#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205758.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_2205758_Fobs loop_ _publ_author_name 'Hempel, Andrew' 'Camerman, Norman' 'Mastropaolo, Donald' 'Camerman, Arthur' _publ_section_title ; Felbamate: a carbamate-type anticonvulsant ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1381 _journal_page_last o1383 _journal_volume 61 _journal_year 2005 _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 101.470 _cell_angle_gamma 90.000 _cell_length_a 8.3940 _cell_length_b 5.1580 _cell_length_c 26.9720 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8507 _[local]_cod_data_source_file lh6403FBMsup2.hkl _[local]_cod_data_source_block FBM #BEGIN Tags that were not found in dictionaries: _shelx_title ' *** Felbamate (Fel) * P2(1)/c * Z=4 * C11 H14 N2 O4 ***' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.54 _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 2045.93 1857.26 83.08 o 2 0 0 470.32 467.40 21.57 o 3 0 0 2030.38 2025.45 90.89 o 4 0 0 1183.77 1210.21 55.87 o 5 0 0 20.23 21.58 1.95 o 6 0 0 922.57 958.54 44.51 o 7 0 0 87.31 90.11 5.09 o 8 0 0 98.10 89.39 5.02 o 9 0 0 1.11 0.00 2309.59 o 1 1 0 2883.30 2936.41 131.59 o 2 1 0 2724.28 2751.38 123.40 o 3 1 0 355.80 338.21 15.77 o 4 1 0 1175.93 1194.99 55.14 o 5 1 0 17.89 16.65 1.69 o 6 1 0 80.55 83.63 4.63 o 7 1 0 194.94 205.55 10.25 o 8 1 0 93.20 100.63 5.47 o 9 1 0 15.75 13.10 1.78 o 0 2 0 284.84 277.08 12.97 o 1 2 0 3.39 2.37 0.89 o 2 2 0 1039.64 1064.75 49.18 o 3 2 0 1535.81 1641.56 75.54 o 4 2 0 38.27 33.74 2.33 o 5 2 0 47.73 48.87 3.10 o 6 2 0 29.50 29.74 2.53 o 7 2 0 6.82 9.63 1.68 o 8 2 0 158.43 150.31 7.70 o 9 2 0 14.08 9.51 1.55 o 1 3 0 5.14 5.23 1.17 o 2 3 0 67.49 77.73 4.17 o 3 3 0 256.30 277.19 13.28 o 4 3 0 42.98 34.67 2.70 o 5 3 0 98.70 101.07 5.53 o 6 3 0 16.08 12.72 2.13 o 7 3 0 10.73 7.36 1.56 o 8 3 0 56.60 60.20 3.41 o 0 4 0 229.13 229.40 11.20 o 1 4 0 2.37 3.17 1.48 o 2 4 0 162.38 160.85 8.14 o 3 4 0 864.45 871.53 40.69 o 4 4 0 94.00 93.03 5.17 o 5 4 0 58.11 58.26 3.57 o 6 4 0 3.49 0.00 3201.09 o 7 4 0 5.82 0.00 2869.54 o 1 5 0 59.71 65.59 3.87 o 2 5 0 88.50 87.79 4.84 o 3 5 0 6.56 2.03 1.43 o 4 5 0 104.67 96.86 5.13 o 5 5 0 1.68 2.21 1.12 o 0 6 0 34.79 31.75 2.07 o 1 6 0 2.21 2.54 0.97 o -9 1 1 1.52 0.00 2211.03 o -8 1 1 61.29 47.37 3.19 o -7 1 1 9.70 11.61 1.81 o -6 1 1 74.82 82.35 4.55 o -5 1 1 46.29 43.98 2.75 o -4 1 1 67.09 66.36 3.54 o -3 1 1 472.53 462.01 21.48 o -2 1 1 5674.67 5738.73 256.77 o -1 1 1 