#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212382.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_2212382_Fobs loop_ _publ_author_name 'Lo, Jem-Mau' 'Chen, Mei-Hsun' 'Cheng, Jack' 'Chen, Chun-Yu' 'Lu, Tian-Huey' _publ_section_title ; 3-(4-Bromophenyl)cyclobutanone ; _journal_coeditor_code TK2116 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o656 _journal_page_last o657 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.4751 _cell_length_b 9.4755 _cell_length_c 17.8853 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.7904 _[local]_cod_data_source_file tk2116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' dc22m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 3707.79 3964.61 72.92 o 4 0 0 912.15 1017.31 56.78 o 6 0 0 110.88 148.51 50.35 o 1 1 0 1175.98 1401.23 46.29 o 2 1 0 829.23 894.10 69.14 o 3 1 0 497.84 447.69 33.22 o 4 1 0 113.56 146.62 18.08 o 5 1 0 202.68 180.85 31.08 o 6 1 0 41.51 86.21 35.17 o 0 2 0 362.62 346.69 75.51 o 1 2 0 6294.47 6615.52 435.74 o 2 2 0 1894.85 1922.54 258.75 o 3 2 0 1705.33 1789.92 34.61 o 4 2 0 229.11 266.14 23.89 o 5 2 0 5.92 25.27 30.42 o 6 2 0 2.49 7.13 34.47 o 1 3 0 28.94 38.77 9.19 o 2 3 0 399.02 452.86 21.31 o 3 3 0 44.53 47.74 14.89 o 4 3 0 176.01 162.18 30.98 o 5 3 0 33.86 45.18 33.40 o 6 3 0 6.72 58.41 39.36 o 0 4 0 3904.06 3237.23 791.19 o 1 4 0 552.65 525.83 13.61 o 2 4 0 2828.78 2847.27 152.82 o 3 4 0 40.46 43.98 24.46 o 4 4 0 395.80 443.63 42.50 o 5 4 0 0.15 -20.95 43.21 o 6 4 0 0.34 3.85 36.08 o 1 5 0 94.55 93.89 10.68 o 2 5 0 257.88 250.71 24.67 o 3 5 0 276.79 267.81 28.11 o 4 5 0 12.37 -5.91 30.96 o 5 5 0 21.22 -11.70 33.35 o 6 5 0 0.44 3.68 39.86 o 0 6 0 3040.62 2959.42 47.63 o 1 6 0 576.32 539.82 16.75 o 2 6 0 1799.58 1678.51 55.81 o 3 6 0 145.89 224.89 29.53 o 4 6 0 60.70 70.84 33.02 o 5 6 0 16.74 30.73 36.57 o 1 7 0 289.60 295.94 30.46 o 2 7 0 338.50 332.81 26.65 o 3 7 0 186.34 173.34 28.50 o 4 7 0 2.81 -17.53 31.02 o 5 7 0 15.04 28.69 43.05 o 0 8 0 53.67 54.71 37.50 o 1 8 0 660.76 674.68 32.17 o 2 8 0 1.72 5.21 19.39 o 3 8 0 123.42 150.08 25.17 o 4 8 0 1.49 -17.03 40.39 o 5 8 0 2.83 -40.39 40.39 o 1 9 0 4.16 -0.85 24.66 o 2 9 0 6.87 10.14 22.32 o 3 9 0 25.89 48.05 24.30 o 4 