#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180974 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205447.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_2205447_Fobs loop_ _publ_author_name 'Choudhary, M. Iqbal' 'Lannang, Alain Meli' 'Ali, Shamsher' 'Anjum, Shazia' 'Fun, Hoong-Kun' _publ_section_title ; (E)-1-(1,3,6,8-Tetramethoxynaphthalen-2-yl)but-2-en-1-one ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1015 _journal_page_last o1017 _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 101.443 _cell_angle_gamma 90.000 _cell_length_a 8.2731 _cell_length_b 25.4934 _cell_length_c 8.1129 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file ci6540Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fun in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 196.82 _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 3787.24 3985.68 73.31 o 2 0 0 4695.24 4633.80 66.16 o 3 0 0 289.18 241.71 4.44 o 4 0 0 2734.29 3091.23 33.46 o 5 0 0 3098.83 3136.67 34.09 o 6 0 0 143.83 137.83 3.02 o 7 0 0 80.10 76.99 1.66 o 8 0 0 40.34 37.06 1.58 o 9 0 0 43.10 40.60 1.70 o 1 1 0 351.79 354.35 2.80 o 2 1 0 300.13 301.19 2.47 o 3 1 0 3216.29 3258.43 25.34 o 4 1 0 126.02 121.79 2.45 o 5 1 0 5.61 7.13 0.64 o 6 1 0 22.05 18.16 0.55 o 7 1 0 4.18 4.33 0.37 o 8 1 0 3.80 3.86 0.51 o 9 1 0 0.12 0.53 0.54 o 0 2 0 362.13 189.03 4.19 o 1 2 0 6.95 5.85 0.14 o 2 2 0 288.10 322.61 2.50 o 3 2 0 1.14 0.02 0.23 o 4 2 0 2.13 2.54 0.23 o 5 2 0 102.71 124.26 1.29 o 6 2 0 0.16 -0.21 0.22 o 7 2 0 27.59 28.36 0.72 o 8 2 0 48.35 47.35 1.22 o 9 2 0 26.12 28.81 1.39 o 1 3 0 8771.64 8007.89 326.17 o 2 3 0 8199.62 8035.41 76.53 o 3 3 0 286.14 287.20 2.31 o 4 3 0 604.62 683.53 5.22 o 5 3 0 181.42 193.44 1.80 o 6 3 0 199.17 178.88 1.93 o 7 3 0 288.42 269.60 2.74 o 8 3 0 84.23 92.42 1.74 o 9 3 0 3.71 2.82 0.52 o 0 4 0 5743.67 6025.67 76.19 o 1 4 0 3710.27 3893.51 30.65 o 2 4 0 435.67 424.32 3.21 o 3 4 0 16.77 18.02 0.49 o 4 4 0 1041.74 1116.85 8.29 o 5 4 0 61.73 51.49 0.81 o 6 4 0 50.86 52.00 0.98 o 7 4 0 0.18 -0.05 0.24 o 8 4 0 6.14 7.17 0.62 o 9 4 0 2.38 3.36 0.54 o 1 5 0 801.59 748.76 5.93 o 2 5 0 803.81 