0 95.81 91.31 14.17 o -3 10 0 878.80 881.61 26.09 o -2 10 0 1366.05 1296.91 28.95 o -1 10 0 110.37 105.76 16.39 o 0 10 0 1378.70 1321.28 37.94 o 1 10 0 792.19 743.33 18.01 o 2 10 0 204.35 210.25 15.89 o 3 10 0 1501.63 1463.68 35.02 o 4 10 0 1380.92 1224.82 35.78 o 5 10 0 603.79 538.88 21.30 o 6 10 0 268.74 291.64 21.47 o 7 10 0 138.01 156.81 22.96 o -11 11 0 0.40 -25.54 36.24 o -10 11 0 1.13 -18.78 34.07 o -9 11 0 58.36 50.09 20.79 o -8 11 0 50.46 72.68 19.44 o -7 11 0 446.81 445.60 20.40 o -6 11 0 11.23 38.79 26.25 o -5 11 0 4.63 -4.84 24.49 o -4 11 0 38.29 16.77 23.46 o -3 11 0 10.33 35.15 22.96 o -2 11 0 9.04 0.35 23.15 o -1 11 0 6.30 6.73 15.99 o 0 11 0 473.94 440.99 12.52 o 1 11 0 11.34 -10.97 19.97 o 2 11 0 29.66 15.44 27.38 o 3 11 0 10.16 19.00 27.60 o 4 11 0 22.19 -7.61 29.72 o 5 11 0 0.40 -24.44 31.71 o 6 11 0 4.85 63.16 33.57 o -10 12 0 28.54 -11.92 37.56 o -9 12 0 137.38 124.37 23.04 o -8 12 0 297.79 293.91 22.23 o -7 12 0 194.04 205.43 21.06 o -6 12 0 614.34 564.14 22.06 o -5 12 0 261.93 286.71 19.58 o -4 12 0 335.76 356.09 19.66 o -3 12 0 2445.71 2329.29 42.09 o -2 12 0 401.34 371.80 19.21 o -1 12 0 151.41 140.78 12.90 o 0 12 0 888.52 822.30 17.48 o 1 12 0 248.18 259.36 21.42 o 2 12 0 288.85 310.64 20.79 o 3 12 0 259.23 290.30 21.30 o 4 12 0 92.45 88.27 21.79 o 5 12 0 65.59 104.73 23.11 o -9 13 0 116.68 97.03 24.60 o -8 13 0 62.81 60.17 35.32 o -7 13 0 77.91 15.44 33.78 o -6 13 0 98.86 59.35 32.36 o -5 13 0 192.76 168.08 21.05 o -4 13 0 2.64 2.21 30.39 o -3 13 0 128.22 126.21 19.75 o -2 13 0 73.44 92.67 19.61 o -1 13 0 7.87 -19.89 30.80 o 0 13 0 3.02 -23.01 23.01 o 1 13 0 3.37 27.54 21.94 o 2 13 0 2.89 10.75 32.54 o 3 13 0 1.74 -34.60 34.60 o -7 14 0 123.66 115.40 23.97 o -6 14 0 219.22 221.98 23.67 o -5 14 0 49.03 24.30 34.11 o -4 14 0 127.58 153.37 22.30 o -3 14 0 162.96 214.31 22.29 o -2 14 0 46.58 35.35 33.43 o -1 14 0 223.63 248.84 22.56 o 0 14 0 158.95 172.15 15.95 o 1 14 0 54.45 26.43 19.51 o -3 15 0 76.88 95.81 24.40 o 3 -15 1 116.88 143.35 24.27 o -1 -14 1 74.32 75.40 18.94 o 0 -14 1 147.74 106.49 22.79 o 1 -14 1 188.55 183.94 23.00 o 2 -14 1 104.28 61.67 33.70 o 3 -14 1 121.73 114.77 21.87 o 4 -14 1 92.10 95.90 22.34 o 5 -14 1 35.66 39.52 33.76 o 6 -14 1 24.88 42.99 34.81 o 7 -14 1 53.64 56.24 36.31 o -4 -13 1 164.14 146.01 24.31 o -3 -13 1 111.98 103.63 22.29 o -2 -13 1 288.45 294.25 22.82 o -1 -13 1 355.74 347.84 15.72 o 0 -13 1 912.14 866.39 24.12 o 1 -13 1 295.36 330.94 14.72 o 2 -13 1 245.25 214.77 20.79 o 3 -13 1 467.00 486.48 22.00 o 4 -13 1 72.90 68.02 20.33 o 5 -13 1 209.49 198.36 21.16 o 6 -13 1 243.34 216.80 22.20 o 7 -13 1 55.06 -12.73 34.05 o 8 -13 1 10.31 60.12 34.41 o 9 -13 1 3.81 -13.64 36.72 o -5 -12 1 17.72 0.98 34.46 o -4 -12 1 5.46 -4.14 31.73 o -3 -12 1 4.53 -11.77 30.67 o -2 -12 1 303.70 293.17 20.62 o -1 -12 1 167.35 180.41 13.46 o 0 -12 1 11.11 -19.27 19.27 o 1 -12 1 3.34 6.65 20.51 o 2 -12 1 26.70 43.40 26.42 o 3 -12 1 318.82 355.03 19.39 o 4 -12 1 68.66 113.90 17.94 o 5 -12 1 191.21 183.25 19.54 o 6 -12 1 48.42 66.82 19.45 o 7 -12 1 78.74 