#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213364.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_2213364_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Bolte, Michael' _publ_section_title ; 5,6,7-Trimethoxy-2,3-dihydroinden-1-one ; _journal_coeditor_code HB2386 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2757 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.070 _cell_angle_gamma 90.000 _cell_length_a 8.9319 _cell_length_b 7.2870 _cell_length_c 16.8250 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file hb2386Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sa3 in P21/n Indanone' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.13 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 18708.53 18982.96 516.86 o 4 0 0 461.24 472.44 16.75 o 6 0 0 436.79 409.43 7.22 o 8 0 0 457.56 491.66 9.82 o 10 0 0 226.93 217.09 6.91 o 1 1 0 1136.42 1002.85 23.36 o 2 1 0 4768.05 4467.42 118.41 o 3 1 0 1517.10 1522.69 28.09 o 4 1 0 71.34 61.25 1.37 o 5 1 0 353.08 354.81 6.23 o 6 1 0 396.54 422.33 10.12 o 7 1 0 95.01 94.48 2.61 o 8 1 0 36.49 40.68 0.94 o 9 1 0 0.68 0.59 0.84 o 10 1 0 31.88 28.50 1.12 o 11 1 0 1.97 2.83 0.87 o 0 2 0 5634.29 5411.98 103.80 o 1 2 0 199.48 166.58 1.85 o 2 2 0 390.07 373.11 3.98 o 3 2 0 123.03 127.96 3.26 o 4 2 0 0.78 1.78 0.68 o 5 2 0 13.07 12.21 0.74 o 6 2 0 29.52 38.44 0.84 o 7 2 0 330.14 321.22 7.96 o 8 2 0 14.60 16.66 0.92 o 9 2 0 1.72 2.32 0.91 o 10 2 0 9.63 7.70 0.90 o 11 2 0 37.78 39.80 1.24 o 1 3 0 0.02 0.77 0.62 o 2 3 0 50.46 45.19 1.10 o 3 3 0 39.83 41.18 0.96 o 4 3 0 7.05 9.57 0.85 o 5 3 0 382.69 389.68 7.13 o 6 3 0 12.88 12.57 0.78 o 7 3 0 32.53 31.70 1.45 o 8 3 0 38.81 40.89 1.25 o 9 3 0 128.20 122.97 1.21 o 10 3 0 96.28 98.93 2.90 o 0 4 0 666.27 610.42 6.24 o 1 4 0 2180.27 2437.48 6.79 o 2 4 0 91.69 106.03 1.36 o 3 4 0 1138.37 1214.68 11.34 o 4 4 0 269.62 284.48 5.37 o 5 4 0 262.82 253.33 1.78 o 6 4 0 130.52 141.80 2.69 o 7 4 0 371.07 368.23 6.79 o 8 4 0 42.26 42.28 2.26 o 9 4 0 331.28 331.88 6.76 o 10 4 0 0.03 0.90 0.87 o 1 5 0 0.39 3.43 0.80 o 2 5 0 673.11 679.56 11.29 o 3 5 0 85.16 97.67 3.06 o 4 5 0 136.98 140.78 2.13 o 5 5 0 32.17 29.78 1.39 o 6 5 0 0.49 0.23 0.80 o 7 5 0 52.49 51.10 1.67 o 8 5 0 23.87 23.17 1.02 o 9 5 0 21.37 19.64 1.12 o 0 6 0 154.33 135.06 2.02 o 1 6 0 16.75 25.27 1.11 o 2 6 0 173.51 161.21 1.84 o 3 6 0 419.95 395.56 6.79 o 4 6 0 122.14 116.82 2.88 o 5 6 0 268.91 272.03 3.35 o 6 6 0 3.77 3.21 