1205.66 1157.61 52.28 o 0 1 1 8210.10 8426.19 377.05 o 1 1 1 5901.35 6344.89 283.89 o 2 1 1 384.15 413.51 19.14 o 3 1 1 745.10 733.86 33.87 o 4 1 1 120.81 135.81 6.64 o 5 1 1 17.97 18.95 1.74 o 6 1 1 84.79 86.30 4.80 o 7 1 1 435.54 452.75 21.52 o 8 1 1 46.58 52.41 3.35 o 9 1 1 94.15 90.96 4.93 o -9 2 1 5.03 0.00 2548.71 o -8 2 1 17.30 22.62 2.06 o -7 2 1 250.59 251.53 12.34 o -6 2 1 165.86 168.35 8.52 o -5 2 1 124.80 130.36 6.67 o -4 2 1 1883.80 1935.03 89.23 o -3 2 1 302.51 316.25 14.88 o -2 2 1 17.87 21.18 1.51 o -1 2 1 2145.68 2379.47 109.26 o 0 2 1 8.31 9.37 0.92 o 1 2 1 136.17 129.15 6.20 o 2 2 1 2.95 3.16 0.98 o 3 2 1 3.85 3.67 1.17 o 4 2 1 72.65 74.83 4.05 o 5 2 1 108.25 120.32 6.25 o 6 2 1 83.29 90.29 5.04 o 7 2 1 6.47 5.80 1.64 o 8 2 1 66.24 61.45 3.71 o 9 2 1 9.81 8.29 1.43 o -8 3 1 1.70 0.44 1.33 o -7 3 1 22.81 21.22 2.07 o -6 3 1 75.99 74.99 4.43 o -5 3 1 100.53 103.76 5.60 o -4 3 1 56.47 64.54 3.80 o -3 3 1 14.52 11.42 1.84 o -2 3 1 51.00 44.72 2.74 o -1 3 1 365.91 407.59 19.15 o 0 3 1 222.80 234.31 11.17 o 1 3 1 182.68 200.61 9.65 o 2 3 1 467.66 522.53 24.46 o 3 3 1 321.22 345.29 16.44 o 4 3 1 577.93 621.37 29.10 o 5 3 1 0.05 0.00 2399.23 o 6 3 1 403.59 384.04 18.39 o 7 3 1 0.27 4.35 1.40 o 8 3 1 60.65 58.83 3.37 o -7 4 1 44.59 32.22 2.46 o -6 4 1 3.43 0.00 3283.81 o -5 4 1 23.94 20.87 2.07 o -4 4 1 0.44 2.82 1.51 o -3 4 1 143.76 145.91 7.52 o -2 4 1 469.36 478.42 22.65 o -1 4 1 11.21 11.83 1.81 o 0 4 1 2.61 2.73 1.47 o 1 4 1 411.03 409.41 19.48 o 2 4 1 8.70 11.24 1.81 o 3 4 1 79.08 77.73 4.47 o 4 4 1 464.37 461.63 21.94 o 5 4 1 1.52 3.75 1.43 o 6 4 1 11.78 0.00 3862.79 o 7 4 1 1.24 0.00 2491.02 o -5 5 1 50.50 49.01 2.91 o -4 5 1 11.94 12.62 1.54 o -3 5 1 35.58 34.95 2.51 o -2 5 1 8.45 8.61 1.70 o -1 5 1 75.51 77.64 4.42 o 0 5 1 133.45 136.37 7.05 o 1 5 1 287.89 307.36 14.83 o 2 5 1 166.19 166.66 8.42 o 3 5 1 8.46 8.24 1.41 o 4 5 1 31.42 35.87 2.43 o 5 5 1 1.04 0.00 1434.51 o -1 6 1 8.90 11.81 1.26 o 0 6 1 0.08 0.00 1373.67 o 1 6 1 27.05 27.88 1.94 o -9 0 2 12.33 11.06 1.57 o -8 0 2 482.38 498.66 23.67 o -7 0 2 362.69 360.43 17.26 o -6 0 2 116.87 121.03 6.27 o -5 0 2 49.15 43.31 2.64 o -4 0 2 1579.67 1577.28 72.61 o -3 0 2 2042.58 1956.96 87.86 o -2 0 2 4527.12 4687.67 209.76 o -1 0 2 551.23 501.32 22.68 o 0 0 2 1754.38 1827.55 81.73 o 1 0 2 396.37 394.33 18.12 o 2 0 2 610.76 589.13 27.21 o 3 0 2 3425.91 3389.11 152.30 o 4 0 2 650.72 708.28 32.81 o 5 0 2 1007.18 1075.89 49.78 o 6 0 2 12.90 11.86 1.88 o 7 0 2 28.40 33.79 2.64 o 8 0 2 5.76 0.00 