#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180981 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/61/2206155.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_2206155_Fobs loop_ _publ_author_name 'Jang, Hong' 'Li, Tuanjie' 'Tu, Shujiang' 'Zou, Xiang' _publ_section_title ; 9-(2,6-Dihydroxyphenyl)-3,3,6,6-tetramethyl-N-(4-methylphenyl)-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2296 _journal_page_last o2298 _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 101.419 _cell_angle_gamma 90.000 _cell_length_a 11.9950 _cell_length_b 11.0015 _cell_length_c 19.9651 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8400 _cod_data_source_file ci6596Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041202s in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.16 _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 51150.56 63343.69 2536.47 o 3 0 0 20167.41 22346.20 902.92 o 4 0 0 22573.17 22482.37 912.40 o 5 0 0 1564.30 1806.22 93.29 o 6 0 0 0.28 12.83 23.88 o 7 0 0 478.71 593.21 40.61 o 8 0 0 118.98 177.04 35.45 o 9 0 0 6.69 0.46 26.41 o 10 0 0 4.07 -5.35 49.48 o 11 0 0 17.91 84.61 63.80 o 12 0 0 80.88 86.20 63.81 o 1 1 0 2259.20 2669.90 81.67 o 2 1 0 6961.22 7067.48 208.14 o 3 1 0 23054.77 22852.23 714.14 o 4 1 0 3145.09 2889.50 64.93 o 5 1 0 0.02 -8.59 8.59 o 6 1 0 2107.46 2332.64 58.69 o 7 1 0 330.03 351.46 25.75 o 8 1 0 58.59 65.57 19.48 o 9 1 0 71.69 73.71 29.87 o 10 1 0 2.78 9.54 27.35 o 11 1 0 45.03 44.60 63.16 o 12 1 0 0.47 29.22 54.88 o 13 1 0 4.95 16.45 66.08 o 0 2 0 993.51 915.03 34.63 o 1 2 0 1.22 1.71 7.03 o 2 2 0 2924.21 2979.39 57.96 o 3 2 0 1828.03 1891.24 45.39 o 4 2 0 350.00 387.36 39.41 o 5 2 0 986.62 1199.07 47.89 o 6 2 0 2805.48 2716.41 79.83 o 7 2 0 167.95 246.48 32.53 o 8 2 0 308.47 355.62 68.04 o 9 2 0 28.30 27.46 33.69 o 10 2 0 23.40 17.13 30.47 o 11 2 0 0.97 13.44 32.92 o 12 2 0 14.57 32.09 34.53 o 13 2 0 30.55 43.47 39.38 o 1 3 0 436.06 347.31 26.69 o 2 3 0 250.40 285.13 15.33 o 3 3 0 2430.84 2008.90 43.63 o 4 3 0 1725.98 1589.36 42.21 o 5 3 0 941.35 812.95 28.34 o 6 3 0 263.05 397.77 41.78 o 7 3 0 1.70 -7.05 15.89 o 8 3 0 1257.90 1308.96 69.27 o 9 3 0 10.44 -3.57 24.07 o 10 3 0 8.78 5.65 25.58 o 11 3 0 40.59 64.03 30.52 o 12 3 0 30.94 