0.93 o 7 6 0 3.07 4.31 0.91 o 8 6 0 0.62 0.45 0.94 o 1 7 0 4.03 5.83 1.07 o 2 7 0 37.63 34.47 1.36 o 3 7 0 11.05 11.35 1.03 o 4 7 0 8.87 9.33 0.97 o 5 7 0 0.24 1.68 0.97 o 6 7 0 0.89 1.39 0.90 o 7 7 0 36.32 37.13 1.04 o 0 8 0 53.96 42.51 2.48 o 1 8 0 4.97 2.84 1.31 o 2 8 0 17.43 24.76 1.55 o 3 8 0 43.80 37.17 1.30 o 4 8 0 23.27 25.02 1.18 o 5 8 0 38.61 37.39 1.28 o 6 8 0 18.86 19.35 1.24 o 1 9 0 0.03 1.05 2.14 o 2 9 0 71.49 67.15 1.93 o 3 9 0 1.61 3.20 1.49 o -11 0 1 7.50 7.90 1.28 o -9 0 1 79.03 77.64 2.57 o -7 0 1 1.26 0.71 0.93 o -5 0 1 2777.11 2842.54 45.46 o -3 0 1 1412.52 1230.79 27.71 o 3 0 1 21463.13 23747.74 76.59 o 5 0 1 2096.27 2075.39 28.24 o 7 0 1 171.27 174.30 1.74 o 9 0 1 19.25 16.85 1.25 o 11 0 1 2.63 3.81 1.35 o -11 1 1 173.52 164.25 2.03 o -10 1 1 13.73 12.01 1.04 o -9 1 1 36.95 37.12 0.84 o -8 1 1 0.03 0.42 0.77 o -7 1 1 111.87 107.39 1.85 o -6 1 1 25.47 22.47 0.71 o -5 1 1 110.58 105.68 1.24 o -4 1 1 36.60 33.33 0.81 o -3 1 1 100.91 84.39 1.28 o -2 1 1 631.09 522.87 5.08 o -1 1 1 2.64 0.78 0.23 o 1 1 1 332.41 307.73 5.52 o 2 1 1 8446.75 8327.36 137.48 o 3 1 1 1019.48 1030.30 8.75 o 4 1 1 414.93 401.92 8.13 o 5 1 1 937.50 1035.61 15.63 o 6 1 1 5.88 8.29 0.83 o 7 1 1 0.44 0.91 0.65 o 8 1 1 0.03 0.87 0.82 o 9 1 1 54.75 56.63 1.62 o 10 1 1 90.78 87.31 1.92 o 11 1 1 0.11 0.43 0.86 o -11 2 1 1.37 2.50 1.22 o -10 2 1 81.62 78.26 2.18 o -9 2 1 0.16 2.10 0.81 o -8 2 1 229.55 222.11 3.44 o -7 2 1 3.34 11.86 4.50 o -6 2 1 160.06 171.13 2.34 o -5 2 1 233.11 228.33 7.47 o -4 2 1 56.93 63.55 0.97 o -3 2 1 215.76 205.58 5.46 o -2 2 1 179.13 156.95 2.82 o -1 2 1 69.06 57.27 1.11 o 0 2 1 2183.32 2005.69 33.90 o 1 2 1 126.67 127.38 1.57 o 2 2 1 5.61 9.18 0.57 o 3 2 1 613.73 589.18 10.71 o 4 2 1 20.50 19.68 0.82 o 5 2 1 4.91 5.20 0.81 o 6 2 1 122.45 118.55 3.13 o 7 2 1 65.48 69.82 1.65 o 8 2 1 9.70 12.25 0.76 o 9 2 1 8.16 5.87 0.79 o 10 2 1 0.10 -0.45 0.84 o 11 2 1 0.04 -0.15 1.18 o -11 3 1 2.56 2.04 1.20 o -10 3 1 0.11 1.12 0.91 o -9 3 1 9.74 11.87 0.95 o -8 3 1 5.20 6.33 0.82 o -7 3 1 84.80 85.45 1.03 o -6 3 1 80.40 79.00 1.24 o -5 3 1 112.36 126.75 1.79 o -4 3 1 0.92 0.92 0.63 o -3 3 1 1.46 0.85 0.63 o -2 3 1 473.53 455.45 3.55 o -1 3 1 700.55 737.99 5.87 o 0 3 1 151.17 162.19 1.59 o 1 3 1 761.22 800.94 5.26 o 2 3 1 846.31 830.35 6.84 o 3 3 1 5.75 14.26 1.61 o 4 3 1 75.87 60.37 1.79 o 5 3 1 86.55 79.91 3.32 o 6 3 1 0.16 -0.26 0.88 o 7 3 1 40.71 38.10 1.06 o 8 3 1 13.96 10.70 0.90 o 9 3 1 