75.30 20.53 o 8 -12 1 268.55 273.73 22.91 o 9 -12 1 205.92 221.86 24.19 o 10 -12 1 128.29 143.12 25.40 o -6 -11 1 325.28 342.08 23.35 o -5 -11 1 703.03 688.31 24.01 o -4 -11 1 234.54 221.06 20.34 o -3 -11 1 778.75 797.06 25.35 o -2 -11 1 803.20 798.90 24.57 o -1 -11 1 440.95 440.01 22.13 o 0 -11 1 418.28 425.34 12.33 o 1 -11 1 215.76 195.29 11.46 o 2 -11 1 1409.30 1387.17 32.97 o 3 -11 1 681.52 706.72 22.23 o 4 -11 1 11.39 16.95 23.74 o 5 -11 1 415.73 411.74 18.95 o 6 -11 1 350.25 339.74 18.94 o 7 -11 1 60.39 67.95 18.71 o 8 -11 1 36.00 -13.84 30.67 o 9 -11 1 12.55 -32.61 32.61 o 10 -11 1 13.51 51.35 34.74 o 11 -11 1 0.95 11.65 37.62 o -7 -10 1 89.67 137.24 21.89 o -6 -10 1 213.71 226.90 20.90 o -5 -10 1 237.23 214.68 19.36 o -4 -10 1 356.93 347.27 19.26 o -3 -10 1 210.32 226.51 16.99 o -2 -10 1 12.97 -3.31 22.68 o -1 -10 1 139.29 129.20 10.47 o 0 -10 1 2299.34 2205.83 24.11 o 1 -10 1 922.17 873.48 17.35 o 2 -10 1 862.49 827.10 22.61 o 3 -10 1 40.51 29.63 20.45 o 4 -10 1 11.85 -5.36 20.84 o 5 -10 1 1089.80 1113.94 30.39 o 6 -10 1 284.43 280.33 17.14 o 7 -10 1 186.89 170.02 18.27 o 8 -10 1 98.89 106.10 19.30 o 9 -10 1 92.95 84.12 20.40 o 10 -10 1 164.88 158.35 22.64 o 11 -10 1 193.42 205.87 24.31 o -8 -9 1 297.10 339.47 23.27 o -7 -9 1 180.40 142.46 20.97 o -6 -9 1 558.28 577.38 20.49 o -5 -9 1 794.23 784.33 24.10 o -4 -9 1 662.10 568.18 17.88 o -3 -9 1 702.35 666.56 20.58 o -2 -9 1 1054.66 1119.46 26.13 o -1 -9 1 1798.36 1768.62 27.66 o 0 -9 1 1177.38 1193.90 18.23 o 1 -9 1 968.65 977.24 36.90 o 2 -9 1 1623.32 1519.12 27.34 o 3 -9 1 968.64 939.44 24.33 o 4 -9 1 1878.92 1866.18 30.76 o 5 -9 1 1196.95 1193.29 28.46 o 6 -9 1 80.95 68.74 14.07 o 7 -9 1 388.13 353.93 17.40 o 8 -9 1 1037.36 974.25 28.86 o 9 -9 1 237.91 185.76 19.75 o 10 -9 1 43.39 5.51 31.54 o 11 -9 1 0.20 -16.42 34.11 o 12 -9 1 0.84 -3.24 35.79 o -9 -8 1 76.58 95.81 22.21 o -8 -8 1 2.14 18.59 19.61 o -7 -8 1 161.15 137.31 18.91 o -6 -8 1 82.32 69.92 16.91 o -5 -8 1 184.15 159.88 15.26 o -4 -8 1 12.37 29.01 13.02 o -3 -8 1 251.79 258.13 13.05 o -2 -8 1 10.43 27.82 16.72 o -1 -8 1 63.18 63.55 9.98 o 0 -8 1 131.00 112.79 7.64 o 1 -8 1 343.33 339.01 8.24 o 2 -8 1 1769.45 1724.24 25.72 o 3 -8 1 565.83 596.17 17.32 o 4 -8 1 2020.68 1990.42 28.93 o 5 -8 1 50.46 40.07 12.17 o 6 -8 1 253.11 245.95 14.04 o 7 -8 1 2076.46 2073.06 34.27 o 8 -8 1 340.53 401.40 17.55 o 9 -8 1 69.96 103.81 17.74 o 10 -8 1 108.66 141.37 19.94 o 11 -8 1 194.57 244.81 22.28 o 12 -8 1 229.13 246.00 24.58 o -10 -7 1 137.34 118.68 23.42 o -9 -7 1 341.24 318.90 22.27 o -8 -7 1 517.23 519.32 20.94 o -7 -7 1 368.90 370.01 18.18 o -6 -7 1 775.47 799.65 24.15 o -5 -7 1 2556.80 2583.91 34.29 o -4 -7 1 1785.49 1727.64 28.50 o -3 -7 1 1793.93 1754.77 26.56 o -2 -7 1 3415.89 3330.17 31.20 o -1 -7 1 1492.13 1442.89 15.77 o 0 -7 1 3378.91 3289.44 24.56 o 1 -7 1 5757.85 5732.06 50.77 o 2 -7 1 2299.28 2251.49 25.39 o 3 -7 1 426.10 424.26 11.81 o 4 -7 1 1294.42 1224.71 22.99 o 5 -7 1 1728.12 1713.39 26.42 o 6 -7 1 811.00 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