21.63 37.80 o 13 3 0 8.85 -29.62 56.12 o 0 4 0 327.11 464.97 40.72 o 1 4 0 330.19 360.84 24.71 o 2 4 0 86.14 77.80 12.36 o 3 4 0 18.03 39.27 11.71 o 4 4 0 905.87 756.08 23.92 o 5 4 0 387.30 465.60 41.94 o 6 4 0 536.48 604.31 80.06 o 7 4 0 76.54 139.46 29.32 o 8 4 0 114.50 124.22 30.30 o 9 4 0 22.88 25.00 26.78 o 10 4 0 102.90 74.01 40.43 o 11 4 0 271.67 278.86 84.85 o 12 4 0 8.22 21.81 57.51 o 13 4 0 1.77 -51.59 67.58 o 1 5 0 30.60 0.23 13.56 o 2 5 0 63.20 69.59 17.30 o 3 5 0 173.26 252.10 19.57 o 4 5 0 94.74 132.27 16.79 o 5 5 0 48.82 35.25 17.27 o 6 5 0 17.05 15.81 21.85 o 7 5 0 91.13 104.85 30.17 o 8 5 0 229.70 238.44 38.52 o 9 5 0 98.87 76.08 43.98 o 10 5 0 0.22 -35.83 37.92 o 11 5 0 6.06 8.17 44.90 o 12 5 0 25.14 -5.61 47.01 o 0 6 0 499.64 483.44 46.14 o 1 6 0 0.02 5.01 15.87 o 2 6 0 287.82 274.45 26.54 o 3 6 0 130.70 204.76 24.04 o 4 6 0 70.74 95.59 17.94 o 5 6 0 80.94 109.68 21.71 o 6 6 0 72.43 62.12 27.77 o 7 6 0 0.43 -5.41 33.58 o 8 6 0 0.00 -15.88 36.99 o 9 6 0 41.71 9.18 43.93 o 10 6 0 6.81 17.75 48.20 o 11 6 0 0.04 8.64 49.51 o 12 6 0 1.21 -36.27 51.12 o 1 7 0 19.15 -0.83 18.71 o 2 7 0 534.13 654.05 84.48 o 3 7 0 346.91 410.18 33.94 o 4 7 0 625.05 717.31 54.82 o 5 7 0 31.16 27.06 35.97 o 6 7 0 194.95 188.61 49.22 o 7 7 0 52.66 176.22 51.59 o 8 7 0 8.34 -35.12 38.91 o 9 7 0 60.48 85.45 53.09 o 10 7 0 20.22 -1.67 49.94 o 11 7 0 12.74 -38.19 47.07 o 0 8 0 139.60 153.91 40.71 o 1 8 0 287.62 267.28 32.84 o 2 8 0 148.50 146.34 39.85 o 3 8 0 18.95 7.89 22.68 o 4 8 0 8.43 -28.13 32.09 o 5 8 0 149.61 126.00 48.80 o 6 8 0 78.17 71.97 45.32 o 7 8 0 75.23 65.37 46.97 o 8 8 0 2.40 -16.55 44.33 o 9 8 0 7.57 -21.18 49.12 o 10 8 0 23.52 -27.63 48.60 o 11 8 0 8.95 7.97 55.06 o 1 9 0 0.02 6.79 27.21 o 2 9 0 1102.19 1036.23 44.91 o 3 9 0 3.69 37.56 33.46 o 4 9 0 86.86 187.62 80.11 o 5 9 0 0.38 -18.24 37.43 o 6 9 0 4.40 -10.51 40.85 o 7 9 0 94.01 114.93 52.13 o 8 9 0 1.51 -3.12 58.24 o 9 9 0 3.24 9.73 51.95 o 10 9 0 8.10 28.79 55.95 o 0 10 0 1.81 -26.44 37.86 o 1 10 0 0.29 -14.61 27.71 o 2 10 0 9.32 -5.20 32.49 o 3 10 0 2.06 -21.01 40.01 o 4 10 0 5.67 -39.99 39.99 o 5 10 0 3.27 -38.75 38.75 o 6 10 0 2.12 -40.46 40.46 o 7 10 0 1.79 45.92 49.15 o 8 10 0 19.21 74.58 58.88 o 9 10 0 0.37 -4.49 54.76 o 1 11 