771.78 5.85 o 3 5 0 129.01 112.49 1.06 o 4 5 0 53.49 49.63 1.01 o 5 5 0 0.20 0.24 0.21 o 6 5 0 17.32 14.98 0.49 o 7 5 0 37.91 34.92 0.84 o 8 5 0 97.93 90.01 1.71 o 9 5 0 3.87 5.00 0.59 o 0 6 0 1347.13 1306.68 14.20 o 1 6 0 4169.12 4351.22 33.59 o 2 6 0 2248.82 2382.70 17.25 o 3 6 0 28.60 20.42 0.38 o 4 6 0 936.58 962.52 7.21 o 5 6 0 0.02 0.89 0.24 o 6 6 0 9.30 8.98 0.40 o 7 6 0 12.60 14.34 0.62 o 8 6 0 9.06 7.35 0.62 o 9 6 0 2.95 1.82 0.47 o 1 7 0 52.92 55.57 0.66 o 2 7 0 572.57 539.23 4.07 o 3 7 0 1056.74 1074.97 7.95 o 4 7 0 8.55 10.18 0.34 o 5 7 0 235.19 199.76 1.85 o 6 7 0 32.12 25.50 0.61 o 7 7 0 1.49 1.90 0.53 o 8 7 0 32.03 26.83 0.86 o 9 7 0 0.01 0.47 0.69 o 0 8 0 2741.57 2777.58 39.48 o 1 8 0 1457.31 1517.85 11.66 o 2 8 0 665.21 685.51 5.13 o 3 8 0 374.55 402.79 3.18 o 4 8 0 15.65 15.38 0.39 o 5 8 0 46.36 42.54 0.74 o 6 8 0 0.05 1.21 0.25 o 7 8 0 7.41 9.69 0.54 o 8 8 0 2.90 4.46 0.48 o 9 8 0 11.73 13.87 0.82 o 1 9 0 109.50 80.03 0.81 o 2 9 0 118.78 103.56 1.04 o 3 9 0 3.13 2.00 0.39 o 4 9 0 21.94 19.22 0.51 o 5 9 0 33.06 31.10 0.59 o 6 9 0 5.55 5.13 0.35 o 7 9 0 3.47 3.60 0.41 o 8 9 0 59.80 60.01 1.24 o 9 9 0 91.48 93.08 1.87 o 0 10 0 1043.52 1035.68 11.38 o 1 10 0 113.55 119.34 1.13 o 2 10 0 508.62 511.21 4.15 o 3 10 0 4.50 6.37 0.27 o 4 10 0 9.68 9.98 0.34 o 5 10 0 6.06 6.69 0.33 o 6 10 0 2.02 2.68 0.31 o 7 10 0 1.27 0.41 0.35 o 8 10 0 0.25 1.26 0.40 o 9 10 0 9.38 10.38 0.74 o 1 11 0 255.84 267.92 2.29 o 2 11 0 321.64 337.43 3.13 o 3 11 0 104.61 81.96 0.96 o 4 11 0 27.58 28.35 0.57 o 5 11 0 25.07 23.24 0.57 o 6 11 0 94.84 84.72 1.19 o 7 11 0 8.84 7.67 0.51 o 8 11 0 0.07 0.67 0.36 o 0 12 0 99.50 119.74 1.93 o 1 12 0 9.13 10.50 0.31 o 2 12 0 27.88 22.41 0.48 o 3 12 0 318.69 299.26 2.65 o 4 12 0 175.32 182.48 1.83 o 5 12 0 20.06 14.97 0.50 o 6 12 0 13.79 12.41 0.50 o 7 12 0 35.97 34.14 0.89 o 8 12 0 0.37 0.67 0.39 o 1 13 0 1026.05 1115.92 8.72 o 2 13 0 20.79 21.84 0.49 o 3 13 0 24.33 23.90 0.50 o 4 13 0 15.29 16.13 0.47 o 5 13 0 258.55 251.00 2.45 o 6 13 0 3.08 4.85 0.64 o 7 13 0 87.35 79.03 1.53 o 8 13 0 24.17 25.82 0.95 o 0 14 0 34.37 37.45 1.53 o 1 14 0 141.00 111.28 1.14 o 