#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:15:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181021 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/01/2210195.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_2210195_Fobs loop_ _publ_author_name 'Li, Ming-Qi' 'Jing, Lin-Hai' _publ_section_title ; 1,5-Diacetylanthracene ; _journal_coeditor_code CV2095 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3852 _journal_page_last o3853 _journal_volume 62 _journal_year 2006 _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 107.472 _cell_angle_gamma 90.000 _cell_length_a 9.8245 _cell_length_b 6.2085 _cell_length_c 10.8823 _exptl_crystal_F_000 276.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file cv2095Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y2279 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 106.75 _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 2 0 0 62.72 61.55 0.93 o 3 0 0 431.17 417.71 6.31 o 4 0 0 313.44 307.60 4.61 o 5 0 0 179.78 187.24 3.19 o 6 0 0 154.38 187.88 2.99 o 7 0 0 424.14 440.10 5.12 o 8 0 0 0.05 0.64 0.33 o 9 0 0 18.07 18.02 0.43 o 10 0 0 203.45 194.03 2.42 o 11 0 0 129.27 128.85 1.85 o 12 0 0 0.36 0.08 0.21 o 1 1 0 454.02 416.11 2.73 o 2 1 0 3405.93 3363.23 30.58 o 3 1 0 624.64 594.01 4.20 o 4 1 0 17.19 16.56 0.71 o 5 1 0 399.42 421.58 3.40 o 6 1 0 33.62 39.09 0.44 o 7 1 0 46.54 45.72 0.52 o 8 1 0 216.16 210.52 1.79 o 9 1 0 172.73 171.09 1.55 o 10 1 0 8.92 8.94 0.24 o 11 1 0 139.53 136.90 1.23 o 12 1 0 5.56 6.50 0.24 o 0 2 0 1832.24 1670.60 21.71 o 1 2 0 4.28 6.24 0.19 o 2 2 0 433.14 452.79 3.60 o 3 2 0 25.04 26.92 0.23 o 4 2 0 268.13 285.01 1.97 o 5 2 0 63.88 62.48 0.45 o 6 2 0 10.47 11.70 0.27 o 7 2 0 553.29 577.00 4.42 o 8 2 0 352.54 362.90 2.84 o 9 2 0 8.92 7.76 0.46 o 10 2 0 0.05 0.30 0.20 o 11 2 0 80.28 83.02 0.85 o 1 3 0 137.32 158.65 1.22 o 2 3 0 403.74 490.81 3.55 o 3 3 0 13.21 11.68 0.17 o 4 3 0 264.75 269.59 1.78 o 5 3 0 9.72 11.10 0.23 o 6 3 0 4.51 4.98 0.16 o 7 3 0 46.03 43.77 0.41 o 8 3 0 43.91 43.67 0.47 o 9 3 0 0.32 0.49 0.11 o 10 3 0 20.45 22.38 0.48 o 11 3 0 