#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180977 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205756.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_2205756_Fobs loop_ _publ_author_name 'Hempel, Andrew' 'Camerman, Norman' 'Camerman, Arthur' 'Mastropaolo, Donald' _publ_section_title ; Oxcarbazepine: structure and anticonvulsant activity ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1313 _journal_page_last o1315 _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 95.640 _cell_angle_gamma 90.000 _cell_length_a 5.2760 _cell_length_b 9.3070 _cell_length_c 24.8410 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.8506 _cod_data_source_file lh6401Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' *** Keto-tegretol *** P2(1)/c * Z=4 * C15 H12 N2 O2 ***' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.48 _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 0 760.55 738.31 33.18 o 2 0 0 768.59 727.25 33.55 o 3 0 0 395.17 382.61 17.85 o 4 0 0 29.95 33.35 2.30 o 5 0 0 105.49 108.03 5.65 o 6 0 0 7.37 5.89 1.10 o 1 1 0 1308.70 1250.63 56.05 o 2 1 0 1553.89 1430.98 64.25 o 3 1 0 8.06 8.94 1.08 o 4 1 0 1.42 1.76 1.23 o 5 1 0 2.80 5.27 1.28 o 6 1 0 19.31 16.42 1.43 o 0 2 0 5503.98 4282.77 191.70 o 1 2 0 2406.45 2317.56 103.91 o 2 2 0 43.31 52.53 2.68 o 3 2 0 168.44 161.21 7.80 o 4 2 0 97.24 99.69 5.18 o 5 2 0 5.43 6.26 1.35 o 6 2 0 0.00 0.44 0.85 o 1 3 0 1902.40 1726.05 77.49 o 2 3 0 91.67 90.36 4.46 o 3 3 0 14.03 14.10 1.48 o 4 3 0 729.13 749.78 34.88 o 5 3 0 26.02 28.38 2.03 o 0 4 0 16.99 16.49 1.20 o 1 4 0 882.74 891.10 41.13 o 2 4 0 76.72 77.61 3.95 o 3 4 0 94.25 95.03 4.89 o 4 4 0 0.11 1.28 1.26 o 5 4 0 4.58 5.33 1.15 o 1 5 0 509.44 502.42 23.29 o 2 5 0 464.78 463.08 21.61 o 3 5 0 515.06 502.49 23.54 o 4 5 0 7.00 7.72 1.45 o 5 5 0 0.33 0.00 1312.95 o 0 6 0 133.96 144.09 7.03 o 1 6 0 138.32 144.64 7.04 o 2 6 0 701.18 657.77 30.64 o 3 6 0 5.48 6.33 1.47 o 4 6 0 9.54 11.62 1.51 o 5 6 0 3.33 4.09 0.96 o 1 7 0 0.11 1.54 1.17 o 2 7 0 97.70 91.77 4.85 o 3 7 0 46.60 41.20 2.71 o 4 7 0 120.85 122.97 6.21 o 0 8 0 0.34 3.58 1.21 o 1 8 0 29.43 31.93 2.25 o 2 8 0 169.97 174.00 8.60 o 3 8 0 60.58 56.66 3.28 o 4 8 0 97.07 84.10 4.34 o 1 9 0 0.22 0.00 1646.32 o 2 9 0 0.24 0.54 1.11 o 3 9 0 4.54 5.96 1.02 o 0 10 0 233.39 227.79 10.91 o 1 10 0 14.87 18.85 1.55 o 2 10 0 5.46 0.00 1432.55 o -6 1 1 5.91 6.81 1.06 o -5 1 1 62.02 64.93 3.68 o -4 1 1 5.47 8.65 1.33 o -3 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4 1 693.37 644.26 29.83 o -1 4 1 24.38 17.64 1.24 o 0 4 1 107.30 106.50 5.14 o 1 4 1 154.65 148.58 7.09 o 2 4 1 134.68 152.16 7.32 o 3 4 1 2.89 7.09 1.29 o 4 4 1 43.31 52.05 3.11 o 5 4 1 19.67 18.95 1.66 o -5 5 1 65.91 62.89 3.49 o -4 5 1 21.08 25.60 2.03 o -3 5 1 5.72 4.97 1.37 o -2 5 1 951.77 942.48 43.62 o -1 5 1 155.80 166.72 7.99 o 0 5 1 588.16 623.44 28.90 o 1 5 1 342.65 379.24 17.67 o 2 5 1 427.06 426.65 