1970.49 o 9 0 2 28.24 22.56 2.11 o -9 1 2 37.13 34.30 2.57 o -8 1 2 39.05 43.20 2.98 o -7 1 2 5.49 8.91 1.68 o -6 1 2 150.04 159.55 7.99 o -5 1 2 46.70 51.33 3.04 o -4 1 2 712.28 709.66 32.86 o -3 1 2 1701.20 1704.60 78.41 o -2 1 2 652.15 576.00 26.54 o -1 1 2 212.06 208.98 9.73 o 0 1 2 546.06 550.33 25.31 o 1 1 2 572.92 624.20 28.75 o 2 1 2 38.89 43.77 2.30 o 3 1 2 2082.23 2185.91 98.75 o 4 1 2 10.80 6.86 1.16 o 5 1 2 2.21 6.01 1.35 o 6 1 2 423.27 413.04 19.57 o 7 1 2 3.55 4.06 1.65 o 8 1 2 36.08 33.46 2.51 o 9 1 2 0.31 0.00 2194.02 o -9 2 2 7.04 2.19 1.36 o -8 2 2 2.08 0.88 1.40 o -7 2 2 145.83 161.84 8.29 o -6 2 2 0.63 0.00 2444.90 o -5 2 2 182.69 184.85 9.13 o -4 2 2 0.50 0.02 44.50 o -3 2 2 76.18 74.97 3.89 o -2 2 2 196.74 199.80 9.50 o -1 2 2 211.32 226.27 10.69 o 0 2 2 112.09 113.36 5.50 o 1 2 2 129.21 147.23 7.03 o 2 2 2 2547.29 2743.57 123.92 o 3 2 2 985.52 991.74 45.83 o 4 2 2 0.01 0.42 1.81 o 5 2 2 2.79 4.56 1.48 o 6 2 2 731.34 748.88 35.03 o 7 2 2 45.08 51.33 3.35 o 8 2 2 0.07 0.00 1731.87 o -8 3 2 3.10 5.77 1.20 o -7 3 2 136.93 135.21 6.96 o -6 3 2 53.13 49.18 3.42 o -5 3 2 112.33 111.54 5.96 o -4 3 2 36.73 34.30 2.51 o -3 3 2 327.47 356.39 16.89 o -2 3 2 235.96 226.03 10.90 o -1 3 2 575.87 611.05 28.40 o 0 3 2 7.83 12.18 1.30 o 1 3 2 208.43 230.33 11.00 o 2 3 2 99.68 111.44 5.71 o 3 3 2 90.40 97.84 5.16 o 4 3 2 30.66 26.89 2.33 o 5 3 2 631.53 632.55 29.73 o 6 3 2 77.31 87.50 4.97 o 7 3 2 54.60 62.23 3.65 o 8 3 2 18.17 21.49 1.77 o -7 4 2 7.25 0.00 3191.29 o -6 4 2 28.80 22.92 2.31 o -5 4 2 51.12 55.13 3.44 o -4 4 2 0.33 0.00 1917.11 o -3 4 2 23.10 34.77 2.67 o -2 4 2 232.65 243.89 11.92 o -1 4 2 0.08 0.00 2234.45 o 0 4 2 7.21 6.67 1.54 o 1 4 2 411.13 464.07 21.99 o 2 4 2 76.44 80.95 4.56 o 3 4 2 14.74 16.91 1.92 o 4 4 2 17.67 20.65 2.10 o 5 4 2 134.83 138.53 7.16 o 6 4 2 5.79 0.00 3486.31 o 7 4 2 40.15 31.95 2.35 o -5 5 2 0.06 1.01 1.02 o -4 5 2 32.84 42.01 2.69 o -3 5 2 144.66 148.27 7.53 o -2 5 2 181.53 180.38 9.02 o -1 5 2 10.57 10.66 1.62 o 0 5 2 12.88 10.51 1.70 o 1 5 2 464.96 491.24 23.27 o 2 5 2 80.73 84.38 4.70 o 3 5 2 6.92 5.69 1.36 o 4 5 2 129.18 126.65 6.47 o 5 5 2 27.43 30.56 2.05 o -1 6 2 10.53 12.09 1.33 o 0 6 2 9.77 9.10 1.19 o 1 6 2 0.00 0.00 1481.36 o -9 1 3 9.67 7.57 1.67 o -8 1 3 312.33 319.02 15.37 o -7 1 3 26.03 27.14 2.31 o -6 1 3 313.47 326.41 15.63 o -5 1 3 108.27 107.22 5.50 o -4 1 3 7.96 7.66 1.15 o -3 1 3 102.13 114.14 5.52 o -2 1 3 1791.01 1806.00 81.01 o -1 1 3 1539.90 1415.89 63.49 o 0 1 3 77.45 64.42 3.14 o 1 