9 0 9.54 18.65 30.98 o 1 10 0 12.75 26.42 41.58 o 2 10 0 200.73 279.46 52.57 o 3 10 0 1.75 16.23 27.70 o 1 11 0 6.43 10.47 44.61 o 2 11 0 0.64 -12.66 39.85 o 1 0 1 4244.36 4917.16 47.78 o 2 0 1 1532.18 1706.20 33.01 o 3 0 1 437.33 454.14 24.11 o 4 0 1 84.67 124.61 24.21 o 5 0 1 78.79 80.21 41.90 o 6 0 1 2.80 10.07 52.99 o -6 1 1 12.47 56.43 36.60 o -5 1 1 88.34 116.45 28.94 o -4 1 1 268.15 303.58 22.29 o -3 1 1 605.95 547.24 46.65 o -2 1 1 2571.44 2413.69 124.56 o -1 1 1 8052.70 8340.29 406.04 o 0 1 1 394.72 422.32 52.81 o 1 1 1 8052.70 8044.18 181.03 o 2 1 1 2571.44 2599.58 182.84 o 3 1 1 605.95 596.18 43.46 o 4 1 1 268.15 227.84 18.00 o 5 1 1 88.34 102.24 32.69 o 6 1 1 12.47 9.58 35.70 o -6 2 1 9.23 -35.99 35.99 o -5 2 1 59.34 85.39 30.58 o -4 2 1 100.54 75.80 25.94 o -3 2 1 302.17 248.23 20.57 o -2 2 1 542.46 600.29 20.46 o -1 2 1 1101.14 1120.85 29.67 o 0 2 1 567.38 565.24 68.22 o 1 2 1 1101.14 1304.76 104.59 o 2 2 1 542.46 568.33 26.88 o 3 2 1 302.17 369.08 16.89 o 4 2 1 100.54 105.26 20.56 o 5 2 1 59.34 63.91 32.87 o 6 2 1 9.23 3.45 36.67 o -6 3 1 5.90 12.43 48.65 o -5 3 1 18.91 51.42 41.09 o -4 3 1 218.30 211.73 30.69 o -3 3 1 147.66 176.78 19.22 o -2 3 1 2948.70 2964.84 79.58 o -1 3 1 627.34 676.26 25.85 o 0 3 1 7808.42 6999.07 1349.40 o 1 3 1 627.34 559.21 42.58 o 2 3 1 2948.70 2912.88 44.11 o 3 3 1 147.66 147.67 13.48 o 4 3 1 218.30 186.44 32.47 o 5 3 1 18.91 38.66 33.29 o 6 3 1 5.90 -25.83 36.70 o -6 4 1 19.54 -6.42 36.11 o -5 4 1 28.03 21.00 29.43 o -4 4 1 130.60 140.55 29.40 o -3 4 1 183.56 155.22 25.61 o -2 4 1 154.72 198.47 16.34 o -1 4 1 707.60 825.28 21.97 o 0 4 1 3.75 0.30 8.15 o 1 4 1 707.60 770.68 27.20 o 2 4 1 154.72 130.47 13.85 o 3 4 1 183.56 176.40 28.96 o 4 4 1 130.60 148.61 31.85 o 5 4 1 28.03 -19.25 31.80 o 6 4 1 19.54 37.50 36.10 o -6 5 1 0.41 -10.11 52.28 o -5 5 1 29.01 61.26 47.39 o -4 5 1 36.44 27.07 30.78 o -3 5 1 704.67 702.43 33.59 o -2 5 1 51.16 55.89 18.63 o -1 5 1 5059.69 4909.64 151.40 o 0 5 1 13.86 4.94 9.31 o 1 5 1 5059.69 4894.35 52.90 o 2 5 1 51.16 55.16 19.83 o 3 5 1 704.66 710.88 41.89 o 4 5 1 36.44 21.85 32.30 o 5 5 1 29.01 52.72 36.38 o 6 5 1 0.41 38.61 39.22 o -5 6 1 42.70 51.94 36.91 o -4 6 1 167.54 163.35 33.73 o -3 6 1 