4.53 4.25 0.44 o 0 4 0 1.81 1.77 0.45 o 1 4 0 13.54 11.98 0.28 o 2 4 0 24.75 27.31 0.36 o 3 4 0 187.70 192.24 1.45 o 4 4 0 37.11 42.75 0.44 o 5 4 0 3.96 3.95 0.24 o 6 4 0 25.00 21.54 0.34 o 7 4 0 3.89 4.00 0.21 o 8 4 0 8.52 7.85 0.20 o 9 4 0 15.38 12.24 0.54 o 10 4 0 60.95 59.25 1.45 o 1 5 0 20.90 21.85 0.38 o 2 5 0 119.90 108.87 0.99 o 3 5 0 16.19 11.69 0.41 o 4 5 0 77.52 56.86 0.57 o 5 5 0 0.01 0.11 0.15 o 6 5 0 0.03 0.39 0.16 o 7 5 0 5.49 5.88 0.23 o 8 5 0 3.03 3.70 0.33 o 9 5 0 90.28 101.26 2.79 o 0 6 0 1.06 1.64 0.32 o 1 6 0 10.59 11.25 0.30 o 2 6 0 454.10 456.28 3.41 o 3 6 0 4.23 6.87 0.32 o 4 6 0 49.12 40.20 0.58 o 5 6 0 3.99 3.74 0.19 o 6 6 0 13.95 14.36 0.39 o 7 6 0 1.70 1.12 0.40 o 8 6 0 41.34 42.60 1.28 o 1 7 0 6.57 6.22 0.30 o 2 7 0 58.07 60.81 0.70 o 3 7 0 29.38 27.90 0.45 o 4 7 0 81.92 80.54 0.99 o 5 7 0 1.93 0.79 0.20 o 6 7 0 20.68 22.20 0.83 o 0 8 0 59.48 64.21 1.10 o 1 8 0 28.60 28.86 0.48 o -12 1 1 13.32 13.65 0.32 o -11 1 1 17.20 15.89 0.37 o -10 1 1 0.36 0.11 0.17 o -9 1 1 80.20 83.37 1.15 o -8 1 1 85.03 80.20 0.77 o -7 1 1 57.11 59.64 0.58 o -6 1 1 297.38 317.60 2.54 o -5 1 1 113.13 125.36 1.03 o -4 1 1 58.67 57.78 0.57 o -3 1 1 2313.07 2251.78 17.46 o -2 1 1 1665.68 1576.44 39.14 o -1 1 1 2549.81 2563.73 19.96 o 0 1 1 395.66 358.15 2.09 o 1 1 1 1.22 1.75 0.09 o 2 1 1 0.01 0.39 0.08 o 3 1 1 57.65 60.66 0.42 o 4 1 1 29.36 36.63 0.41 o 5 1 1 254.58 289.27 2.27 o 6 1 1 3.75 3.45 0.19 o 7 1 1 179.22 179.32 1.56 o 8 1 1 127.07 125.31 1.12 o 9 1 1 10.94 11.09 0.29 o 10 1 1 7.36 7.38 0.26 o 11 1 1 41.82 43.10 0.51 o -12 2 1 52.14 51.38 0.91 o -11 2 1 6.69 5.97 0.36 o -10 2 1 70.54 69.08 0.79 o -9 2 1 98.89 98.65 0.83 o -8 2 1 43.88 41.85 0.40 o -7 2 1 57.77 62.14 0.54 o -6 2 1 44.35 49.07 0.43 o -5 2 1 240.23 249.03 1.93 o -4 2 1 169.25 177.58 1.27 o -3 2 1 785.47 814.81 5.50 o -2 2 1 466.35 500.23 4.23 o -1 2 1 660.15 631.13 4.19 o 0 2 1 326.14 321.29 2.20 o 1 2 1 1003.27 963.73 7.38 o 2 2 1 26.21 20.67 0.20 o 3 2 1 347.52 365.95 2.56 o 4 2 1 0.05 0.18 0.08 o 5 2 1 58.41 53.29 0.41 o 6 2 1 670.88 660.17 5.05 o 7 2 1 74.30 71.80 0.64 o 8 2 1 5.27 