2 14 0 184.81 189.43 2.19 o 3 14 0 26.72 25.69 0.58 o 4 14 0 11.19 12.01 0.42 o 5 14 0 110.17 115.71 1.55 o 6 14 0 2.98 3.46 0.37 o 7 14 0 4.38 4.51 0.49 o 8 14 0 0.16 0.86 0.39 o 1 15 0 6.42 9.86 0.31 o 2 15 0 4.31 3.89 0.34 o 3 15 0 44.28 40.19 0.74 o 4 15 0 44.86 44.14 0.83 o 5 15 0 23.92 22.54 0.66 o 6 15 0 69.80 75.69 1.26 o 7 15 0 0.15 0.58 0.43 o 8 15 0 13.52 15.90 0.80 o 0 16 0 322.89 314.75 3.86 o 1 16 0 1202.42 1246.90 9.77 o 2 16 0 110.87 96.56 1.24 o 3 16 0 49.71 48.91 0.93 o 4 16 0 272.18 277.44 2.89 o 5 16 0 267.96 270.41 2.91 o 6 16 0 41.39 40.41 1.27 o 7 16 0 2.22 1.52 0.40 o 8 16 0 0.31 -0.08 0.36 o 1 17 0 0.28 1.09 0.45 o 2 17 0 155.17 162.71 1.82 o 3 17 0 32.04 29.37 0.97 o 4 17 0 23.92 19.92 0.62 o 5 17 0 81.24 80.67 1.28 o 6 17 0 15.26 16.23 0.76 o 7 17 0 2.70 2.82 0.46 o 0 18 0 15.55 14.32 0.71 o 1 18 0 266.91 273.76 3.09 o 2 18 0 51.43 44.76 0.80 o 3 18 0 327.88 335.89 3.37 o 4 18 0 66.02 64.58 1.09 o 5 18 0 2.80 2.94 0.37 o 6 18 0 0.94 1.87 0.40 o 7 18 0 2.54 3.54 0.48 o 1 19 0 119.18 113.55 1.61 o 2 19 0 151.87 150.18 2.27 o 3 19 0 1864.90 1955.66 16.71 o 4 19 0 70.93 64.96 1.11 o 5 19 0 108.46 109.12 1.79 o 6 19 0 46.36 46.25 1.61 o 7 19 0 8.71 11.28 0.69 o 0 20 0 139.44 140.11 2.66 o 1 20 0 76.28 79.48 1.29 o 2 20 0 175.80 180.25 2.31 o 3 20 0 535.63 550.59 5.80 o 4 20 0 14.31 13.63 0.65 o 5 20 0 2.81 1.77 0.35 o 6 20 0 76.38 78.14 1.69 o 7 20 0 0.21 0.18 0.37 o 1 21 0 72.26 67.76 1.20 o 2 21 0 78.12 87.37 2.03 o 3 21 0 14.66 14.77 0.88 o 4 21 0 10.57 9.28 0.54 o 5 21 0 8.73 9.99 0.53 o 6 21 0 30.68 39.38 1.57 o 0 22 0 159.53 166.82 3.11 o 1 22 0 35.63 37.62 1.00 o 2 22 0 1045.44 1100.53 15.94 o 3 22 0 714.31 769.48 9.13 o 4 22 0 126.73 129.80 2.47 o 5 22 0 10.47 11.59 0.73 o 6 22 0 1.99 2.14 0.62 o 1 23 0 71.10 69.25 2.89 o 2 23 0 166.54 177.46 2.79 o 3 23 0 95.72 106.77 2.03 o 4 23 0 36.53 37.03 1.15 o 5 23 0 0.00 -0.05 0.54 o 6 23 0 18.59 20.67 1.87 o 0 24 0 0.72 0.73 0.77 o 1 24 0 14.52 13.17 0.98 o 2 24 0 0.01 1.16 0.64 o 3 24 0 52.29 55.27 1.83 o 4 24 0 7.13 6.85 1.17 o 5 24 0 0.54 1.04 0.94 o 1 25 0 1.97 2.93 1.19 o 2 25 0 126.63 124.11 4.27 o 3 25 0 