61.85 96.15 26.10 o -2 6 1 83.71 88.01 18.54 o -1 6 1 26.69 21.68 11.80 o 0 6 1 96.18 89.96 11.78 o 1 6 1 26.69 41.03 11.74 o 2 6 1 83.71 66.11 22.79 o 3 6 1 61.85 27.87 27.89 o 4 6 1 167.54 182.29 38.86 o 5 6 1 42.70 34.57 55.04 o -5 7 1 12.18 -58.70 58.70 o -4 7 1 94.01 130.75 30.01 o -3 7 1 47.02 68.51 21.10 o -2 7 1 1234.21 1153.76 36.43 o -1 7 1 183.13 177.09 21.08 o 0 7 1 3684.63 3610.96 111.80 o 1 7 1 183.13 173.48 17.23 o 2 7 1 1234.21 1194.12 63.33 o 3 7 1 47.02 20.49 25.11 o 4 7 1 94.01 65.86 36.34 o 5 7 1 12.18 -60.08 77.69 o -5 8 1 10.04 -42.81 52.61 o -4 8 1 13.03 5.29 29.33 o -3 8 1 107.04 98.87 25.22 o -2 8 1 27.41 41.29 21.11 o -1 8 1 270.48 231.23 24.04 o 0 8 1 10.40 -1.28 23.67 o 1 8 1 270.48 281.58 22.82 o 2 8 1 27.41 22.83 19.74 o 3 8 1 107.04 114.76 24.46 o 4 8 1 13.03 19.62 33.91 o 5 8 1 10.04 52.24 59.52 o -4 9 1 7.82 1.66 26.16 o -3 9 1 123.16 168.71 34.61 o -2 9 1 198.65 208.35 25.77 o -1 9 1 537.36 609.89 31.76 o 0 9 1 56.65 70.95 39.03 o 1 9 1 537.36 573.94 29.07 o 2 9 1 198.65 236.37 25.38 o 3 9 1 123.16 149.22 26.04 o 4 9 1 7.82 41.96 30.92 o -3 10 1 3.29 12.85 26.96 o -2 10 1 40.57 52.29 24.06 o -1 10 1 14.71 5.29 40.94 o 0 10 1 1.17 -8.51 59.37 o 1 10 1 14.71 20.76 44.42 o 2 10 1 40.57 46.44 25.43 o 3 10 1 3.29 5.65 26.64 o -2 11 1 115.83 96.08 45.50 o -1 11 1 155.04 216.49 49.28 o 0 11 1 127.75 149.83 50.36 o 1 11 1 155.04 150.96 50.26 o 2 11 1 115.83 216.05 48.30 o 0 0 2 3466.71 4278.57 248.71 o 1 0 2 1674.97 1821.33 80.03 o 2 0 2 6318.63 6714.28 404.54 o 3 0 2 42.81 43.80 15.45 o 4 0 2 149.78 230.14 45.75 o 5 0 2 61.38 56.51 26.76 o 6 0 2 18.57 97.12 57.89 o -6 1 2 1.93 48.37 33.64 o -5 1 2 32.56 -3.34 26.09 o -4 1 2 189.62 190.29 26.40 o -3 1 2 913.90 969.29 50.30 o -2 1 2 176.12 184.75 12.28 o -1 1 2 1080.32 920.31 50.65 o 0 1 2 7.43 11.86 4.50 o 1 1 2 1080.32 1155.48 45.77 o 2 1 2 176.12 173.32 24.45 o 3 1 2 913.90 839.91 56.42 o 4 1 2 189.62 178.30 23.96 o 5 1 2 32.56 44.72 22.79 o 6 1 2 1.93 8.88 38.27 o -6 2 2 0.16 35.44 36.94 o -5 2 2 33.97 43.63 45.31 o -4 2 2 35.13 35.65 20.22 o -3 2 2 957.45 943.59 37.45 o -2 2 2 550.57 485.13 16.71 o -1 2 2 6059.25 5810.56 221.23 o 0 2 2 652.03 724.31 19.32 o 1 2 2 6059.24 6940.37 436.21 o 2 