#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181294 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/72/2237251.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_2237251_Fobs loop_ _publ_author_name 'Fang, Sin-Kai' 'Chang, Che-Wei' 'Tsai, Hsing-Yang' 'Luo, Ming-Hui' 'Chen, Kew-Yu' _publ_section_title ; 1-Methoxy-11H-benzo[b]fluoren-11-one ; _journal_coeditor_code XU5629 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o79 _journal_volume 69 _journal_year 2013 _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 99.935 _cell_angle_gamma 90.000 _cell_length_a 7.7202 _cell_length_b 9.2462 _cell_length_c 18.0294 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7992 _cod_data_source_file xu5629Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' omhi in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.58 _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 1543.19 1629.93 113.51 o 2 0 0 3.63 2.97 0.45 o 3 0 0 113.80 99.10 5.05 o 4 0 0 462.40 559.28 22.54 o 5 0 0 282.08 324.73 13.17 o 6 0 0 341.28 327.16 13.42 o 7 0 0 22.63 19.29 2.10 o 9 0 0 1.00 -1.92 1.92 o 1 1 0 3048.18 3021.82 117.29 o 2 1 0 466.14 432.70 9.45 o 3 1 0 313.67 289.87 7.89 o 4 1 0 70.88 83.03 2.81 o 5 1 0 21.31 16.54 1.23 o 7 1 0 47.92 65.48 3.48 o 8 1 0 0.12 -0.63 1.73 o 9 1 0 0.01 -1.38 1.38 o 0 2 0 1.87 1.38 0.21 o 1 2 0 350.10 341.08 9.47 o 2 2 0 577.05 533.72 13.42 o 3 2 0 881.85 877.50 20.49 o 4 2 0 78.86 86.29 3.11 o 5 2 0 111.65 119.51 4.25 o 6 2 0 98.69 92.60 4.24 o 7 2 0 17.20 48.10 7.51 o 8 2 0 30.26 29.09 3.39 o 9 2 0 39.93 46.50 3.45 o 1 3 0 51.81 44.20 2.63 o 2 3 0 58.86 52.22 1.48 o 3 3 0 178.44 203.69 5.20 o 4 3 0 130.45 119.98 3.51 o 5 3 0 120.30 108.77 4.88 o 6 3 0 58.77 50.74 2.19 o 7 3 0 3.18 17.88 3.63 o 8 3 0 131.54 136.49 8.57 o 9 3 0 6.32 7.08 1.65 o 1 4 0 37.27 43.73 2.00 o 2 4 0 242.65 242.43 6.22 o 3 4 0 125.75 129.83 3.39 o 4 4 0 54.09 53.96 1.64 o 5 4 0 24.00 21.76 1.34 o 6 4 0 262.06 248.70 7.38 o 7 4 0 5.84 4.81 1.73 o 8 4 0 14.67 16.36 4.28 o 2 5 0 6.32 4.31 0.68 o 3 5 0 76.74 89.05 2.49 o 4 5 0 3.51 4.72 0.51 o 5 5 