#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210999.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_2210999_Fobs loop_ _publ_author_name 'Periasamy, M.' 'Anjana, L.' 'Athimoolam, S.' 'Ponnuswamy, A.' 'Natarajan, S.' _publ_section_title ; 3-Bromo-2-ethoxy-2-phenylcyclohexan-1-one oxime ; _journal_coeditor_code FL2066 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5116 _journal_page_last o5118 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.860 _cell_angle_gamma 90.000 _cell_length_a 25.6500 _cell_length_b 7.5410 _cell_length_c 15.7970 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8419 _[local]_cod_data_source_file fl2066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jela in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.39 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 78068.74 68228.99 150.44 o 6 0 0 66341.16 62016.57 178.06 o 8 0 0 17282.67 17395.16 117.56 o 10 0 0 32201.91 32168.45 173.15 o 12 0 0 8242.12 7797.79 107.40 o 14 0 0 2325.04 2389.28 72.80 o 16 0 0 5346.83 4944.98 116.09 o 18 0 0 6974.51 6886.48 143.22 o 20 0 0 16.80 12.95 104.77 o 22 0 0 1292.20 1256.45 81.82 o 24 0 0 9.59 46.65 122.64 o 26 0 0 13.88 68.54 139.94 o 28 0 0 198.11 103.22 156.50 o 1 1 0 32842.04 32376.06 124.90 o 3 1 0 5704.39 5831.42 41.48 o 5 1 0 947.96 1013.28 21.56 o 7 1 0 115.30 147.79 19.07 o 9 1 0 4307.14 4796.05 55.03 o 11 1 0 744.50 654.98 25.81 o 13 1 0 2565.38 2714.76 90.26 o 15 1 0 127.15 63.41 51.59 o 17 1 0 441.08 474.99 85.30 o 19 1 0 261.04 287.31 89.81 o 21 1 0 157.98 224.11 79.36 o 23 1 0 121.52 49.97 88.95 o 25 1 0 72.52 -57.83 97.15 o 27 1 0 129.51 99.70 105.78 o 29 1 0 155.96 146.17 105.59 o 0 2 0 38545.41 39240.78 150.52 o 2 2 0 407.93 387.04 26.23 o 4 2 0 79.87 55.99 42.22 o 6 2 0 30551.50 31114.33 159.04 o 8 2 0 961.96 991.49 35.33 o 10 2 0 13413.63 13827.31 132.89 o 12 2 0 2133.77 2130.87 68.62 o 14 2 0 14.24 27.96 46.81 o 16 2 0 2384.46 2517.50 73.13 o 18 2 0 1849.11 2059.79 73.29 o 20 2 0 163.71 186.92 111.09 o 22 2 0 2508.57 2308.36 95.02 o 24 2 0 518.46 694.96 86.49 o 26 2 0 134.17 131.09 142.65 o 28 2 0 105.50 244.06 158.47 o 1 3 0 21181.08 21542.62 142.48 o 3 3 0 1175.84 1364.59 41.15 o 5 3 0 17299.62 16866.62 135.60 o 7 3 0 17554.29 17636.43 149.70 o 9 3 0 3989.95 4083.27 93.13 o 11 3 0 9136.46 8729.84 129.29 o 13 3 0 1737.49 1650.46 60.34 o 15 3 0 1690.52 1523.71 66.00 o 17 3 0 1140.33 1106.26 70.18 o 19 3 0 2250.72 2322.79 84.44 o 21 3 0 14.15 -122.73 122.73 o 23 3 0 1206.93 1231.53 92.48 o 25 3 0 22.04 132.73 139.70 o 27 3 0 6.79 34.10 150.27 o 0 4 0 54.95 118.87 35.74 o 2 4 0 10.11 -59.44 59.44 o 4 4 0 135.42 162.82 37.38 o 6 4 0 263.01 223.24 40.74 o 8 4 0 307.87 357.52 49.52 o 10 4 0 5063.26 5247.74 121.50 o 12 4 0 