0.57 1.50 0.63 o 4 25 0 3.14 4.77 0.78 o 5 25 0 7.66 11.38 1.53 o 0 26 0 88.13 90.73 3.42 o 1 26 0 5.91 5.54 0.80 o 2 26 0 59.13 51.91 1.82 o 3 26 0 4.02 3.37 0.74 o 4 26 0 0.51 2.04 0.68 o 1 27 0 3.37 3.59 0.76 o 2 27 0 2.26 2.77 0.71 o 3 27 0 1.73 1.65 0.70 o 4 27 0 9.21 8.82 0.96 o 0 28 0 2.78 3.52 1.04 o 1 28 0 4.11 4.87 1.14 o 2 28 0 30.40 33.89 1.53 o 3 28 0 0.02 -0.09 1.38 o 1 29 0 0.60 0.62 0.66 o 2 29 0 0.07 0.43 0.90 o 0 30 0 0.00 0.78 0.82 o 1 30 0 1.48 2.45 0.70 o -9 1 1 22.60 25.41 0.94 o -8 1 1 9.45 8.95 0.49 o -7 1 1 32.02 33.02 0.77 o -6 1 1 0.13 0.31 0.26 o -5 1 1 77.09 70.11 0.97 o -4 1 1 25.76 19.80 0.49 o -3 1 1 2276.21 2374.53 18.77 o -2 1 1 740.27 708.68 5.56 o -1 1 1 3872.03 4114.09 31.85 o 0 1 1 463.58 419.17 3.32 o 1 1 1 4252.98 4574.12 43.14 o 2 1 1 175.29 197.54 1.83 o 3 1 1 414.07 402.66 3.33 o 4 1 1 6.23 2.73 0.21 o 5 1 1 1.86 2.44 0.24 o 6 1 1 83.97 75.12 1.22 o 7 1 1 15.19 13.65 0.72 o 8 1 1 28.91 29.21 1.17 o 9 1 1 3.25 3.16 0.55 o -9 2 1 7.27 9.77 0.68 o -8 2 1 30.30 30.10 0.79 o -7 2 1 130.58 116.57 1.51 o -6 2 1 1164.40 1209.29 9.73 o -5 2 1 535.67 537.44 4.56 o -4 2 1 206.72 202.87 1.92 o -3 2 1 30.12 25.57 0.85 o -2 2 1 3341.57 3424.81 26.40 o -1 2 1 15802.71 14155.85 1951.04 o 0 2 1 1305.86 1363.80 13.08 o 1 2 1 1772.45 1801.58 17.40 o 2 2 1 916.68 931.94 8.84 o 3 2 1 79.80 86.40 0.93 o 4 2 1 49.62 76.38 0.94 o 5 2 1 1.76 2.32 0.25 o 6 2 1 202.96 196.23 2.29 o 7 2 1 83.78 84.42 1.81 o 8 2 1 104.55 113.44 2.01 o 9 2 1 1.07 1.54 0.46 o -9 3 1 5.34 6.04 0.60 o -8 3 1 3.07 2.66 0.41 o -7 3 1 50.30 44.33 0.89 o -6 3 1 17.35 18.86 0.63 o -5 3 1 4.86 3.52 0.33 o -4 3 1 179.33 174.41 1.71 o -3 3 1 549.39 554.90 4.49 o -2 3 1 3466.87 3421.33 26.22 o -1 3 1 688.87 730.08 5.82 o 0 3 1 253.28 218.27 2.20 o 1 3 1 188.61 165.52 1.56 o 2 3 1 79.47 59.48 0.86 o 3 3 1 82.54 71.78 0.85 o 4 3 1 9.77 14.31 0.68 o 5 3 1 160.67 154.30 1.82 o 6 3 1 166.29 167.83 2.04 o 7 3 1 32.69 30.22 0.97 o 8 3 1 55.32 55.89 1.37 o 9 3 1 2.38 3.39 0.54 o -9 4 1 9.88 12.08 0.91 o -8 4 1 13.55 12.44 0.54 o -7 4 1 105.93 101.19 1.52 o -6 4 1 60.72 63.74 1.08 o -5 4 1 30.17 41.22 0.78 o -4 4 