0 30.28 36.16 2.21 o 6 5 0 3.45 1.92 0.49 o 7 5 0 0.08 0.87 0.73 o 8 5 0 4.82 2.51 1.04 o 0 6 0 178.94 158.17 5.95 o 1 6 0 44.11 46.64 2.36 o 2 6 0 61.17 58.00 1.85 o 3 6 0 159.83 156.24 4.19 o 4 6 0 41.68 48.81 2.10 o 5 6 0 152.97 150.19 5.32 o 6 6 0 3.12 3.64 0.68 o 7 6 0 96.79 120.16 4.38 o 8 6 0 0.35 5.96 2.59 o 1 7 0 86.23 81.41 2.47 o 2 7 0 108.41 96.84 4.14 o 3 7 0 0.90 -1.04 1.04 o 4 7 0 35.48 29.58 2.26 o 5 7 0 0.00 -0.93 0.93 o 6 7 0 4.66 5.07 0.95 o 7 7 0 9.49 8.22 1.36 o 0 8 0 7.30 3.15 0.99 o 1 8 0 67.36 55.33 2.56 o 2 8 0 88.39 110.37 5.59 o 3 8 0 7.29 5.41 1.18 o 4 8 0 9.67 19.93 2.46 o 5 8 0 19.22 16.32 3.63 o 6 8 0 1.67 1.39 1.33 o 1 9 0 0.56 -0.76 0.76 o 2 9 0 27.14 31.53 2.57 o 3 9 0 48.36 68.21 3.48 o 4 9 0 6.20 19.08 3.37 o 5 9 0 0.11 -1.55 1.81 o 1 10 0 27.18 39.91 5.18 o 2 10 0 58.40 131.15 8.94 o 3 10 0 7.81 25.39 4.66 o 4 10 0 4.06 23.83 4.66 o 1 11 0 3.75 29.79 5.44 o 2 11 0 28.68 48.78 4.21 o -9 1 1 0.40 -0.10 1.63 o -8 1 1 19.11 19.29 4.40 o -7 1 1 156.79 187.41 7.99 o -6 1 1 641.59 642.10 20.12 o -5 1 1 1.71 0.57 0.64 o -4 1 1 932.38 969.10 33.67 o -3 1 1 4.04 7.54 0.63 o -2 1 1 98.55 98.07 2.43 o -1 1 1 1940.73 1841.92 47.81 o 0 1 1 133.41 -0.18 0.18 o 1 1 1 686.28 611.94 14.42 o 2 1 1 502.84 450.89 9.13 o 3 1 1 788.72 830.44 25.08 o 4 1 1 187.17 196.95 5.08 o 5 1 1 1.72 1.59 0.39 o 6 1 1 0.01 0.70 0.80 o 7 1 1 0.05 3.53 1.33 o 8 1 1 10.60 9.13 1.48 o 9 1 1 5.34 3.56 1.76 o -9 2 1 3.53 6.99 1.45 o -8 2 1 4.36 3.28 1.48 o -6 2 1 9.13 8.14 1.36 o -5 2 1 36.61 31.19 1.47 o -4 2 1 554.06 524.73 25.20 o -3 2 1 64.36 53.05 1.58 o -2 2 1 10.99 6.07 0.33 o -1 2 1 1376.98 1367.63 37.66 o 0 2 1 51.33 50.42 1.51 o 1 2 1 6869.82 8065.62 221.67 o 2 2 1 68.87 51.69 1.41 o 3 2 1 1635.95 1779.65 40.22 o 4 2 1 91.85 90.10 2.83 o 5 2 1 236.45 224.14 7.65 o 6 2 1 40.94 40.75 2.77 o 7 2 1 282.09 284.04 19.88 o 8 2 1 16.01 17.42 1.65 o 9 2 1 0.71 5.62 1.44 o -9 3 1 6.64 8.37 1.60 o -8 3 1 28.23 34.44 3.96 o -7 3 1 48.58 43.69 9.59 o -6 3 1 12.76 13.81 1.20 o -5 3 1 20.86 18.56 1.00 o -4 3 1 43.67 35.57 1.57 o -3 3 1 49.90 51.17 1.50 o -2 