19.96 o 3 5 1 268.12 271.76 13.02 o 4 5 1 4.72 3.60 1.33 o 5 5 1 14.82 10.86 1.34 o -5 6 1 6.01 5.73 1.07 o -4 6 1 24.19 24.50 1.95 o -3 6 1 112.73 109.65 5.69 o -2 6 1 30.49 29.86 2.11 o -1 6 1 122.98 109.32 5.47 o 0 6 1 19.13 26.57 1.99 o 1 6 1 59.35 53.89 2.98 o 2 6 1 392.59 391.20 18.44 o 3 6 1 345.15 350.15 16.58 o 4 6 1 353.33 380.45 18.01 o 5 6 1 5.58 6.75 1.03 o -4 7 1 29.15 33.88 2.27 o -3 7 1 10.85 12.90 1.62 o -2 7 1 41.40 39.25 2.55 o -1 7 1 1.00 4.12 1.21 o 0 7 1 3.22 3.29 1.48 o 1 7 1 15.20 18.25 1.70 o 2 7 1 946.47 907.78 42.12 o 3 7 1 0.19 0.05 15.63 o 4 7 1 151.86 146.36 7.23 o -4 8 1 38.48 42.11 2.45 o -3 8 1 86.62 91.83 4.81 o -2 8 1 35.07 34.96 2.40 o -1 8 1 156.39 141.36 7.06 o 0 8 1 41.44 40.01 2.60 o 1 8 1 242.12 241.37 11.62 o 2 8 1 461.08 457.06 21.55 o 3 8 1 1.94 0.28 2.21 o 4 8 1 103.94 96.42 4.89 o -3 9 1 25.72 29.68 1.94 o -2 9 1 102.04 104.14 5.38 o -1 9 1 53.95 56.59 3.24 o 0 9 1 11.01 9.59 1.35 o 1 9 1 12.83 14.72 1.49 o 2 9 1 59.38 58.74 3.31 o 3 9 1 6.52 8.82 1.08 o -2 10 1 12.98 10.44 1.18 o -1 10 1 4.48 4.61 1.01 o 0 10 1 12.03 10.32 1.41 o 1 10 1 59.95 55.67 3.09 o 2 10 1 0.00 1.14 0.85 o -6 0 2 1.55 3.25 0.94 o -5 0 2 45.19 51.55 3.07 o -4 0 2 229.01 249.76 11.95 o -3 0 2 222.96 216.48 10.28 o -2 0 2 853.04 708.06 32.59 o -1 0 2 9659.43 9629.10 430.63 o 0 0 2 411.65 370.57 16.65 o 1 0 2 5297.11 5518.15 247.00 o 2 0 2 1672.06 1632.61 73.41 o 3 0 2 65.63 70.59 3.62 o 4 0 2 12.57 13.34 1.53 o 5 0 2 92.88 98.07 5.22 o 6 0 2 259.80 241.43 11.57 o -6 1 2 4.34 1.94 1.00 o -5 1 2 133.09 151.23 7.55 o -4 1 2 33.20 34.88 2.35 o 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46.04 o -1 4 2 12.93 13.81 1.08 o 0 4 2 340.91 368.13 17.11 o 1 4 2 2036.72 2152.91 96.65 o 2 4 2 690.90 687.30 31.79 o 3 4 2 311.83 302.98 14.33 o 4 4 2 55.57 56.31 3.30 o 5 4 2 0.00 0.00 1408.93 o -5 5 2 26.54 28.49 2.01 o -4 5 2 34.54 35.05 2.36 o -3 5 2 85.63 91.59 4.80 o -2 5 2 0.98 0.76 1.07 o -1 5 2 273.93 258.93 12.18 o 0 5 2 57.45 58.95 3.12 o 1 5 2 36.67 32.04 1.95 o 2 5 2 1.37 0.18 3.57 o 3 5 2 338.67 312.47 14.85 o 4 5 2 99.30 101.73 5.31 o 5 5 2 0.69 1.04 0.97 o -5 6 2 43.61 43.09 2.56 o -4 6 2 0.02 1.76 1.01 o -3 6 2 299.30 294.92 14.07 o -2 6 2 190.99 178.53 8.71 o -1 6 2 396.66 392.68 18.40 o 0 6 2 20.17 24.05 1.85 o 1 6 2 24.72 28.73 1.91 o 2 6 2 348.97 345.49 16.32 o 3 6 2 1239.79 1248.68 57.71 o 4 6 2 63.46 59.80 3.46 o 5 6 2 1.16 4.02 0.89 o -4 7 2 5.79 5.84 1.18 o -3 7 2 119.42 118.12 6.04 o -2 7 2 35.18 32.01 2.30 o -1 7 2 67.95 56.61 3.25 o 0 7 2 15.53 20.94 1.93 o 1 7 2 1.51 2.94 1.13 o 2 7 2 207.73 197.28 9.63 o 3 7 2 171.55 176.20 8.71 o 4 7 2 7.12 8.94 1.29 o 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3.35 o -1 10 3 22.63 22.22 1.66 o 0 10 3 77.68 79.14 4.21 o 1 10 3 0.74 0.13 3.41 o 2 10 3 50.76 56.07 3.04 o -6 0 4 193.89 180.02 8.81 o -5 0 4 0.26 0.23 3.09 o -4 0 4 3.20 3.39 1.27 o -3 0 4 170.89 160.67 