359.41 373.51 58.45 o 14 4 0 1454.36 1387.13 70.26 o 16 4 0 6.27 180.03 102.31 o 18 4 0 36.62 -46.24 111.99 o 20 4 0 156.36 54.11 127.73 o 22 4 0 344.58 336.70 89.44 o 24 4 0 55.78 -72.96 146.34 o 26 4 0 2.48 -163.80 163.80 o 1 5 0 7101.61 7113.24 129.04 o 3 5 0 455.96 494.51 53.62 o 5 5 0 4271.15 4540.98 114.20 o 7 5 0 2463.25 2447.40 75.34 o 9 5 0 53.76 162.49 89.93 o 11 5 0 39.54 118.05 95.92 o 13 5 0 3170.28 3101.29 92.89 o 15 5 0 7.84 -72.55 107.89 o 17 5 0 956.75 1170.13 83.62 o 19 5 0 6.89 113.63 124.86 o 21 5 0 43.52 200.04 142.16 o 23 5 0 95.16 27.63 153.80 o 0 6 0 4739.23 4447.19 116.74 o 2 6 0 1652.66 1674.56 72.96 o 4 6 0 1218.28 1180.13 71.00 o 6 6 0 6281.22 6313.75 153.88 o 8 6 0 53.54 187.33 104.12 o 10 6 0 595.87 588.30 75.75 o 12 6 0 2519.92 2613.25 92.39 o 14 6 0 587.08 535.34 83.29 o 16 6 0 2461.49 2415.02 101.82 o 18 6 0 60.81 174.13 137.65 o 20 6 0 20.51 252.01 150.19 o 1 7 0 113.84 138.30 114.36 o 3 7 0 45.88 -118.55 118.55 o 5 7 0 579.80 488.04 79.93 o 7 7 0 203.28 112.97 124.61 o 9 7 0 0.16 74.36 126.09 o 11 7 0 25.79 72.55 129.70 o 13 7 0 40.79 89.28 135.02 o 15 7 0 87.09 87.64 141.66 o 17 7 0 2.60 -153.63 153.63 o 0 8 0 255.28 58.62 139.94 o 2 8 0 177.69 225.86 89.85 o 4 8 0 43.22 -13.45 136.50 o 6 8 0 1491.20 1669.64 101.74 o 8 8 0 128.04 121.42 138.96 o 10 8 0 313.77 255.37 98.30 o 12 8 0 486.34 545.02 103.87 o -29 1 1 2.91 101.33 213.73 o -27 1 1 473.54 497.97 69.99 o -25 1 1 79.94 55.33 95.41 o -23 1 1 32.62 17.58 84.46 o -21 1 1 1603.43 1740.45 59.87 o -19 1 1 538.03 614.84 46.48 o -17 1 1 69.30 -0.64 59.84 o -15 1 1 6060.36 6171.25 82.57 o -13 1 1 13764.33 13407.58 98.75 o -11 1 1 6009.83 6782.63 95.18 o -9 1 1 13004.67 13303.31 79.74 o -7 1 1 76602.04 75326.43 621.09 o -5 1 1 24423.78 24583.04 125.19 o -3 1 1 2494.58 2802.69 29.24 o -1 1 1 7791.81 7674.09 115.14 o 1 1 1 264.76 276.63 14.06 o 3 1 1 17512.98 17456.49 450.41 o 5 1 1 261.46 303.67 30.66 o 7 1 1 189.46 126.25 19.65 o 9 1 1 15287.07 14676.85 477.26 o 11 1 1 7836.49 8065.35 246.93 o 13 1 1 1121.82 990.25 74.64 o 15 1 1 7429.08 7297.60 91.33 o 17 1 1 63.02 121.63 62.80 o 19 1 1 217.06 198.89 73.99 o 21 1 1 1120.73 1246.77 59.43 o 23 1 1 495.14 526.42 69.27 o 25 1 1 124.05 146.04 97.69 o 27 1 1 108.91 69.65 106.20 o -28 2 1 13.16 -154.37 154.37 o -26 2 1 545.21 494.51 97.15 o -24 2 1 444.79 436.31 87.06 o -22 2 1 318.48 38.29 119.78 o -20 2 1 2780.90 2805.83 85.51 o -18 2 1 2525.60 2476.84 74.11 o -16 2 1 1802.22 1887.88 63.78 o -14 2 1 4715.33 4801.51 105.35 o -12 2 1 5280.90 5060.25 98.71 o -10 2 1 1238.19 1410.66 43.20 o -8 2 1 64275.04 64544.89 242.26 o -6 2 1 1817.51 1743.10 48.86 o -4 2 1 1380.63 1469.44 44.19 o -2 2 1 13366.93 13661.46 96.25 o 0 2 1 9617.88 10154.70 101.74 o 2 2 1 52452.06 