3 1 290.55 304.40 7.74 o -1 3 1 212.88 189.25 5.32 o 0 3 1 102.13 76.68 2.53 o 1 3 1 110.72 85.17 3.35 o 2 3 1 0.74 -0.28 0.28 o 3 3 1 217.99 245.58 6.90 o 4 3 1 288.74 290.87 7.02 o 5 3 1 100.19 113.50 3.21 o 6 3 1 37.89 41.40 2.03 o 7 3 1 413.78 409.41 19.32 o 8 3 1 22.91 35.08 3.03 o 9 3 1 1.06 0.64 2.05 o -8 4 1 20.49 22.32 3.76 o -7 4 1 74.78 65.50 4.93 o -6 4 1 0.96 4.66 2.07 o -5 4 1 8.29 2.97 0.67 o -4 4 1 123.22 121.81 2.84 o -3 4 1 408.64 418.14 10.62 o -2 4 1 855.37 888.62 22.40 o -1 4 1 895.88 931.58 23.49 o 0 4 1 144.53 108.92 3.54 o 1 4 1 1242.81 1318.01 33.20 o 2 4 1 99.39 100.84 2.70 o 3 4 1 2.40 1.34 0.72 o 4 4 1 97.10 104.79 3.08 o 5 4 1 72.12 69.42 2.44 o 6 4 1 106.25 91.72 3.54 o 7 4 1 15.39 12.34 1.42 o 8 4 1 31.85 39.45 3.53 o -8 5 1 0.21 -1.18 1.18 o -7 5 1 4.68 2.74 0.86 o -6 5 1 70.17 71.62 2.21 o -5 5 1 315.20 310.57 7.60 o -4 5 1 77.13 81.18 2.16 o -3 5 1 182.75 179.46 4.67 o -2 5 1 450.42 493.36 12.54 o -1 5 1 40.90 32.45 1.34 o 0 5 1 198.06 202.20 5.27 o 1 5 1 15.03 8.27 0.61 o 2 5 1 79.29 79.91 2.28 o 3 5 1 126.06 129.10 3.44 o 4 5 1 179.53 195.18 5.58 o 5 5 1 6.81 13.53 1.65 o 6 5 1 81.36 63.33 2.38 o 7 5 1 9.14 4.50 0.76 o 8 5 1 8.43 7.21 1.64 o -8 6 1 61.17 70.76 7.26 o -7 6 1 116.76 124.06 6.87 o -6 6 1 7.19 4.66 0.87 o -5 6 1 361.77 347.78 9.28 o -4 6 1 92.54 84.00 3.17 o -3 6 1 124.78 124.22 3.42 o -2 6 1 8.75 2.16 0.45 o -1 6 1 963.70 1068.21 26.99 o 0 6 1 146.18 141.98 3.82 o 1 6 1 268.40 280.61 7.24 o 2 6 1 9.54 8.30 0.59 o 3 6 1 120.17 115.38 3.21 o 4 6 1 420.90 402.24 14.13 o 5 6 1 56.75 53.76 2.16 o 6 6 1 23.72 16.82 1.33 o 7 6 1 37.90 43.44 2.35 o 8 6 1 42.69 40.17 5.70 o -7 7 1 23.06 15.56 3.89 o -6 7 1 2.40 4.33 0.93 o -5 7 1 9.16 4.46 0.75 o -4 7 1 1.40 0.13 0.92 o -3 7 1 2.21 -1.30 1.30 o -2 7 1 99.51 97.24 3.66 o -1 7 1 163.39 176.60 5.01 o 0 7 1 0.90 -0.63 0.63 o 1 7 1 128.45 116.86 3.30 o 2 7 1 2.50 2.36 0.84 o 3 7 1 10.25 4.24 0.99 o 4 7 1 110.80 107.93 3.45 o 5 7 1 3.06 3.29 0.76 o 6 7 1 0.49 0.78 0.99 o 7 7 1 8.53 8.07 1.33 o -6 8 1 2.68 1.41 1.07 o -5 8 1 1.06 0.43 1.20 o -4 8 1 88.97 89.11 