5.33 0.17 o 9 2 1 16.78 17.67 0.33 o 10 2 1 11.00 11.52 0.25 o 11 2 1 30.48 28.15 0.42 o -11 3 1 10.78 12.43 0.50 o -10 3 1 1.70 1.81 0.34 o -9 3 1 22.51 21.63 0.54 o -8 3 1 8.06 8.28 0.16 o -7 3 1 16.73 18.91 0.40 o -6 3 1 30.06 31.99 0.30 o -5 3 1 54.28 61.56 0.55 o -4 3 1 189.35 212.21 1.49 o -3 3 1 141.73 124.17 1.00 o -2 3 1 597.02 629.97 4.23 o -1 3 1 260.22 257.24 1.82 o 0 3 1 74.74 84.30 0.67 o 1 3 1 1218.96 1221.02 9.80 o 2 3 1 20.01 27.69 0.31 o 3 3 1 175.23 200.29 1.30 o 4 3 1 159.04 156.64 1.19 o 5 3 1 21.42 21.36 0.31 o 6 3 1 196.64 188.68 1.83 o 7 3 1 20.30 19.12 0.29 o 8 3 1 445.46 458.21 3.63 o 9 3 1 13.32 13.73 0.34 o 10 3 1 23.59 21.85 0.37 o -10 4 1 244.14 259.31 3.48 o -9 4 1 6.10 5.08 0.53 o -8 4 1 0.39 0.05 0.08 o -7 4 1 6.20 4.41 0.14 o -6 4 1 3.86 3.66 0.13 o -5 4 1 280.93 333.92 2.70 o -4 4 1 6.81 4.74 0.17 o -3 4 1 77.38 80.13 0.62 o -2 4 1 10.82 10.62 0.28 o -1 4 1 216.50 215.91 1.62 o 0 4 1 97.07 103.51 0.80 o 1 4 1 0.10 0.11 0.13 o 2 4 1 2.97 3.30 0.19 o 3 4 1 71.99 74.74 0.71 o 4 4 1 0.35 0.64 0.14 o 5 4 1 0.01 0.72 0.42 o 6 4 1 8.10 8.02 0.24 o 7 4 1 0.96 1.75 0.39 o 8 4 1 169.48 175.02 1.47 o 9 4 1 294.13 303.73 2.58 o 10 4 1 27.30 29.65 0.78 o -9 5 1 0.33 0.15 0.33 o -8 5 1 0.05 0.26 0.25 o -7 5 1 5.67 4.80 0.24 o -6 5 1 1.21 1.74 0.22 o -5 5 1 165.69 137.64 1.21 o -4 5 1 10.79 6.37 0.20 o -3 5 1 0.16 0.49 0.19 o -2 5 1 4.09 4.79 0.24 o -1 5 1 142.90 140.42 1.06 o 0 5 1 89.45 88.55 0.77 o 1 5 1 185.31 186.89 1.37 o 2 5 1 27.14 30.68 0.40 o 3 5 1 1.14 3.01 0.20 o 4 5 1 0.04 0.07 0.13 o 5 5 1 37.54 34.13 0.47 o 6 5 1 17.81 16.80 0.48 o 7 5 1 20.15 19.86 0.36 o 8 5 1 47.99 56.32 0.65 o 9 5 1 0.00 -0.08 0.30 o -8 6 1 6.88 6.50 0.69 o -7 6 1 9.89 10.17 0.71 o -6 6 1 3.13 1.67 0.30 o -5 6 1 19.77 14.81 0.30 o -4 6 1 200.14 191.44 1.69 o -3 6 1 149.86 152.48 1.50 o -2 6 1 3.87 4.80 0.29 o -1 6 1 0.01 0.14 0.18 o 0 6 1 84.66 81.44 0.77 o 1 6 1 364.35 368.37 2.88 o 2 6 1 80.00 69.38 0.67 o 3 6 1 72.15 59.23 0.67 o 4 6 1 2.30 1.97 0.24 o 5 6 1 0.00 0.17 0.20 o 6 6 1 9.25 10.19 0.72 o 7 6 1 31.39 33.00 1.30 o -6 7 1 14.96 18.29 0.88 o -5 7 1 0.74 0.59 0.22 o -4 7 1 59.35 54.77 0.83 o -3 7 1 119.55 120.11 1.06 o -2 7 1 65.80 62.41 0.65 o -1 7 1 7.76 8.50 0.31 o 0 7 1 0.33 0.49 0.20 o 1 7 1 44.74 44.64 0.55 o 2 7 1 11.72 10.75 0.33 o 3 7 1 51.82 44.63 0.54 o 4 7 1 6.01 7.37 0.33 o 5 7 1 3.47 3.72 0.28 o -1 8 1 1.88 2.18 0.58 o 0 8 1 35.78 35.01 0.55 o -12 0 2 56.57 54.36 0.92 o -11 0 2 117.31 115.06 1.24 o -10 0 2 115.22 108.82 1.31 o -9 0 2 143.34 145.66 1.55 o -8 0 2 126.91 142.38 1.66 o -7 0 2 1.83 1.52 0.56 o -6 0 2 236.08 250.29 2.77 o -5 0 2 693.76 701.14 7.99 o -4 0 2 983.64 963.07 11.29 o -3 0 2 924.24 927.69 11.00 o -2 0 2 4607.89 4739.72 71.75 o -1 0 2 1738.84 1705.54 21.37 o 0 0 2 3102.50 2940.02 57.46 o 1 0 2 31.13 20.66 0.60 o 2 0 2 641.29 629.64 9.55 o 3 0 2 1649.58 1610.43 16.91 o 4 0 2 2271.73 2346.01 30.85 o 5 0 2 186.60 174.52 1.61 o 6 0 2 223.06 211.56 2.54 o 7 0 2 107.77 103.12 1.33 o 8 0 2 4.34 5.03 0.32 o 9 0 2 278.59 264.44 3.97 o 10 0 2 0.74 0.26 0.17 o 11 0 2 24.01 20.20 0.48 o -12 1 2 6.12 5.11 0.30 o -11 1 2 0.20 0.44 0.17 o -10 1 2 161.30 165.50 1.56 o -9 1 2 376.76 395.44 3.37 o -8 1 2 164.73 177.44 1.58 o -7 1 2 23.07 23.58 0.41 o -6 1 2 297.00 320.73 3.51 o -5 1 2 21.54 25.35 0.28 o -4 1 2 389.39 387.11 7.08 o -3 1 2 85.36 89.81 0.88 o -2 1 2 11395.96 11284.05 692.21 o -1 1 2 382.82 391.51 2.50 o 0 1 2 103.23 108.27 0.63 o 1 1 2 0.18 0.20 0.06 o 2 1 2 19.74 22.30 0.23 o 3 1 2 476.10 484.87 3.99 o 4 1 2 101.02 99.71 1.02 o 5 1 2 225.01 238.49 1.91 o 6 1 2 104.85 103.09 0.99 o 7 1 2 132.91 132.52 1.17 o 8 1 2 81.86 77.94 0.78 o 9 1 2 228.42 228.08 1.82 o 10 1 2 40.75 37.78 0.46 o 11 1 2 46.72 47.96 0.50 o -12 2 2 0.75 0.96 0.31 o -11 2 2 38.32 40.11 0.71 o -10 2 2 81.30 82.69 1.29 o -9 2 2 46.03 42.52 0.59 o -8 2 2 26.50 27.43 0.28 o -7 2 2 68.02 69.32 0.52 o -6 2 2 67.68 62.46 0.44 o -5 2 2 10.31 9.31 0.39 o -4 2 2 1766.47 1926.63 18.72 o -3 2 2 6.03 7.42 0.10 o -2 2 2 204.61 211.12 1.30 o -1 2 2 2.52 1.03 0.13 o 0 2 2 79.06 79.60 0.60 o 1 2 2 105.75 107.63 0.67 o 2 2 2 269.41 285.81 1.98 o 3 2 2 0.67 1.71 0.12 o 4 2 2 30.66 25.95 0.28 o 5 2 2 51.25 46.62 0.43 o 