51283.18 178.97 o 4 2 1 8226.05 8160.39 85.18 o 6 2 1 2688.77 2866.17 64.85 o 8 2 1 19322.31 19154.65 144.78 o 10 2 1 14491.30 14233.20 139.94 o 12 2 1 5.43 95.43 64.36 o 14 2 1 3051.25 3177.78 87.97 o 16 2 1 3321.74 3282.64 100.26 o 18 2 1 582.24 509.19 67.06 o 20 2 1 575.48 666.18 76.98 o 22 2 1 1168.49 1227.35 85.75 o 24 2 1 1.59 -133.55 133.55 o 26 2 1 220.88 193.23 146.75 o 28 2 1 24.03 -157.32 157.32 o -27 3 1 8.68 -134.12 151.17 o -25 3 1 1.03 -135.68 139.29 o -23 3 1 869.40 797.85 88.70 o -21 3 1 332.67 393.84 79.60 o -19 3 1 1066.78 969.11 77.06 o -17 3 1 14.26 5.16 95.10 o -15 3 1 528.27 580.92 59.44 o -13 3 1 697.00 701.27 53.37 o -11 3 1 3634.17 3825.93 96.66 o -9 3 1 844.84 916.89 41.89 o -7 3 1 186.87 161.26 34.51 o -5 3 1 1.32 -43.53 48.86 o -3 3 1 1281.80 1260.23 38.20 o -1 3 1 8.80 16.48 45.42 o 1 3 1 99.12 76.90 47.71 o 3 3 1 130.80 137.48 29.76 o 5 3 1 3485.44 3641.39 79.03 o 7 3 1 5355.59 5602.97 97.15 o 9 3 1 2703.57 2662.03 75.75 o 11 3 1 2352.46 2308.94 64.36 o 13 3 1 116.43 129.04 78.62 o 15 3 1 1076.31 1074.78 65.83 o 17 3 1 451.29 448.36 68.95 o 19 3 1 1.62 -49.68 110.27 o 21 3 1 593.50 458.20 86.00 o 23 3 1 65.52 103.54 132.56 o 25 3 1 1.23 -148.31 148.31 o 27 3 1 57.66 166.34 154.62 o -26 4 1 82.73 84.28 154.13 o -24 4 1 235.43 142.65 145.93 o -22 4 1 25.43 -70.26 131.25 o -20 4 1 870.23 1075.52 87.06 o -18 4 1 1089.97 1215.63 77.55 o -16 4 1 91.45 140.60 102.56 o -14 4 1 15641.41 15182.47 191.43 o -12 4 1 3130.25 3287.64 96.25 o -10 4 1 4242.06 4443.42 113.79 o -8 4 1 19544.12 20142.78 183.15 o -6 4 1 8458.54 8471.92 122.48 o -4 4 1 7726.53 8168.18 116.50 o -2 4 1 21011.04 21357.10 168.39 o 0 4 1 5196.31 5295.16 69.62 o 2 4 1 8717.85 8921.59 118.55 o 4 4 1 13432.01 13578.82 143.39 o 6 4 1 3868.31 3875.28 97.64 o 8 4 1 9554.29 9384.05 138.55 o 10 4 1 5270.20 5387.44 122.07 o 12 4 1 607.78 611.09 60.83 o 14 4 1 1284.30 1325.40 69.85 o 16 4 1 3732.77 3675.33 109.36 o 18 4 1 49.18 -88.38 117.97 o 20 4 1 253.30 285.71 85.59 o 22 4 1 692.62 780.47 95.59 o 24 4 1 61.49 -105.43 152.32 o -23 5 1 381.82 258.49 151.83 o -21 5 1 119.08 246.52 139.70 o -19 5 1 596.24 672.58 87.72 o -17 5 1 38.95 114.28 117.97 o -15 5 1 632.30 554.53 74.28 o -13 5 1 2280.86 2289.34 79.69 o -11 5 1 890.94 949.68 68.37 o -9 5 1 2499.24 2475.28 78.78 o -7 5 1 2145.82 1851.40 67.39 o -5 5 1 256.57 246.36 54.52 o -3 5 1 3738.55 3568.75 94.03 o -1 5 1 6044.77 6009.52 121.99 o 1 5 1 3.41 11.56 76.74 o 3 5 1 8713.94 8632.03 139.78 o 5 5 1 2235.37 2198.34 65.59 o 7 5 1 10.08 -24.02 86.16 o 9 5 1 2048.95 2034.46 72.55 o 11 5 1 2282.77 2293.11 78.21 o 13 5 1 111.60 140.84 103.13 o 15 5 1 210.75 120.02 117.48 o 17 5 1 1025.96 997.06 85.34 o 19 5 1 204.50 198.48 87.72 o 21 5 1 1137.55 1136.84 