3.43 o -3 8 1 4.00 2.52 0.75 o -2 8 1 2.00 0.91 1.05 o -1 8 1 0.41 -0.67 0.67 o 0 8 1 52.92 37.83 1.87 o 1 8 1 101.63 82.82 5.15 o 2 8 1 273.04 307.97 10.35 o 3 8 1 64.62 67.27 3.23 o 4 8 1 53.23 54.54 2.89 o 5 8 1 1.33 -0.55 1.41 o 6 8 1 0.03 -0.64 1.49 o -5 9 1 3.30 2.59 1.47 o -4 9 1 64.63 82.00 7.00 o -3 9 1 73.05 101.43 7.20 o -2 9 1 24.00 40.13 2.39 o -1 9 1 0.44 -0.88 0.94 o 0 9 1 32.49 34.17 3.72 o 1 9 1 36.86 44.33 2.75 o 2 9 1 35.62 39.48 3.39 o 3 9 1 29.25 32.19 2.93 o 4 9 1 0.06 -0.39 1.05 o 5 9 1 0.14 -0.03 1.36 o -4 10 1 40.49 57.11 7.00 o -3 10 1 48.64 58.58 5.96 o -2 10 1 61.53 133.72 14.78 o -1 10 1 4.61 7.51 2.07 o 0 10 1 0.83 7.77 2.33 o 1 10 1 32.95 54.24 6.74 o 2 10 1 162.59 181.65 25.43 o 3 10 1 2.57 1.69 2.07 o 0 11 1 0.70 -0.52 2.07 o -9 0 2 0.00 -1.51 1.81 o -8 0 2 116.95 100.64 8.30 o -7 0 2 617.62 674.08 33.31 o -6 0 2 502.97 524.64 21.28 o -5 0 2 794.61 917.76 36.81 o -4 0 2 956.61 1098.65 44.00 o -3 0 2 944.11 973.17 47.59 o -2 0 2 2618.36 2388.36 160.68 o -1 0 2 17440.42 25626.35 975.04 o 0 0 2 6946.07 -1.56 3.91 o 1 0 2 891.75 813.24 35.50 o 2 0 2 58.02 47.59 1.25 o 3 0 2 90.90 78.43 3.13 o 4 0 2 1561.58 1656.02 63.52 o 5 0 2 139.77 130.64 5.21 o 6 0 2 75.10 77.70 3.69 o 7 0 2 28.10 23.58 4.15 o 8 0 2 14.69 14.25 3.11 o 9 0 2 0.71 -1.86 1.92 o -9 1 2 1.12 -0.59 1.10 o -8 1 2 10.51 12.90 2.67 o -7 1 2 376.02 411.38 14.60 o -6 1 2 109.61 132.94 4.50 o -5 1 2 0.29 0.04 0.55 o -4 1 2 500.57 557.40 19.42 o -3 1 2 798.20 831.04 28.75 o -2 1 2 457.81 449.33 10.22 o -1 1 2 116.84 91.44 2.22 o 0 1 2 298.85 238.26 16.11 o 1 1 2 520.96 474.46 11.99 o 2 1 2 37.63 28.29 0.75 o 3 1 2 565.26 586.70 12.10 o 4 1 2 43.07 35.21 1.89 o 5 1 2 0.28 -0.31 0.31 o 6 1 2 74.36 68.82 2.47 o 7 1 2 153.23 139.46 9.69 o 8 1 2 13.88 13.03 1.63 o 9 1 2 4.83 8.25 1.93 o -9 2 2 3.86 2.32 1.23 o -8 2 2 18.37 17.63 2.59 o -7 2 2 104.94 99.20 5.78 o -6 2 2 8.72 6.30 1.18 o -5 2 2 102.35 101.46 7.52 o -4 2 2 178.83 211.01 7.20 o -3 2 2 749.97 773.77 16.25 o -2 2 2 6.03 4.97 0.42 o -1 2 2 29.68 22.92 0.99 o 0 2 2 817.30 845.77 23.32 o 1 2 2 23831.30 36678.84 