0 3.49 -34.58 34.58 o 2 11 0 0.05 -14.90 45.76 o 3 11 0 16.31 25.35 45.04 o 4 11 0 7.78 -25.31 48.06 o 5 11 0 7.20 -26.35 44.98 o 6 11 0 1.23 34.44 51.40 o 7 11 0 2.99 -51.69 82.91 o 0 12 0 23.69 -41.76 70.14 o 1 12 0 8.86 -9.81 73.26 o 2 12 0 12.73 1.17 44.67 o 3 12 0 4.28 -8.65 50.36 o 4 12 0 1.00 -5.56 53.36 o 5 12 0 55.99 40.62 56.39 o 1 13 0 12.62 66.08 80.00 o -14 1 1 1.79 13.97 90.75 o -13 1 1 7.83 -41.91 54.44 o -12 1 1 14.45 -10.34 48.25 o -11 1 1 88.49 84.11 84.79 o -10 1 1 138.32 103.62 34.90 o -9 1 1 18.84 40.92 21.07 o -8 1 1 595.26 672.85 30.64 o -7 1 1 173.67 260.15 23.77 o -6 1 1 1037.51 1036.02 33.21 o -5 1 1 267.30 326.01 20.99 o -4 1 1 10337.52 10754.25 249.20 o -3 1 1 6749.66 6910.60 205.50 o -2 1 1 1163.91 1018.61 37.22 o -1 1 1 5392.24 5405.81 135.41 o 0 1 1 4633.14 4654.77 107.89 o 1 1 1 9.66 -3.52 6.19 o 2 1 1 16564.81 15578.29 352.91 o 3 1 1 862.97 741.81 34.49 o 4 1 1 939.37 886.75 40.69 o 5 1 1 2573.48 2607.53 92.70 o 6 1 1 294.94 364.05 39.19 o 7 1 1 97.41 85.21 16.63 o 8 1 1 53.18 86.82 17.02 o 9 1 1 51.82 59.67 26.43 o 10 1 1 2.92 -31.05 31.05 o 11 1 1 13.10 25.81 32.22 o 12 1 1 1.57 4.76 56.96 o 13 1 1 44.81 27.44 64.50 o -13 2 1 0.11 -9.16 67.17 o -12 2 1 58.16 33.14 65.83 o -11 2 1 21.72 50.09 36.78 o -10 2 1 74.46 116.11 41.26 o -9 2 1 253.39 274.10 106.02 o -8 2 1 1214.05 1284.50 51.63 o -7 2 1 1225.05 1109.38 44.67 o -6 2 1 4279.22 4312.39 117.48 o -5 2 1 3076.71 3289.28 91.16 o -4 2 1 2196.84 2129.39 62.39 o -3 2 1 7320.14 7665.14 157.16 o -2 2 1 3138.64 3427.92 65.98 o -1 2 1 5748.77 5287.56 111.25 o 0 2 1 6350.19 6393.49 132.65 o 1 2 1 5172.27 5476.50 100.55 o 2 2 1 480.37 357.82 17.01 o 3 2 1 1515.92 1542.39 46.60 o 4 2 1 389.27 542.45 33.07 o 5 2 1 770.45 781.44 26.83 o 6 2 1 159.53 212.63 21.42 o 7 2 1 349.66 406.80 52.25 o 8 2 1 592.90 587.39 108.08 o 9 2 1 10.71 19.74 26.66 o 10 2 1 78.07 44.68 24.58 o 11 2 1 90.71 58.06 32.91 o 12 2 1 15.91 22.42 33.88 o 13 2 1 19.84 17.60 36.06 o -13 3 1 1.82 35.32 70.79 o -12 3 1 0.61 10.79 29.57 o -11 3 1 88.95 21.87 26.43 o -10 3 1 219.98 253.37 45.72 o -9 3 1 225.03 182.02 32.65 o -8 3 1 299.27 317.32 36.83 o -7 3 1 230.44 342.42 29.32 o -6 3 1 2855.98 2720.85 68.36 o -5 3 1 1145.42 1180.97 36.23 o -4 3 1 444.47 