104.20 o 23 5 1 12.18 -88.05 155.03 o -22 6 1 120.44 122.40 159.04 o -20 6 1 248.83 -45.42 150.19 o -18 6 1 33.28 -11.07 138.47 o -16 6 1 110.38 126.25 126.42 o -14 6 1 514.35 627.57 80.59 o -12 6 1 351.92 356.46 78.46 o -10 6 1 325.24 271.20 71.90 o -8 6 1 639.81 626.51 71.41 o -6 6 1 1558.84 1552.49 76.00 o -4 6 1 1204.71 1305.40 70.01 o -2 6 1 584.42 510.67 65.26 o 0 6 1 395.18 407.41 45.45 o 2 6 1 161.53 300.79 61.90 o 4 6 1 753.67 859.25 68.04 o 6 6 1 325.25 426.96 67.31 o 8 6 1 623.08 746.44 71.16 o 10 6 1 1336.50 1207.43 81.49 o 12 6 1 74.19 -13.77 116.41 o 14 6 1 1129.86 1093.56 88.54 o 16 6 1 257.87 233.48 90.84 o 18 6 1 8.12 -114.45 144.86 o 20 6 1 34.99 241.27 150.60 o -17 7 1 1.89 6.15 149.78 o -15 7 1 203.11 95.34 143.80 o -13 7 1 958.08 891.39 95.26 o -11 7 1 111.66 81.82 130.76 o -9 7 1 381.59 432.62 84.36 o -7 7 1 2696.42 2678.43 95.02 o -5 7 1 194.98 -18.28 121.58 o -3 7 1 3036.73 3000.78 91.98 o -1 7 1 4257.19 4125.49 133.22 o 1 7 1 100.74 123.38 115.27 o 3 7 1 2750.82 2689.17 92.39 o 5 7 1 1965.55 1993.31 89.77 o 7 7 1 3.41 102.23 120.84 o 9 7 1 3249.10 3182.95 103.87 o 11 7 1 410.07 162.65 139.37 o 13 7 1 135.27 -2.79 145.19 o 15 7 1 725.46 619.70 99.94 o 17 7 1 333.33 -137.65 164.05 o -12 8 1 21.15 103.63 150.44 o -10 8 1 40.11 35.50 142.65 o -8 8 1 212.82 256.36 142.16 o -6 8 1 64.63 263.57 89.69 o -4 8 1 510.13 387.28 91.33 o -2 8 1 577.24 492.06 92.07 o 0 8 1 374.39 385.72 64.05 o 2 8 1 312.61 273.08 138.22 o 4 8 1 79.09 37.88 140.76 o 6 8 1 2.29 47.14 138.22 o 8 8 1 334.50 401.22 94.36 o 10 8 1 60.27 -68.95 149.86 o 12 8 1 3.93 108.54 149.53 o -30 0 2 704.16 487.71 111.82 o -28 0 2 614.01 498.20 102.56 o -26 0 2 429.43 542.23 89.77 o -24 0 2 329.16 399.74 82.23 o -22 0 2 730.45 717.75 78.13 o -20 0 2 4499.03 4096.14 118.55 o -18 0 2 3853.67 4104.01 121.25 o -16 0 2 4988.85 5062.95 114.45 o -14 0 2 8032.35 7946.26 118.05 o -12 0 2 84.44 31.07 55.83 o -10 0 2 27308.89 27163.30 162.57 o -8 0 2 93.63 78.87 46.89 o -6 0 2 12306.55 12388.36 89.28 o -4 0 2 30604.76 29223.67 109.45 o -2 0 2 49518.65 47301.08 118.96 o 0 0 2 5801.05 5763.42 35.21 o 2 0 2 175047.73 145403.61 232.09 o 4 0 2 28656.79 29510.19 125.51 o 6 0 2 8886.63 7852.71 82.47 o 8 0 2 38877.41 39758.42 185.52 o 10 0 2 3752.07 3865.28 80.75 o 12 0 2 2325.32 2126.36 62.22 o 14 0 2 1870.26 1839.67 56.81 o 16 0 2 868.05 1008.87 60.83 o 18 0 2 2319.53 2512.91 76.82 o 20 0 2 77.17 12.54 114.69 o 22 0 2 448.49 438.85 83.21 o 24 0 2 101.75 231.11 135.93 o 26 0 2 217.19 237.01 98.05 o 28 0 2 1.40 3.20 152.98 o -29 1 2 0.37 114.68 162.69 o -27 1 2 282.92 322.71 80.07 o -25 1 2 438.22 488.54 63.23 o -23 1 2 683.01 752.80 57.97 o -21 1 2 83.40 5.88 78.55 o -19 1 2 316.92 241.64 53.61 o -17 1 2 432.54 469.07 40.19 o -15 1 2 2188.36 2197.83 48.72 o -13 1 2 13.04 33.92 64.56 o -11 1 2 4004.23 3881.19 57.44 o -9 1 2 7725.73 7759.75 64.66 o -7 1 2 2774.86 2755.20 43.01 o -5 1 2 54946.42 51793.18 836.01 o -3 1 2 370.49 384.81 28.04 o -1 1 2 5939.06 5964.99 124.33 o 1 1 2 28895.66 28081.07 644.87 o 3 1 2 41748.47 40737.23 714.68 o 5 1 2 2584.64 2680.20 115.27 o 7 1 2 3241.98 3414.94 83.91 o 9 1 2 1490.68 1463.71 33.86 o 11 1 2 2440.28 2624.64 155.81 o 13 1 2 158.65 130.62 49.16 o 15 1 2 443.39 448.06 38.92 o 17 1 2 75.12 113.31 66.93 o 19 1 2 1029.75 1069.64 56.81 o 21 1 2 43.86 37.73 136.42 o 23 1 2 139.82 85.26 119.04 o 25 1 2 5.94 30.13 98.65 o 27 1 2 3.61 197.08 109.97 o -28 2 2 43.56 37.79 156.34 o -26 2 2 54.08 197.66 136.50 o -24 2 2 841.90 625.52 88.29 o -22 2 2 1012.59 916.31 81.65 o -20 2 2 4774.71 4958.43 145.85 o -18 2 2 799.93 942.79 65.42 o -16 2 2 972.27 878.11 57.63 o -14 2 2 3795.10 3712.71 98.46 o -12 2 2 58.58 56.40 61.08 o -10 2 2 979.06 799.41 36.73 o -8 2 2 2678.69 2668.18 66.82 o -6 2 2 487.68 486.15 28.86 o -4 2 2 43308.26 43832.34 172.82 o -2 2 2 5526.75 5988.04 72.55 o 0 2 2 52861.49 51971.81 1174.39 o 2 2 2 29863.15 29057.00 143.22 o 4 2 2 2587.09 2694.66 61.49 o 6 2 2 283.62 342.11 29.68 o 8 2 2 14526.35 14020.54 130.27 o 10 2 2 1505.29 1565.94 47.55 o 12 2 2 1692.89 1567.98 54.44 o 14 2 2 2862.38 2884.78 88.29 o 16 2 2 502.63 621.42 61.16 o 18 2 2 933.42 1019.20 71.73 o 20 2 2 302.37 311.94 76.33 o 22 2 2 23.14 -127.97 127.97 o 24 2 2 121.17 5.49 137.40 o 26 2 2 71.82 -3.03 152.40 o -27 3 2 139.86 66.49 149.62 o -25 3 2 1.85 181.10 132.32 o -23 3 2 226.87 131.25 130.11 o -21 3 2 2783.48 2753.61 93.21 o -19 3 2 75.89 159.70 106.58 o -17 3 2 3392.96 3372.73 93.79 o -15 3 2 3623.78 3756.24 97.56 o -13 3 2 334.81 398.84 50.09 o -11 3 2 817.96 670.45 43.04 o -9 3 2 137.44 83.95 58.78 o -7 3 2 3212.08 3682.71 82.56 o -5 3 2 29103.94 28550.68 171.26 o -3 3 2 5688.44 6178.15 86.98 o -1 3 2 815.98 751.86 33.20 o 1 3 2 36738.98 35863.54 186.26 o 3 3 2 6311.72 5993.37 89.20 o 5 3 2 5998.33 5948.19 94.03 o 7 3 2 4639.11 4508.76 92.31 o 9 3 2 9723.85 9632.05 132.40 o 11 3 2 5520.58 5841.21 118.14 o 13 3 2 7870.27 7889.61 140.60 o 15 3 2 1101.59 1098.15 66.90 o 17 3 2 1040.14 1046.83 75.92 o 19 3 2 1211.54 1245.06 85.92 o 21 3 2 4.24 -30.42 129.61 o 23 3 2 12.22 -8.28 137.81 o 25 3 2 207.74 134.12 156.26 o -26 4 2 7.88 -154.04 154.04 o -24 4 2 271.54 367.11 93.38 o -22 4 2 1.08 -33.28 130.02 o -20 4 2 140.89 231.60 123.22 o -18 4 2 547.22 517.72 73.37 o -16 4 2 2341.67 2168.09 78.87 o -14 4 2 272.16 288.90 60.99 o -12 4 2 115.69 238.81 54.52 o -10 4 2 166.05 148.39 80.51 o -8 4 2 4.59 61.24 72.64 o -6 4 2 2313.49 2327.71 66.32 o -4 4 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