6 2 2 307.99 310.78 2.39 o 7 2 2 60.63 61.60 0.59 o 8 2 2 4.55 4.27 0.30 o 9 2 2 50.93 49.80 0.59 o 10 2 2 30.94 32.63 0.42 o 11 2 2 0.30 0.68 0.16 o -11 3 2 0.18 0.06 0.30 o -10 3 2 36.50 34.71 0.83 o -9 3 2 17.38 18.60 0.59 o -8 3 2 43.78 38.29 0.70 o -7 3 2 1.36 2.36 0.33 o -6 3 2 0.04 0.16 0.17 o -5 3 2 0.15 0.09 0.05 o -4 3 2 131.70 146.18 1.00 o -3 3 2 12.34 8.83 0.25 o -2 3 2 185.93 195.03 1.63 o -1 3 2 3.27 5.12 0.19 o 0 3 2 398.32 433.36 3.15 o 1 3 2 141.93 145.31 0.95 o 2 3 2 640.18 710.86 5.44 o 3 3 2 19.45 16.83 0.24 o 4 3 2 2.98 3.67 0.38 o 5 3 2 573.29 581.17 4.53 o 6 3 2 159.48 156.85 1.25 o 7 3 2 81.99 81.39 0.76 o 8 3 2 149.13 152.72 1.26 o 9 3 2 48.05 50.68 0.59 o 10 3 2 1.53 1.45 0.20 o -10 4 2 2.92 2.36 0.40 o -9 4 2 18.16 15.26 0.66 o -8 4 2 33.04 28.69 0.68 o -7 4 2 0.02 0.23 0.22 o -6 4 2 503.65 465.54 4.21 o -5 4 2 0.83 0.64 0.28 o -4 4 2 0.56 2.15 0.15 o -3 4 2 5.04 4.86 0.18 o -2 4 2 31.68 31.26 0.38 o -1 4 2 126.16 131.30 1.16 o 0 4 2 91.19 113.46 0.83 o 1 4 2 58.72 50.63 0.48 o 2 4 2 14.28 15.85 0.27 o 3 4 2 5.80 5.87 0.27 o 4 4 2 76.07 78.32 0.70 o 5 4 2 16.54 16.62 0.47 o 6 4 2 50.26 48.81 0.62 o 7 4 2 160.87 167.29 1.33 o 8 4 2 17.03 15.56 0.31 o 9 4 2 1.01 1.02 0.18 o -9 5 2 11.50 12.57 1.43 o -8 5 2 101.70 103.53 1.61 o -7 5 2 18.20 19.05 0.51 o -6 5 2 15.10 7.82 0.28 o -5 5 2 25.67 17.30 0.22 o -4 5 2 104.90 102.11 0.87 o -3 5 2 36.77 34.84 0.46 o -2 5 2 25.94 26.53 0.40 o -1 5 2 111.20 107.72 0.95 o 0 5 2 302.85 300.87 2.17 o 1 5 2 125.55 117.91 0.95 o 2 5 2 38.26 34.91 0.41 o 3 5 2 63.43 63.64 0.58 o 4 5 2 0.78 0.96 0.18 o 5 5 2 0.64 0.77 0.23 o 6 5 2 34.55 38.01 0.78 o 7 5 2 102.75 114.28 1.06 o 8 5 2 6.59 7.69 0.26 o -8 6 2 20.25 21.93 0.61 o -7 6 2 8.99 7.48 0.56 o -6 6 2 38.42 38.14 1.19 o -5 6 2 0.73 0.28 0.12 o -4 6 2 109.88 106.32 1.00 o -3 6 2 6.89 6.99 0.25 o -2 6 2 20.57 19.14 0.38 o -1 6 2 54.14 53.63 0.56 o 0 6 2 263.67 273.94 2.07 o 1 6 2 6.06 4.80 0.27 o 2 6 2 155.58 140.46 1.19 o 3 6 2 14.60 14.76 0.37 o 4 6 2 8.59 9.48 0.26 o 5 6 2 1.47 1.92 0.19 o 6 6 2 86.78 85.19 1.79 o 7 6 2 39.49 47.18 1.07 o -6 7 2 