2 2 550.57 602.14 47.28 o 3 2 2 957.45 1114.33 108.57 o 4 2 2 35.13 22.96 23.10 o 5 2 2 33.97 5.06 32.66 o 6 2 2 0.16 11.37 41.56 o -6 3 2 6.30 53.86 49.74 o -5 3 2 4.52 2.30 29.52 o -4 3 2 60.02 52.65 25.99 o -3 3 2 19.90 21.50 16.46 o -2 3 2 1135.22 1052.23 41.31 o -1 3 2 999.35 1022.74 21.54 o 0 3 2 29.69 20.28 9.29 o 1 3 2 999.35 981.33 30.99 o 2 3 2 1135.22 1282.66 153.48 o 3 3 2 19.90 -4.51 17.87 o 4 3 2 60.03 51.99 43.22 o 5 3 2 4.52 43.49 54.85 o 6 3 2 6.30 -15.77 62.31 o -6 4 2 11.44 34.79 52.57 o -5 4 2 3.04 -9.36 29.20 o -4 4 2 93.19 140.20 32.10 o -3 4 2 239.97 235.73 20.13 o -2 4 2 1416.98 1293.65 71.92 o -1 4 2 1229.04 1129.04 21.70 o 0 4 2 8509.25 7536.94 1079.78 o 1 4 2 1229.04 1302.26 36.46 o 2 4 2 1416.98 1550.11 69.85 o 3 4 2 239.97 193.76 42.30 o 4 4 2 93.19 139.36 31.94 o 5 4 2 3.04 -0.97 52.81 o 6 4 2 11.44 20.08 42.76 o -6 5 2 1.80 10.19 36.37 o -5 5 2 42.90 31.77 32.60 o -4 5 2 4.90 23.53 29.51 o -3 5 2 311.70 309.00 23.84 o -2 5 2 100.50 110.62 14.87 o -1 5 2 258.96 284.95 10.48 o 0 5 2 272.85 274.39 13.31 o 1 5 2 258.96 258.97 18.13 o 2 5 2 100.50 139.05 18.17 o 3 5 2 311.70 315.35 35.76 o 4 5 2 4.90 27.74 31.50 o 5 5 2 42.90 48.76 38.13 o 6 5 2 1.80 24.57 42.62 o -5 6 2 45.24 81.95 37.58 o -4 6 2 221.41 190.64 29.17 o -3 6 2 404.26 396.07 26.52 o -2 6 2 811.17 812.43 57.05 o -1 6 2 1601.54 1453.37 23.65 o 0 6 2 2165.38 2112.47 36.95 o 1 6 2 1601.54 1661.01 40.55 o 2 6 2 811.17 750.47 34.75 o 3 6 2 404.26 484.70 39.27 o 4 6 2 221.41 199.14 41.70 o 5 6 2 45.24 39.89 55.17 o -5 7 2 15.06 41.41 64.41 o -4 7 2 70.14 63.33 27.94 o -3 7 2 83.09 101.72 21.74 o -2 7 2 204.77 230.80 24.42 o -1 7 2 366.86 371.06 24.09 o 0 7 2 75.06 87.67 14.35 o 1 7 2 366.86 374.78 20.33 o 2 7 2 204.77 172.85 27.42 o 3 7 2 83.09 75.14 32.49 o 4 7 2 70.14 45.85 36.07 o 5 7 2 15.06 5.52 40.45 o -5 8 2 29.13 -14.85 53.54 o -4 8 2 19.49 36.27 29.99 o -3 8 2 164.43 176.41 25.94 o -2 8 2 317.79 324.52 26.31 o -1 8 2 1343.17 1388.39 51.94 o 0 8 2 14.95 33.97 22.21 o 1 8 2 1343.17 1230.08 42.38 o 2 8 2 317.79 293.96 32.68 o 3 8 2 164.43 150.36 28.73 o 4 8 2 19.49 25.55 35.88 o 5 8 2 29.13 11.09 68.49 o -4 9 2 17.63 32.14 32.33 o -3 9 2 55.07 53.13 30.75 o -2 9 2 43.20 5.94 23.55 