1009.95 o 2 2 2 415.66 403.80 11.23 o 3 2 2 54.42 58.51 1.79 o 4 2 2 10.52 5.31 0.39 o 5 2 2 92.26 97.37 3.96 o 6 2 2 25.93 28.41 1.67 o 7 2 2 77.62 83.95 10.11 o 8 2 2 0.84 1.41 1.16 o 9 2 2 5.96 5.25 1.57 o -9 3 2 1.43 3.91 1.56 o -8 3 2 16.80 23.92 3.28 o -7 3 2 92.66 80.41 4.86 o -6 3 2 84.46 75.43 2.90 o -5 3 2 26.39 17.56 1.00 o -4 3 2 124.69 132.56 3.06 o -3 3 2 663.42 742.68 17.62 o -2 3 2 36.81 31.54 1.00 o -1 3 2 31.75 28.09 3.11 o 0 3 2 1790.27 1879.70 47.25 o 1 3 2 39.15 38.13 4.04 o 2 3 2 480.81 502.39 13.92 o 3 3 2 9.25 19.55 1.38 o 4 3 2 66.23 64.57 1.64 o 5 3 2 414.53 413.24 9.99 o 6 3 2 4.61 1.33 0.72 o 7 3 2 131.51 117.75 4.20 o 8 3 2 4.49 2.73 1.48 o -9 4 2 0.58 1.30 1.76 o -8 4 2 19.48 27.15 3.47 o -7 4 2 40.60 40.59 2.78 o -6 4 2 285.87 282.07 8.27 o -5 4 2 3.86 1.38 0.71 o -4 4 2 166.55 179.18 4.13 o -3 4 2 0.84 20.47 2.07 o -2 4 2 0.13 1.84 0.35 o -1 4 2 0.07 -0.78 0.78 o 0 4 2 125.50 113.56 3.04 o 1 4 2 372.08 402.96 10.24 o 2 4 2 191.39 192.46 4.97 o 3 4 2 611.10 616.26 17.07 o 4 4 2 12.95 11.16 0.96 o 5 4 2 447.15 448.64 11.98 o 6 4 2 250.98 213.58 5.78 o 7 4 2 4.57 4.45 0.93 o 8 4 2 11.87 24.42 3.30 o -8 5 2 0.29 -1.16 1.16 o -7 5 2 1.39 2.16 0.79 o -6 5 2 0.35 2.19 0.50 o -5 5 2 25.75 19.65 1.73 o -4 5 2 30.02 30.34 1.20 o -3 5 2 0.97 0.48 0.38 o -2 5 2 153.94 160.21 4.21 o -1 5 2 181.36 158.60 4.16 o 0 5 2 175.17 192.98 5.02 o 1 5 2 9.24 4.33 0.60 o 2 5 2 21.40 19.33 1.07 o 3 5 2 56.24 49.70 1.76 o 4 5 2 13.66 15.69 1.11 o 5 5 2 1.16 0.82 0.86 o 6 5 2 7.19 2.27 0.54 o 7 5 2 17.82 11.36 1.07 o 8 5 2 6.15 5.79 2.07 o -8 6 2 6.19 9.33 3.11 o -7 6 2 26.97 30.79 2.17 o -6 6 2 45.13 36.22 3.02 o -5 6 2 126.60 130.89 3.61 o -4 6 2 25.74 12.87 1.15 o -3 6 2 13.90 9.01 0.59 o -2 6 2 7.38 4.80 0.49 o -1 6 2 194.42 230.76 6.01 o 0 6 2 331.10 323.03 8.29 o 2 6 2 11.79 6.55 0.54 o 3 6 2 301.07 292.81 7.58 o 4 6 2 32.60 32.48 2.89 o 5 6 2 8.32 2.56 0.81 o 6 6 2 4.65 3.59 0.72 o 7 6 2 41.47 49.70 2.88 o -7 7 2 3.45 3.82 1.33 o -6 7 2 87.27 73.37 3.16 o -5 7 2 12.58 7.32 0.90 o -4 7 2 3.27 -0.63 0.63 o -3 7 2 13.17 4.55 0.66 o -2 7 