1.19 0.74 0.43 o -5 7 2 20.10 19.23 0.76 o -4 7 2 190.11 174.33 1.61 o -3 7 2 43.75 44.35 0.55 o -2 7 2 9.20 9.67 0.34 o -1 7 2 4.52 4.91 0.27 o 0 7 2 31.12 30.47 0.46 o 1 7 2 65.43 63.10 0.67 o 2 7 2 0.00 0.13 0.18 o 3 7 2 27.11 26.41 0.42 o 4 7 2 21.99 22.58 0.44 o 5 7 2 12.59 12.50 0.31 o -12 1 3 0.04 0.08 0.18 o -11 1 3 202.81 207.18 2.89 o -10 1 3 54.81 54.55 0.76 o -9 1 3 72.87 73.64 0.86 o -8 1 3 4.47 4.47 0.14 o -7 1 3 7.22 6.15 0.18 o -6 1 3 0.92 1.13 0.09 o -5 1 3 204.64 221.37 2.12 o -4 1 3 9.09 7.63 0.10 o -3 1 3 2783.60 2801.48 38.27 o -2 1 3 432.14 432.92 3.37 o -1 1 3 95.27 103.90 0.69 o 0 1 3 127.14 128.39 0.74 o 1 1 3 35.71 41.80 0.42 o 2 1 3 1070.96 1050.36 8.99 o 3 1 3 1.31 0.43 0.13 o 4 1 3 133.95 129.31 0.93 o 5 1 3 0.25 0.04 0.11 o 6 1 3 6.00 5.07 0.18 o 7 1 3 61.31 57.89 0.50 o 8 1 3 10.68 7.36 0.17 o 9 1 3 19.89 17.29 0.31 o 10 1 3 3.08 2.91 0.15 o -12 2 3 0.01 -0.01 0.28 o -11 2 3 0.16 0.10 0.24 o -10 2 3 116.86 117.33 1.40 o -9 2 3 2.82 2.08 0.16 o -8 2 3 85.22 91.13 1.08 o -7 2 3 16.24 13.06 0.45 o -6 2 3 251.44 257.56 2.54 o -5 2 3 146.48 130.99 1.34 o -4 2 3 289.71 343.32 3.17 o -3 2 3 798.34 841.98 6.35 o -2 2 3 3.39 3.38 0.13 o -1 2 3 15.51 17.11 0.22 o 0 2 3 1007.77 1016.97 7.82 o 1 2 3 13.62 20.81 0.24 o 2 2 3 158.75 160.84 1.11 o 3 2 3 8.50 7.57 0.18 o 4 2 3 27.88 28.98 0.32 o 5 2 3 405.34 399.82 2.74 o 6 2 3 412.75 406.06 3.12 o 7 2 3 149.67 146.57 1.21 o 8 2 3 8.23 7.88 0.22 o 9 2 3 1.57 2.16 0.18 o 10 2 3 36.53 40.71 0.45 o -11 3 3 4.11 3.82 0.44 o -10 3 3 0.87 0.84 0.38 o -9 3 3 17.81 15.71 0.55 o -8 3 3 66.32 65.74 0.94 o -7 3 3 132.63 145.90 1.65 o -6 3 3 34.79 39.36 0.55 o -5 3 3 12.16 12.53 0.35 o -4 3 3 31.53 30.56 0.42 o -3 3 3 83.29 86.57 0.65 o -2 3 3 213.27 213.17 1.39 o -1 3 3 25.72 30.39 0.29 o 0 3 3 178.05 187.06 1.32 o 1 3 3 189.98 207.17 1.35 o 2 3 3 107.77 106.12 0.73 o 3 3 3 80.00 68.94 0.58 o 4 3 3 681.50 665.99 5.82 o 5 3 3 334.35 320.41 2.76 o 6 3 3 87.74 92.73 0.77 o 7 3 3 309.13 319.59 2.54 o 8 3 3 0.71 0.89 0.24 o 9 3 3 6.66 7.77 0.27 o 10 3 3 19.74 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