o -1 9 2 7.58 27.16 21.66 o 0 9 2 34.77 -10.68 40.18 o 1 9 2 7.58 47.21 24.60 o 2 9 2 43.20 83.57 22.49 o 3 9 2 55.07 91.43 24.63 o 4 9 2 17.63 38.86 31.65 o -3 10 2 9.74 31.46 27.78 o -2 10 2 238.43 215.85 30.03 o -1 10 2 16.86 -1.16 39.03 o 0 10 2 652.26 689.50 58.37 o 1 10 2 16.86 48.12 43.41 o 2 10 2 238.43 267.15 34.68 o 3 10 2 9.74 6.56 24.93 o -2 11 2 12.57 62.23 44.23 o -1 11 2 24.81 -5.21 41.31 o 0 11 2 4.06 4.29 45.54 o 1 11 2 24.81 8.11 60.65 o 2 11 2 12.57 -24.67 60.61 o 1 0 3 5387.94 5558.12 326.12 o 2 0 3 722.12 833.47 26.43 o 3 0 3 115.98 147.11 20.82 o 4 0 3 359.58 379.72 51.82 o 5 0 3 98.21 71.71 29.14 o 6 0 3 124.56 137.07 61.29 o -6 1 3 3.81 24.95 47.03 o -5 1 3 83.26 78.80 24.76 o -4 1 3 168.65 188.75 26.90 o -3 1 3 2106.71 1934.04 189.64 o -2 1 3 2073.69 2118.78 42.25 o -1 1 3 12693.49 11674.20 655.26 o 0 1 3 3608.68 4094.08 277.58 o 1 1 3 12693.49 10756.68 506.51 o 2 1 3 2073.69 2140.47 132.73 o 3 1 3 2106.71 2056.02 139.48 o 4 1 3 168.65 189.12 21.73 o 5 1 3 83.26 103.80 33.10 o 6 1 3 3.81 15.00 37.45 o -6 2 3 10.85 17.61 56.48 o -5 2 3 79.69 58.19 24.28 o -4 2 3 56.56 86.51 21.62 o -3 2 3 1158.04 1129.05 56.19 o -2 2 3 327.72 299.48 13.39 o -1 2 3 206.93 183.93 10.86 o 0 2 3 26.74 30.63 9.69 o 1 2 3 206.94 204.84 13.83 o 2 2 3 327.72 409.81 21.84 o 3 2 3 1158.04 1273.85 69.40 o 4 2 3 56.56 53.52 21.42 o 5 2 3 79.69 94.62 60.53 o 6 2 3 10.85 3.20 44.18 o -6 3 3 2.44 10.80 58.44 o -5 3 3 13.12 21.43 24.80 o -4 3 3 55.99 62.55 23.66 o -3 3 3 117.72 113.85 18.13 o -2 3 3 2419.86 2248.63 86.85 o -1 3 3 1536.53 1541.42 37.10 o 0 3 3 7337.37 7511.25 293.19 o 1 3 3 1536.53 1585.18 60.28 o 2 3 3 2419.86 2298.55 152.23 o 3 3 3 117.72 175.78 22.49 o 4 3 3 55.99 144.78 48.49 o 5 3 3 13.12 99.29 51.80 o 6 3 3 2.44 5.06 43.08 o -6 4 3 8.10 36.20 39.25 o -5 4 3 12.37 27.51 42.65 o -4 4 3 48.45 49.25 23.00 o -3 4 3 205.03 171.13 17.19 o -2 4 3 770.59 853.98 29.64 o -1 4 3 627.67 634.73 18.10 o 0 4 3 474.27 489.45 15.77 o 1 4 3 627.67 696.67 19.06 o 2 4 3 770.58 847.43 71.64 o 3 4 3 205.03 165.86 43.01 o 4 4 3 48.45 77.67 44.73 o 5 4 3 12.37 7.93 37.68 o 6 4 3 8.10 -44.38 44.38 o -6 5 3 4.01 8.32 38.31 o -5 5 3 59.45 15.27 31.58 o -4 5 3 42.94 43.40 19.77 o -3 5 3 783.22 781.89 39.11 o -2 5 3 101.76 74.46 14.76 o -1 5 3 3835.27 3903.93 77.77 o 0 5 3 15.00 42.70 12.41 o 1 5 3 3835.27 3827.35 98.47 o 2 5 3 101.76 136.26 19.80 o 3 5 3 783.22 854.84 69.72 o 4 5 3 42.94 75.15 49.48 o 5 5 3 59.45 84.99 40.63 o 6 5 3 4.01 15.88 46.40 o -5 6 3 3.79 9.78 36.65 o -4 6 3 70.49 48.55 25.86 o -3 6 3 53.47 58.50 18.03 o -2 6 3 151.90 153.77 18.05 o -1 6 3 155.69 163.37 12.77 o 0 6 3 203.73 205.35 14.09 o 1 6 3 155.69 178.61 19.64 o 2 6 3 151.90 115.62 32.37 o 3 6 3 53.47 64.72 58.13 o 4 6 3 70.49 57.06 37.14 o 5 6 3 3.79 -17.46 43.13 o -5 7 3 3.01 28.05 42.18 o -4 7 3 60.03 90.29 30.21 o -3 7 3 103.72 102.96 22.58 o -2 7 3 461.39 416.03 26.99 o -1 7 3 386.36 365.77 26.04 o 0 7 3 928.00 848.26 22.09 o 1 7 3 386.36 417.50 25.61 o 2 7 3 461.39 537.96 34.02 o 3 7 3 103.72 114.86 28.90 o 4 7 3 60.03 24.03 39.51 o 5 7 3 3.01 -19.92 45.66 o -5 8 3 7.89 -19.10 60.97 o -4 8 3 5.11 -11.64 29.70 o -3 8 3 33.18 60.48 24.74 o -2 8 3 54.64 34.75 21.97 o -1 8 3 17.21 33.06 20.40 o 0 8 3 25.49 60.58 26.67 o 1 8 3 17.22 33.61 19.51 o 2 8 3 54.64 91.57 26.65 o 3 8 3 33.18 18.19 27.86 o 4 8 3 5.11 2.67 35.35 o 5 8 3 7.89 -44.79 71.10 o -4 9 3 16.25 46.68 33.85 o -3 9 3 107.42 104.55 31.67 o -2 9 3 18.77 -7.77 23.05 o -1 9 3 320.35 309.23 31.60 o 0 9 3 602.88 564.68 49.73 o 1 9 3 320.35 319.01 33.09 o 2 9 3 18.77 21.04 21.60 o 3 9 3 107.42 108.93 31.34 o 4 9 3 16.25 27.51 39.37 o -3 10 3 1.71 45.70 32.73 o -2 10 3 51.97 48.91 26.14 o -1 10 3 55.02 39.45 39.36 o 0 10 3 49.97 93.89 42.34 o 1 10 3 55.02 93.60 43.10 o 2 10 3 51.97 25.49 29.02 o 3 10 3 1.71 30.73 29.64 o -2 11 3 31.48 95.15 70.59 o -1 11 3 181.34 194.58 51.29 o 0 11 3 207.85 181.64 48.37 o 1 11 3 181.34 257.71 51.68 o 2 11 3 31.48 52.33 43.17 o 0 0 4 3045.77 3005.20 176.23 o 1 0 4 7787.51 7782.43 82.07 o 2 0 4 3033.04 3078.35 228.58 o 3 0 4 103.10 90.54 20.30 o 4 0 4 159.78 206.73 27.85 o 5 0 4 21.60 -16.20 28.05 o 6 0 4 8.20 8.16 53.60 o -6 1 4 7.14 80.27 39.45 o -5 1 4 13.56 38.45 22.81 o -4 1 4 219.70 169.65 22.06 o -3 1 4 85.86 105.04 24.38 o -2 1 4 998.26 868.82 62.55 o -1 1 4 2540.06 2566.71 44.28 o 0 1 4 9305.04 9700.60 616.59 o 1 1 4 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