449.45 19.76 o -3 3 1 260.72 313.02 26.62 o -2 3 1 3332.17 3084.01 61.56 o -1 3 1 960.49 852.82 35.07 o 0 3 1 1783.33 1670.58 42.30 o 1 3 1 106.01 136.86 13.28 o 2 3 1 2965.12 2852.64 57.60 o 3 3 1 340.80 363.56 38.26 o 4 3 1 2133.50 2092.50 52.26 o 5 3 1 95.59 164.62 18.83 o 6 3 1 8.90 -9.47 13.42 o 7 3 1 449.59 475.97 52.63 o 8 3 1 57.89 54.18 25.71 o 9 3 1 133.83 83.34 29.89 o 10 3 1 61.74 64.71 28.43 o 11 3 1 12.26 11.62 26.81 o 12 3 1 11.19 -17.58 32.06 o 13 3 1 5.48 -2.65 34.95 o -13 4 1 0.06 10.50 80.54 o -12 4 1 24.40 3.22 43.92 o -11 4 1 14.87 -7.15 41.96 o -10 4 1 247.27 335.62 90.57 o -9 4 1 132.16 156.63 35.26 o -8 4 1 131.93 115.59 29.85 o -7 4 1 46.69 18.08 21.01 o -6 4 1 183.25 190.47 23.54 o -5 4 1 236.33 286.21 31.72 o -4 4 1 373.02 402.36 22.60 o -3 4 1 1949.92 1605.65 38.38 o -2 4 1 758.78 656.02 24.84 o -1 4 1 1405.01 1420.09 39.97 o 0 4 1 144.73 162.90 18.30 o 1 4 1 608.98 510.78 20.89 o 2 4 1 577.73 485.01 17.45 o 3 4 1 1016.81 813.34 23.99 o 4 4 1 176.15 228.33 25.95 o 5 4 1 59.07 150.01 27.30 o 6 4 1 60.95 80.64 24.30 o 7 4 1 54.64 60.46 26.41 o 8 4 1 4.11 -24.49 24.49 o 9 4 1 85.17 73.26 31.27 o 10 4 1 29.31 -9.28 28.27 o 11 4 1 0.19 -6.36 42.46 o 12 4 1 9.22 9.06 60.68 o 13 4 1 0.69 5.15 60.48 o -13 5 1 0.37 13.97 54.90 o -12 5 1 20.57 32.19 47.58 o -11 5 1 69.11 82.56 46.00 o -10 5 1 1.25 -12.38 37.86 o -9 5 1 11.33 -34.36 34.36 o -8 5 1 318.85 397.37 54.61 o -7 5 1 31.60 -18.83 22.00 o -6 5 1 2.62 -7.19 17.01 o -5 5 1 51.07 62.78 15.56 o -4 5 1 5.71 -2.06 12.38 o -3 5 1 836.06 883.07 27.13 o -2 5 1 172.35 204.17 22.07 o -1 5 1 1098.23 976.00 33.39 o 0 5 1 96.66 115.88 18.61 o 1 5 1 117.72 136.32 19.24 o 2 5 1 470.42 481.38 39.88 o 3 5 1 251.54 281.31 20.44 o 4 5 1 237.67 328.45 38.55 o 5 5 1 31.71 15.41 15.93 o 6 5 1 325.42 391.45 51.71 o 7 5 1 291.33 294.78 52.66 o 8 5 1 8.56 7.87 34.59 o 9 5 1 0.79 -18.88 27.56 o 10 5 1 2.05 2.29 54.50 o 11 5 1 15.28 -5.58 44.38 o 12 5 1 13.91 14.16 47.45 o -12 6 1 1.25 11.03 53.85 o -11 6 1 41.58 -23.22 47.92 o -10 6 1 27.33 -39.87 39.87 o -9 6 1 45.50 62.31 44.60 o -8 6 1 38.46 3.16 43.10 o -7 6 1 0.10 -0.72 34.70 o -6 6 1 1.80 2.13 30.40 o -5 6 1 146.91 196.12 22.41 o -4 6 1 142.97 143.10 19.57 o -3 6 1 57.24 77.18 19.35 o -2 