1 3 42.50 44.82 2.29 o 2 1 3 0.17 0.91 0.74 o 3 1 3 1261.06 1303.48 60.02 o 4 1 3 796.78 816.56 37.76 o 5 1 3 0.00 0.00 2084.86 o 6 1 3 23.11 23.08 2.25 o 7 1 3 109.58 113.43 6.07 o 8 1 3 11.97 10.65 1.62 o 9 1 3 53.07 53.40 3.10 o -9 2 3 6.11 0.00 2964.97 o -8 2 3 54.07 56.87 3.46 o -7 2 3 53.34 53.53 3.49 o -6 2 3 111.17 111.08 5.95 o -5 2 3 311.92 335.14 15.93 o -4 2 3 6.40 6.68 1.28 o -3 2 3 120.73 128.98 6.31 o -2 2 3 307.93 290.97 13.62 o -1 2 3 403.94 451.66 21.01 o 0 2 3 1222.52 1255.31 57.74 o 1 2 3 151.63 149.82 7.16 o 2 2 3 39.18 42.52 2.42 o 3 2 3 390.16 417.93 19.59 o 4 2 3 60.81 60.39 3.45 o 5 2 3 58.70 52.24 3.28 o 6 2 3 2.07 1.84 1.66 o 7 2 3 8.66 8.08 1.71 o 8 2 3 5.88 4.46 1.37 o -8 3 3 3.74 3.80 1.14 o -7 3 3 29.98 30.96 2.44 o -6 3 3 122.49 124.50 6.57 o -5 3 3 325.50 326.56 15.73 o -4 3 3 0.00 1.77 1.50 o -3 3 3 98.60 101.57 5.35 o -2 3 3 23.80 23.32 1.86 o -1 3 3 30.61 38.04 2.38 o 0 3 3 66.15 74.53 3.96 o 1 3 3 1.07 4.19 1.14 o 2 3 3 1222.94 1380.91 63.72 o 3 3 3 295.97 311.93 14.86 o 4 3 3 316.38 306.18 14.72 o 5 3 3 308.27 296.70 14.40 o 6 3 3 166.11 174.09 8.79 o 7 3 3 17.20 21.06 1.97 o 8 3 3 33.75 36.83 2.37 o -7 4 3 66.75 67.93 3.78 o -6 4 3 22.25 13.09 2.60 o -5 4 3 4.67 5.73 1.54 o -4 4 3 57.60 62.96 3.79 o -3 4 3 376.57 368.99 17.65 o -2 4 3 384.58 365.63 17.48 o -1 4 3 12.77 10.87 1.72 o 0 4 3 186.71 181.70 9.05 o 1 4 3 582.66 555.89 26.15 o 2 4 3 167.55 165.11 8.38 o 3 4 3 0.53 1.62 1.53 o 4 4 3 45.19 40.40 2.91 o 5 4 3 57.24 64.27 3.87 o 6 4 3 3.11 4.23 1.35 o 7 4 3 37.30 29.02 2.21 o -5 5 3 9.25 10.32 1.30 o -4 5 3 5.31 6.51 1.33 o -3 5 3 9.90 8.94 1.60 o -2 5 3 43.34 37.54 2.72 o -1 5 3 6.78 6.65 1.50 o 0 5 3 10.08 12.52 1.69 o 1 5 3 12.86 11.88 1.85 o 2 5 3 0.02 0.11 9.05 o 3 5 3 9.25 7.41 1.50 o 4 5 3 2.81 4.28 1.27 o 5 5 3 1.02 3.87 1.06 o -1 6 3 3.48 3.82 1.05 o 0 6 3 0.77 0.94 0.96 o -9 0 4 5.84 7.61 1.38 o -8 0 4 29.47 31.61 2.60 o -7 0 4 268.22 271.86 13.23 o -6 0 4 69.24 72.83 4.24 o -5 0 4 230.83 214.21 10.33 o -4 0 4 282.38 295.63 13.89 o -3 0 4 2003.86 1960.23 88.50 o -2 0 4 9779.54 10057.49 450.10 o -1 0 4 6167.44 5838.13 261.12 o 0 0 4 22.19 20.91 1.17 o 1 0 4 4157.03 4462.50 199.54 o 2 0 4 2673.60 2619.18 117.50 o 3 0 4 54.13 53.31 2.82 o 4 0 4 856.56 836.82 38.68 o 5 0 4 4.57 0.00 2140.52 o 6 0 4 75.33 73.82 4.35 o 7 0 4 3.16 4.93 1.50 o 8 0 4 72.23 77.98 4.43 o 9 0 4 0.02 0.00 2049.82 o -9 1 4 30.20 24.74 2.28 o -8 1 4 25.06 26.02 2.29 o -7 1 4 24.97 22.92 2.24 o -6 1 4 0.00 0.00 2161.23 o -5 1 4 17.89 