1 811.01 796.47 7.02 o -3 4 1 200.03 200.75 1.81 o -2 4 1 7716.45 7964.17 66.85 o -1 4 1 7530.52 8050.27 103.28 o 0 4 1 249.28 225.77 2.10 o 1 4 1 66.86 56.34 0.59 o 2 4 1 4825.65 5045.64 42.40 o 3 4 1 1862.45 1942.35 14.93 o 4 4 1 143.37 110.92 1.21 o 5 4 1 48.19 46.10 0.69 o 6 4 1 150.53 145.62 1.85 o 7 4 1 1.63 1.86 0.56 o 8 4 1 26.26 30.42 1.06 o 9 4 1 11.05 12.29 0.80 o -9 5 1 47.04 49.11 1.30 o -8 5 1 20.27 24.45 0.70 o -7 5 1 11.75 11.75 0.49 o -6 5 1 269.51 264.73 2.58 o -5 5 1 40.52 42.64 0.72 o -4 5 1 126.58 117.44 1.26 o -3 5 1 27.98 29.18 0.54 o -2 5 1 5597.57 5794.74 48.99 o -1 5 1 38736.19 27210.01 517.43 o 0 5 1 326.29 245.44 2.07 o 1 5 1 1394.80 1341.13 9.74 o 2 5 1 292.26 247.62 1.99 o 3 5 1 4598.44 4983.64 36.03 o 4 5 1 467.92 476.66 3.77 o 5 5 1 111.44 117.62 1.25 o 6 5 1 5.13 5.33 0.40 o 7 5 1 39.81 38.53 1.06 o 8 5 1 90.40 85.62 1.71 o 9 5 1 9.15 8.60 0.73 o -9 6 1 64.07 65.79 1.35 o -8 6 1 1.24 1.04 0.31 o -7 6 1 0.03 0.51 0.24 o -6 6 1 3.59 3.33 0.34 o -5 6 1 21.71 27.96 0.59 o -4 6 1 244.28 242.01 2.22 o -3 6 1 266.52 266.13 2.32 o -2 6 1 2834.73 2996.02 22.99 o -1 6 1 17.76 17.28 0.41 o 0 6 1 762.93 748.91 5.52 o 1 6 1 1.23 1.96 0.18 o 2 6 1 143.14 133.00 1.18 o 3 6 1 1032.11 1102.27 8.14 o 4 6 1 100.21 99.76 1.06 o 5 6 1 5.17 4.95 0.27 o 6 6 1 1.30 0.32 0.28 o 7 6 1 1.64 2.01 0.44 o 8 6 1 37.03 46.66 1.96 o 9 6 1 46.76 52.41 1.42 o -9 7 1 2.67 4.65 0.52 o -8 7 1 9.24 10.03 0.51 o -7 7 1 65.42 58.43 1.00 o -6 7 1 4.04 4.12 0.33 o -5 7 1 239.73 232.55 2.24 o -4 7 1 404.66 394.25 3.38 o -3 7 1 0.03 1.34 0.19 o -2 7 1 2574.71 2582.08 19.73 o -1 7 1 1027.29 1020.00 8.64 o 0 7 1 2155.37 2239.46 16.20 o 1 7 1 214.39 220.92 1.77 o 2 7 1 808.21 770.25 5.73 o 3 7 1 228.42 196.33 3.93 o 4 7 1 6.25 10.63 0.34 o 5 7 1 17.36 19.38 0.47 o 6 7 1 61.15 52.25 1.01 o 7 7 1 97.35 86.95 1.63 o 8 7 1 71.95 69.28 1.54 o 9 7 1 4.39 4.79 0.64 o -9 8 1 12.78 16.58 0.74 o -8 8 1 129.52 131.92 2.14 o -7 8 1 52.17 46.90 0.89 o -6 8 1 66.28 66.93 1.01 o -5 8 1 65.14 65.26 1.20 o -4 8 1 247.52 237.15 2.20 o -3 8 1 61.94 52.48 0.69 o -2 8 1 2606.42 2838.49 23.70 o -1 8 1 2371.60 2454.60 20.47 