6 1 35.94 8.42 16.26 o -1 6 1 2088.31 1956.20 55.76 o 0 6 1 676.41 641.78 28.16 o 1 6 1 162.98 171.58 23.78 o 2 6 1 700.15 729.60 29.78 o 3 6 1 371.77 484.50 43.20 o 4 6 1 64.03 90.61 17.79 o 5 6 1 82.29 86.94 27.06 o 6 6 1 4.75 1.50 25.76 o 7 6 1 109.20 143.66 34.18 o 8 6 1 53.67 81.74 105.56 o 9 6 1 11.09 -19.83 39.84 o 10 6 1 40.10 -42.72 43.14 o 11 6 1 35.39 7.56 77.21 o 12 6 1 1.80 -39.56 48.81 o -11 7 1 45.81 8.89 52.01 o -10 7 1 21.02 -36.55 42.14 o -9 7 1 8.46 -11.16 40.46 o -8 7 1 207.91 224.33 65.60 o -7 7 1 27.12 13.26 37.24 o -6 7 1 74.98 36.83 44.81 o -5 7 1 177.78 146.20 31.12 o -4 7 1 88.50 93.91 23.66 o -3 7 1 66.40 68.32 22.79 o -2 7 1 37.48 37.53 20.41 o -1 7 1 1.11 2.08 19.32 o 0 7 1 0.35 -16.72 16.72 o 1 7 1 83.63 98.13 22.86 o 2 7 1 147.24 181.89 26.26 o 3 7 1 7.77 11.17 18.22 o 4 7 1 113.36 109.36 26.62 o 5 7 1 26.92 28.72 25.71 o 6 7 1 5.20 -9.68 34.79 o 7 7 1 13.65 -15.38 33.63 o 8 7 1 264.29 297.56 61.34 o 9 7 1 1.35 33.18 46.61 o 10 7 1 0.91 -7.58 48.95 o 11 7 1 3.26 -75.44 75.44 o -11 8 1 0.95 -30.66 53.43 o -10 8 1 43.42 32.73 51.68 o -9 8 1 34.70 -15.19 43.96 o -8 8 1 25.72 -8.18 39.81 o -7 8 1 162.33 148.48 52.95 o -6 8 1 17.74 21.09 41.68 o -5 8 1 135.68 173.25 50.36 o -4 8 1 70.27 103.76 27.92 o -3 8 1 322.90 345.64 35.12 o -2 8 1 288.08 296.88 34.18 o -1 8 1 60.18 54.56 25.10 o 0 8 1 528.12 577.39 85.96 o 1 8 1 432.10 419.80 37.21 o 2 8 1 48.64 70.17 24.92 o 3 8 1 253.47 381.26 44.26 o 4 8 1 31.39 0.99 33.34 o 5 8 1 206.10 207.61 49.71 o 6 8 1 165.24 218.12 56.09 o 7 8 1 33.22 38.39 45.62 o 8 8 1 29.82 26.18 45.04 o 9 8 1 0.27 -26.62 47.42 o 10 8 1 3.29 -47.68 47.68 o -10 9 1 1.98 -0.67 58.31 o -9 9 1 5.26 -0.79 70.07 o -8 9 1 1.89 -9.88 46.85 o -7 9 1 1.38 -38.15 42.52 o -6 9 1 133.02 199.78 57.52 o -5 9 1 38.23 54.25 43.69 o -4 9 1 0.87 -12.39 37.95 o -3 9 1 696.79 795.77 131.87 o -2 9 1 235.12 276.38 37.87 o -1 9 1 259.04 217.97 34.37 o 0 9 1 4.22 3.53 26.97 o 1 9 1 362.07 424.73 66.04 o 2 9 1 356.96 370.47 47.22 o 3 9 1 230.99 284.48 106.65 o 4 9 1 362.63 406.85 62.27 o 5 9 1 151.33 149.15 49.31 o 6 9 1 69.21 72.31 45.47 o 7 9 1 19.49 24.86 44.79 o 8 9 1 5.07 -41.46 41.46 o 9 9 1 31.45 9.63 56.49 o 10 9 1 44.23 -23.34 117.51 o -9 10 1 19.05 -34.82 56.25 o -8 