16.81 1.68 o -4 1 4 773.18 816.05 37.76 o -3 1 4 205.01 175.87 8.34 o -2 1 4 891.41 774.21 35.62 o -1 1 4 12790.87 12781.11 571.76 o 0 1 4 2590.48 2425.02 108.93 o 1 1 4 58.68 76.86 3.72 o 2 1 4 21.96 17.88 1.24 o 3 1 4 2.85 3.46 1.00 o 4 1 4 46.77 52.14 2.96 o 5 1 4 21.12 21.11 1.95 o 6 1 4 102.35 108.24 5.77 o 7 1 4 1.83 2.24 1.63 o 8 1 4 2.11 2.89 1.38 o 9 1 4 36.33 38.10 2.41 o -9 2 4 105.20 85.59 4.73 o -8 2 4 0.24 4.41 1.38 o -7 2 4 136.82 145.43 7.51 o -6 2 4 263.75 263.39 12.78 o -5 2 4 352.62 340.69 16.25 o -4 2 4 72.86 67.70 3.73 o -3 2 4 8.37 5.86 1.20 o -2 2 4 631.38 610.09 28.30 o -1 2 4 631.63 605.50 27.97 o 0 2 4 64.83 64.89 3.30 o 1 2 4 0.10 0.54 0.90 o 2 2 4 932.89 1013.29 46.80 o 3 2 4 3082.03 3369.04 154.69 o 4 2 4 569.50 575.74 26.86 o 5 2 4 4.23 4.36 1.56 o 6 2 4 8.09 7.65 1.84 o 7 2 4 265.70 286.86 13.91 o 8 2 4 17.11 10.26 1.75 o -8 3 4 4.77 0.11 7.94 o -7 3 4 26.21 29.77 2.47 o -6 3 4 32.25 34.61 2.75 o -5 3 4 23.68 19.63 2.16 o -4 3 4 105.21 114.46 5.99 o -3 3 4 0.08 2.85 1.58 o -2 3 4 15.79 16.48 1.64 o -1 3 4 769.96 724.01 33.57 o 0 3 4 0.13 2.61 1.13 o 1 3 4 58.53 65.87 3.60 o 2 3 4 1.93 0.83 1.31 o 3 3 4 693.48 715.80 33.34 o 4 3 4 7.84 7.60 1.64 o 5 3 4 23.37 26.86 2.33 o 6 3 4 0.02 0.00 2204.25 o 7 3 4 7.13 3.34 1.42 o 8 3 4 21.80 22.55 1.76 o -7 4 4 154.65 152.84 7.58 o -6 4 4 16.15 19.03 4.15 o -5 4 4 22.24 27.39 2.35 o -4 4 4 78.15 75.07 4.35 o -3 4 4 121.34 120.86 6.42 o -2 4 4 26.86 31.10 2.45 o -1 4 4 58.90 60.98 3.65 o 0 4 4 140.67 143.77 7.35 o 1 4 4 8.05 5.06 1.68 o 2 4 4 179.77 196.41 9.75 o 3 4 4 25.15 25.12 2.22 o 4 4 4 9.99 6.51 1.67 o 5 4 4 72.11 78.58 4.41 o 6 4 4 17.65 8.89 1.94 o -5 5 4 126.70 121.66 6.18 o -4 5 4 89.05 82.85 4.57 o -3 5 4 537.48 526.16 24.77 o -2 5 4 55.41 55.60 3.42 o -1 5 4 3.27 1.11 1.40 o 0 5 4 126.73 130.51 6.78 o 1 5 4 689.86 693.15 32.41 o 2 5 4 162.44 161.22 8.09 o 3 5 4 71.05 66.39 3.81 o 4 5 4 34.37 32.21 2.25 o 5 5 4 7.75 10.21 1.28 o 0 6 4 15.53 16.09 1.45 o -9 1 5 0.18 0.00 1783.05 o -8 1 5 162.31 164.85 8.37 o -7 1 5 10.85 10.95 1.77 o -6 1 5 16.23 13.54 1.81 o -5 1 5 427.96 411.34 19.34 o -4 1 5 665.92 655.17 30.44 o -3 1 5 2190.65 2110.17 95.36 o -2 1 5 494.87 447.01 20.74 o -1 1 5 1094.66 997.05 45.90 o 0 1 5 4458.32 4280.61 191.68 o 1 1 5 86.35 81.38 3.96 o 2 1 5 140.33 140.17 6.69 o 3 1 5 1141.22 1231.81 56.86 o 4 1 5 354.12 364.76 17.19 o 5 1 5 2.31 4.41 1.47 o 6 1 5 57.64 50.51 3.36 o 7 1 5 70.75 64.16 3.87 o 8 1 5 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