o 0 8 1 613.69 612.27 4.57 o 1 8 1 300.71 304.24 2.38 o 2 8 1 1551.17 1591.52 11.58 o 3 8 1 1073.27 1283.12 9.45 o 4 8 1 306.44 303.50 2.55 o 5 8 1 14.22 16.21 0.44 o 6 8 1 104.88 98.21 1.46 o 7 8 1 96.41 87.43 1.64 o 8 8 1 40.31 46.90 1.28 o 9 8 1 22.49 24.72 1.03 o -9 9 1 14.45 20.89 0.82 o -8 9 1 23.80 25.79 0.84 o -7 9 1 0.39 0.41 0.27 o -6 9 1 10.68 7.89 0.40 o -5 9 1 70.17 68.50 1.11 o -4 9 1 406.49 428.96 3.66 o -3 9 1 1157.04 1264.48 9.87 o -2 9 1 454.49 423.45 3.81 o -1 9 1 822.32 873.75 7.47 o 0 9 1 35.40 43.04 0.56 o 1 9 1 356.79 360.48 2.80 o 2 9 1 321.79 352.36 2.79 o 3 9 1 245.17 250.83 2.12 o 4 9 1 938.79 1015.90 7.64 o 5 9 1 1.70 3.39 0.27 o 6 9 1 1.81 2.20 0.34 o 7 9 1 13.37 13.39 0.64 o 8 9 1 51.54 54.25 1.37 o -9 10 1 1.48 1.95 0.48 o -8 10 1 61.97 61.22 1.43 o -7 10 1 33.48 33.29 0.76 o -6 10 1 67.60 58.81 1.32 o -5 10 1 94.00 79.87 1.06 o -4 10 1 2.35 2.06 0.23 o -3 10 1 562.27 605.91 4.93 o -2 10 1 252.08 253.55 2.73 o -1 10 1 1656.30 1841.09 15.44 o 0 10 1 38.15 43.32 1.00 o 1 10 1 35.92 22.54 0.43 o 2 10 1 23.66 16.85 0.44 o 3 10 1 7.62 9.05 0.31 o 4 10 1 63.37 56.67 0.78 o 5 10 1 42.55 47.52 0.75 o 6 10 1 2.73 2.26 0.34 o 7 10 1 222.88 209.07 2.56 o 8 10 1 24.53 23.63 1.73 o -9 11 1 2.02 2.18 0.47 o -8 11 1 4.97 5.80 0.55 o -7 11 1 11.14 15.31 0.57 o -6 11 1 3.96 1.66 0.34 o -5 11 1 223.70 227.48 2.24 o -4 11 1 3.71 7.63 0.57 o -3 11 1 3.95 2.35 0.20 o -2 11 1 287.16 245.67 2.69 o -1 11 1 1.78 1.05 0.28 o 0 11 1 289.55 307.75 2.58 o 1 11 1 1.52 2.51 0.15 o 2 11 1 196.19 206.25 1.78 o 3 11 1 11.35 5.64 0.26 o 4 11 1 143.21 151.88 1.50 o 5 11 1 79.53 83.82 1.05 o 6 11 1 28.45 21.68 0.69 o 7 11 1 31.63 23.52 0.80 o 8 11 1 24.82 23.73 0.97 o -9 12 1 4.64 6.12 0.61 o -8 12 1 1.95 2.53 0.51 o -7 12 1 24.10 22.37 0.71 o -6 12 1 20.05 18.68 0.70 o -5 12 1 184.11 190.42 2.28 o -4 12 1 0.24 0.12 0.29 o -3 12 1 296.09 308.57 2.99 o -2 12 1 22.43 18.73 0.44 o -1 12 1 132.23 149.33 1.57 o 0 12 1 284.99 319.49 2.69 o 1 12 1 37.01 34.13 0.49 o 2 12 1 3.63 8.13 0.28 o 3 12 1 6.18 4.98 0.25 o 4 12 1 426.72 459.60 3.73 o 5 12 1 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