7.74 o -2 0 4 88.47 84.32 4.08 o -1 0 4 12323.38 12527.60 560.33 o 0 0 4 3811.39 3943.03 176.38 o 1 0 4 1285.22 1265.57 56.79 o 2 0 4 575.26 579.89 26.80 o 3 0 4 97.12 85.63 4.34 o 4 0 4 0.17 0.00 1836.55 o 5 0 4 0.93 2.57 1.20 o 6 0 4 141.61 123.43 6.14 o -6 1 4 3.81 3.31 1.01 o -5 1 4 32.01 36.39 2.48 o -4 1 4 55.81 63.07 3.56 o -3 1 4 253.02 262.52 12.40 o -2 1 4 4939.48 4894.46 219.21 o -1 1 4 951.97 804.29 36.37 o 0 1 4 303.46 268.50 12.42 o 1 1 4 12877.12 15067.38 674.26 o 2 1 4 0.02 0.79 0.70 o 3 1 4 36.34 38.63 2.32 o 4 1 4 213.90 221.17 10.69 o 5 1 4 135.98 134.00 6.82 o 6 1 4 129.33 116.67 5.83 o -6 2 4 0.57 0.00 1433.70 o -5 2 4 0.82 2.45 1.18 o -4 2 4 17.88 19.99 1.82 o -3 2 4 51.00 51.00 2.81 o -2 2 4 349.18 330.42 15.38 o -1 2 4 1019.24 900.94 40.67 o 0 2 4 442.82 391.32 18.08 o 1 2 4 4505.39 4890.62 218.85 o 2 2 4 2380.66 2510.92 112.82 o 3 2 4 403.47 409.37 19.13 o 4 2 4 2.74 2.97 1.28 o 5 2 4 37.04 38.04 2.53 o -5 3 4 27.68 30.63 2.20 o -4 3 4 20.74 23.34 1.94 o -3 3 4 2.18 0.38 1.64 o -2 3 4 14.82 12.86 1.14 o -1 3 4 355.46 359.26 16.68 o 0 3 4 310.34 291.20 13.52 o 1 3 4 234.76 215.30 10.07 o 2 3 4 1.86 2.85 0.88 o 3 3 4 53.08 55.45 3.15 o 4 3 4 176.01 177.33 8.74 o 5 3 4 35.92 32.17 2.23 o -5 4 4 4.74 4.12 1.19 o -4 4 4 9.04 9.81 1.52 o -3 4 4 30.09 32.95 2.21 o -2 4 4 40.50 41.63 2.41 o -1 4 4 35.50 31.29 1.81 o 0 4 4 2384.63 2668.13 119.77 o 1 4 4 13.27 12.69 1.18 o 2 4 4 159.71 185.67 8.88 o 3 4 4 27.64 24.77 1.94 o 4 4 4 39.46 35.53 2.42 o 5 4 4 0.46 0.78 0.96 o -5 5 4 3.26 2.66 1.06 o -4 5 4 2.52 1.69 1.24 o -3 5 4 76.70 81.17 4.34 o -2 5 4 1.47 0.00 1783.24 o -1 5 4 52.63 52.32 2.82 o 0 5 4 1423.84 1507.05 69.33 o 1 5 4 55.32 62.49 3.28 o 2 5 4 2.23 1.02 1.13 o 3 5 4 187.05 194.48 9.50 o 4 5 4 5.02 7.19 1.39 o 5 5 4 1.06 0.00 1468.55 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0.00 1372.23 o -3 2 26 13.98 14.17 1.26 o -2 2 26 36.41 25.36 1.90 o -1 2 26 14.53 18.34 1.65 o 0 2 26 94.79 96.32 5.01 o 1 2 26 4.72 5.92 1.03 o 2 2 26 0.00 0.44 0.79 o -2 3 26 73.00 64.93 3.48 o -1 3 26 14.96 11.67 1.50 o 0 3 26 30.91 36.54 2.36 o 1 3 26 0.16 0.00 2672.86 o -2 4 26 2.03 2.92 0.91 o -1 4 26 0.00 0.00 1251.04 o 0 4 26 0.65 0.00 2419.79 o 1 4 26 30.78 34.52 2.19 o -2 1 27 7.69 7.35 1.09 o -1 1 27 33.31 30.52 1.99 o 0 1 27 0.05 2.92 1.08 o 1 1 27 3.06 3.34 0.94 o -2 2 27 5.96 9.33 1.20 o -1 2 27 0.25 0.13 4.29 o 0 2 27 5.58 4.89 1.28 o 1 2 27 25.91 30.54 1.86 o -2 3 27 25.81 23.73 1.72 o -1 3 27 9.80 8.30 1.25 o 0 3 27 119.06 122.27 6.06 o 1 3 27 5.56 5.14 1.19 o -1 4 27 0.13 1.46 0.82 o 0 4 27 9.15 8.92 1.23 o -2 0 28 37.46 34.72 2.05 o -1 0 28 3.89 3.25 0.91 o 0 0 28 18.25 17.24 1.50 o 1 0 28 19.22 20.36 1.44 o -2 1 28 0.06 0.00 1588.10 o -1 1 28 18.59 18.34 1.44 o 0 1 28 43.18 41.29 2.42 o 1 1 28 20.57 23.05 1.57 o -1 2 28 59.08 53.68 2.98 o 0 2 28 6.06 8.78 1.28 o -1 3 28 3.14 3.66 1.05 o -1 1 29 1.63 0.00 1406.14 o