2 58.62 39.38 3.27 o -1 7 2 26.70 15.20 1.16 o 0 7 2 32.44 27.93 1.52 o 1 7 2 3.81 0.56 0.56 o 2 7 2 0.00 -0.86 0.86 o 3 7 2 61.19 53.88 2.43 o 4 7 2 25.08 27.09 2.72 o 5 7 2 115.62 103.99 6.21 o 6 7 2 2.06 2.53 1.01 o 7 7 2 1.80 2.62 1.62 o -6 8 2 2.14 2.20 1.04 o -5 8 2 0.05 -1.41 1.41 o -4 8 2 64.05 90.36 4.94 o -3 8 2 26.67 19.61 1.75 o -2 8 2 33.04 27.07 2.21 o -1 8 2 60.90 53.00 2.55 o 0 8 2 67.45 50.29 3.56 o 1 8 2 5.91 5.43 0.74 o 2 8 2 33.44 62.53 4.29 o 3 8 2 77.86 95.45 3.56 o 4 8 2 27.89 32.23 4.48 o 5 8 2 7.37 3.65 1.18 o 6 8 2 0.00 -1.12 1.12 o -6 9 2 3.50 1.84 3.37 o -5 9 2 3.99 2.85 1.81 o -4 9 2 1.46 23.57 2.93 o -3 9 2 48.54 59.62 4.98 o -2 9 2 46.94 55.32 4.56 o -1 9 2 9.88 5.98 0.83 o 0 9 2 3.70 2.75 0.97 o 1 9 2 51.41 45.13 4.02 o 2 9 2 109.71 135.33 5.16 o 3 9 2 7.88 6.15 1.36 o 4 9 2 4.61 1.81 2.07 o 5 9 2 0.10 -1.55 2.07 o -4 10 2 12.07 23.58 4.92 o -2 10 2 171.47 242.38 16.09 o -1 10 2 22.73 31.87 4.92 o 0 10 2 4.66 6.22 2.33 o 1 10 2 38.36 80.86 7.00 o 2 10 2 0.14 7.51 2.33 o 4 10 2 2.15 2.33 2.33 o -1 11 2 72.21 98.51 8.55 o 0 11 2 0.39 2.07 2.07 o 1 11 2 1.38 3.37 2.07 o -9 1 3 1.16 -1.05 1.05 o -8 1 3 12.22 9.56 1.19 o -7 1 3 297.61 318.33 10.23 o -6 1 3 212.77 244.10 7.88 o -5 1 3 78.91 71.72 2.57 o -4 1 3 1.66 3.27 0.92 o -3 1 3 177.07 161.69 5.69 o -2 1 3 49.32 37.86 0.81 o -1 1 3 72.57 56.85 1.42 o 0 1 3 3751.12 3977.06 111.63 o 1 1 3 1302.29 1266.17 34.92 o 2 1 3 69.23 59.48 1.43 o 3 1 3 118.60 115.32 2.56 o 4 1 3 705.16 710.35 14.58 o 5 1 3 18.77 18.28 0.91 o 6 1 3 227.12 207.23 5.81 o 7 1 3 13.26 6.07 1.04 o 8 1 3 3.99 2.58 1.43 o 9 1 3 4.82 5.53 1.94 o -9 2 3 0.80 3.69 1.14 o -8 2 3 1.38 2.89 1.29 o -7 2 3 4.30 5.33 1.68 o -6 2 3 95.27 101.68 4.05 o -5 2 3 50.87 39.92 1.88 o -4 2 3 57.29 48.66 2.32 o -3 2 3 1.76 1.63 0.26 o -2 2 3 1023.16 1027.67 24.34 o -1 2 3 5.69 4.08 0.23 o 0 2 3 27085.58 43704.82 1203.34 o 1 2 3 5265.17 6121.64 168.78 o 2 2 3 408.66 399.17 11.10 o 3 2 3 17.17 10.50 0.66 o 4 2 3 20.78 19.83 0.93 o 5 2 3 152.41 168.86 4.76 o 6 2 3 268.81 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