10 1 17.80 -48.63 50.87 o -7 10 1 0.40 -42.52 76.60 o -6 10 1 72.28 63.79 64.90 o -5 10 1 5.50 -11.10 42.76 o -4 10 1 5.88 1.95 43.84 o -3 10 1 165.50 108.20 50.83 o -2 10 1 73.66 42.50 34.58 o -1 10 1 237.40 260.76 38.67 o 0 10 1 218.23 199.77 35.66 o 1 10 1 8.67 -4.23 33.18 o 2 10 1 72.49 45.74 44.53 o 3 10 1 0.97 -36.88 36.88 o 4 10 1 0.00 -28.97 38.88 o 5 10 1 94.40 96.90 79.96 o 6 10 1 1.24 -20.67 63.85 o 7 10 1 3.02 -38.15 55.53 o 8 10 1 6.26 -37.38 49.65 o -7 11 1 38.07 11.28 55.25 o -6 11 1 1.81 11.05 52.22 o -5 11 1 108.64 150.57 58.43 o -4 11 1 49.52 76.79 52.70 o -3 11 1 112.56 81.06 51.68 o -2 11 1 10.70 -25.13 36.53 o -1 11 1 40.43 40.57 38.38 o 0 11 1 11.19 24.83 37.03 o 1 11 1 85.14 22.24 36.05 o 2 11 1 0.24 -41.40 41.40 o 3 11 1 22.92 -7.96 45.55 o 4 11 1 8.18 -44.43 44.43 o 5 11 1 96.86 75.93 55.86 o 6 11 1 5.07 -12.81 68.51 o 7 11 1 6.38 -48.98 48.98 o -5 12 1 1.52 -26.12 52.20 o -4 12 1 3.43 -37.98 47.16 o -3 12 1 5.38 -22.60 48.95 o -2 12 1 21.03 24.18 79.36 o -1 12 1 0.13 4.38 50.89 o 0 12 1 3.28 -23.20 51.40 o 1 12 1 0.09 -7.75 46.08 o 2 12 1 0.00 -10.71 63.88 o 3 12 1 0.36 -24.49 48.89 o 4 12 1 31.82 35.15 56.94 o 5 12 1 20.86 -8.78 52.86 o -1 13 1 1.23 21.40 81.63 o 0 13 1 0.21 -37.65 80.89 o 1 13 1 2.72 38.04 86.04 o -14 0 2 24.84 69.80 132.80 o -13 0 2 17.73 31.95 97.19 o -12 0 2 30.95 32.45 79.56 o -11 0 2 294.15 271.34 100.29 o -10 0 2 152.78 172.73 60.28 o -9 0 2 1.77 -12.76 23.91 o -8 0 2 644.30 652.02 41.81 o -6 0 2 122.80 119.01 34.78 o -5 0 2 1.51 28.78 22.88 o -4 0 2 3080.13 3024.59 139.92 o -3 0 2 2.25 -5.35 12.93 o -2 0 2 1006.58 967.05 34.64 o -1 0 2 34592.55 37413.66 1501.44 o 0 0 2 192.69 204.49 14.00 o 1 0 2 15811.23 16836.80 455.40 o 2 0 2 95.12 87.83 15.81 o 3 0 2 7480.66 7398.02 217.02 o 4 0 2 7584.93 7520.82 223.74 o 5 0 2 18.75 46.22 18.15 o 6 0 2 2191.29 2314.71 84.35 o 7 0 2 1.46 25.38 21.80 o 8 0 2 6.60 -2.21 23.57 o 9 0 2 346.27 192.88 54.71 o 10 0 2 28.67 28.43 40.47 o 11 0 2 0.01 12.48 43.24 o -14 1 2 6.77 95.35 102.34 o -13 1 2 0.74 7.49 81.81 o -12 1 2 79.44 116.73 72.00 o -11 1 2 18.06 115.19 64.32 o -10 1 2 41.20 -7.62 33.55 o -9 1 2 68.18 19.26 27.41 o -8 1 2 0.03 -11.05 15.42 o -7 1 2 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