38.74 38.79 1.17 o 10 3 1 22.68 23.80 1.09 o -10 4 1 26.35 29.43 1.29 o -9 4 1 162.07 159.84 5.42 o -8 4 1 223.92 230.49 5.47 o -7 4 1 191.34 190.62 2.04 o -6 4 1 223.65 225.65 3.65 o -5 4 1 0.33 0.09 0.85 o -4 4 1 5.66 5.72 0.73 o -3 4 1 175.90 181.57 3.43 o -2 4 1 1.58 0.25 0.69 o -1 4 1 1161.13 1174.01 18.70 o 0 4 1 131.41 154.53 1.95 o 1 4 1 0.93 1.00 0.68 o 2 4 1 417.64 488.63 7.26 o 3 4 1 38.05 40.89 1.26 o 4 4 1 519.31 540.17 7.37 o 5 4 1 17.38 17.72 0.99 o 6 4 1 206.50 198.31 5.11 o 7 4 1 2.07 2.89 0.96 o 8 4 1 2.02 3.41 0.85 o 9 4 1 106.39 104.58 2.55 o 10 4 1 0.23 -0.08 1.05 o -9 5 1 68.35 68.90 1.22 o -8 5 1 0.76 1.51 0.90 o -7 5 1 283.80 293.80 5.76 o -6 5 1 85.25 84.41 1.58 o -5 5 1 22.00 23.13 1.26 o -4 5 1 341.26 339.38 3.92 o -3 5 1 16.10 13.37 0.86 o -2 5 1 2.19 2.37 0.84 o -1 5 1 48.24 42.69 1.11 o 0 5 1 1.30 2.56 0.76 o 1 5 1 31.40 34.64 1.09 o 2 5 1 5.15 3.51 0.98 o 3 5 1 99.45 100.29 1.45 o 4 5 1 12.52 20.33 0.90 o 5 5 1 201.50 193.60 3.75 o 6 5 1 174.21 184.08 2.61 o 7 5 1 66.91 68.09 1.24 o 8 5 1 49.41 44.95 1.21 o 9 5 1 44.17 43.68 1.31 o -8 6 1 5.24 5.57 0.92 o -7 6 1 20.43 19.50 0.95 o -6 6 1 21.79 23.09 1.03 o -5 6 1 3.17 4.22 0.80 o -4 6 1 6.60 6.42 0.99 o -3 6 1 0.58 2.34 0.91 o -2 6 1 67.35 68.70 1.21 o -1 6 1 258.98 265.61 4.49 o 0 6 1 599.03 609.38 6.84 o 1 6 1 12.07 12.50 1.04 o 2 6 1 3.79 2.92 0.99 o 3 6 1 95.54 106.06 2.16 o 4 6 1 15.70 15.15 0.97 o 5 6 1 2.71 4.10 0.93 o 6 6 1 5.58 6.48 0.95 o 7 6 1 17.28 15.64 1.05 o 8 6 1 18.74 19.77 1.04 o -7 7 1 9.70 11.61 0.94 o -6 7 1 41.53 37.29 1.05 o -5 7 1 87.44 84.60 1.68 o -4 7 1 105.38 107.78 2.00 o -3 7 1 65.53 62.02 1.72 o -2 7 1 26.43 22.64 1.25 o -1 7 1 154.92 145.10 1.90 o 0 7 1 81.70 63.03 1.86 o 1 7 1 360.91 339.48 19.36 o 2 7 1 44.89 35.60 1.37 o 3 7 1 60.93 55.20 1.38 o 4 7 1 51.37 48.39 1.16 o 5 7 1 3.13 3.73 0.98 o 6 7 1 11.33 12.92 1.00 o 7 7 1 4.81 4.53 0.92 o -6 8 1 6.27 5.48 1.07 o -5 8 1 123.61 125.20 2.07 o -4 8 1 5.16 3.60 1.43 o -3 8 1 47.95 45.18 1.55 o -2 8 1 42.57 37.58 1.60 o -1 8 1 6.18 7.50 1.40 o 0 8 1 64.70 63.03 2.09 o 1 8 1 0.01 0.67 1.37 o 2 8 1 9.04 13.08 1.61 o 3 8 1 58.31 53.58 1.35 o 4 8 1 31.93 30.48 1.12 o 5 8 1 53.91 53.18 1.36 o 6 8 1 25.72 26.21 1.18 o -3 9 1 1.04 3.12 1.68 o -2 9 1 1.02 1.37 1.49 o -1 9 1 0.01 -0.90 2.18 o 0 9 1 14.66 22.83 2.28 o 1 9 1 1.89 5.00 1.80 o 2 9 1 1.97 4.67 1.82 o 3 9 1 0.01 -0.70 1.33 o -10 0 2 164.93 150.57 1.80 o -8 0 2 206.92 203.61 9.06 o -6 0 2 0.11 -0.12 0.91 o -4 0 2 235.58 199.54 5.35 o -2 0 2 148.78 148.13 3.85 o 2 0 2 23143.98 26031.80 88.51 o 4 0 2 1063.90 1103.10 6.22 o 6 0 2 17.84 11.52 2.08 o 8 0 2 11.45 11.29 1.09 o 10 0 2 10.61 9.90 1.50 o -11 1 2 24.83 27.03 1.68 o -10 1 2 35.89 41.31 1.17 o -9 1 2 0.22 -0.18 0.69 o -8 1 2 968.42 945.09 14.04 o -7 1 2 0.00 -0.55 0.63 o -6 1 2 474.69 485.55 9.56 o -5 1 2 121.64 129.20 3.20 o -4 1 2 258.53 261.60 4.17 o -3 1 2 13.73 22.87 0.64 o -2 1 2 383.08 314.54 4.81 o -1 1 2 7.81 5.48 0.41 o 0 1 2 292.42 258.13 6.26 o 1 1 2 97.19 82.10 1.38 o 2 1 2 10035.34 10034.10 112.19 o 3 1 2 1537.59 1547.03 12.03 o 4 1 2 674.47 701.94 11.66 o 5 1 2 1421.32 1464.38 28.49 o 6 1 2 0.01 0.48 0.61 o 7 1 2 36.63 33.71 0.96 o 8 1 2 182.53 176.54 1.88 o 9 1 2 24.23 23.35 0.86 o 10 1 2 71.96 75.25 1.80 o 11 1 2 0.50 -0.03 0.95 o -11 2 2 3.40 2.56 0.98 o -10 2 2 0.04 0.45 1.01 o -9 2 2 125.07 133.56 3.68 o -8 2 2 29.73 28.85 1.58 o -7 2 2 0.07 1.24 0.75 o -6 2 2 1.45 2.35 0.78 o -5 2 2 27.09 31.89 1.01 o -4 2 2 130.60 124.91 2.88 o -3 2 2 255.96 252.00 3.28 o -2 2 2 103.54 118.32 2.06 o -1 2 2 3492.27 3248.42 40.81 o 0 2 2 172.84 138.08 2.58 o 1 2 2 184.96 148.80 2.47 o 2 2 2 384.07 368.51 3.83 o 3 2 2 316.85 304.17 5.06 o 4 2 2 4.21 6.46 0.73 o 5 2 2 385.49 440.87 6.19 o 6 2 2 1.75 4.70 0.66 o 7 2 2 5.22 6.69 0.88 o 8 2 2 7.18 7.37 0.78 o 9 2 2 12.86 13.82 0.92 o 10 2 2 0.55 0.77 0.77 o 11 2 2 42.81 38.34 1.12 o -11 3 2 230.55 211.92 8.31 o -10 3 2 78.66 78.19 1.27 o -9 3 2 163.05 160.47 1.90 o -8 3 2 0.56 2.19 0.92 o -7 3 2 105.26 112.74 2.93 o -6 3 2 35.48 33.79 0.98 o -5 3 2 26.72 22.90 0.76 o -4 3 2 0.97 2.18 0.65 o -3 3 2 125.95 126.16 1.57 o -2 3 2 300.96 341.54 3.64 o -1 3 2 1453.02 1466.00 19.18 o 0 3 2 18.69 14.49 0.79 o 1 3 2 1986.07 2000.96 27.58 o 2 3 2 702.94 725.01 9.66 o 3 3 2 576.95 650.65 7.74 o 4 3 2 482.95 520.84 9.28 o 5 3 2 302.49 329.03 7.38 o 6 3 2 23.87 29.95 2.07 o 7 3 2 0.94 2.45 0.99 o 8 3 2 0.25 0.11 1.17 o 9 3 2 49.86 51.22 1.68 o 10 3 2 0.97 0.76 1.00 o -10 4 2 50.90 48.54 2.21 o -9 4 2 42.08 45.54 1.18 o -8 4 2 564.18 576.48 7.07 o -7 4 2 168.61 176.38 3.01 o -6 4 2 7.87 6.27 0.90 o -5 4 2 35.60 37.35 1.08 o -4 4 2 39.07 45.14 0.90 o -3 4 2 19.14 23.35 0.82 o -2 4 2 209.91 209.72 1.68 o -1 4 2 1390.76 1471.13 15.35 o 0 4 2 5.82 3.08 0.71 o 1 4 2 224.12 314.76 2.39 o 2 4 2 15.93 22.99 0.98 o 3 4 2 56.10 70.95 1.81 o 4 4 2 0.09 2.26 0.89 o 5 4 2 0.28 0.81 0.77 o 6 4 2 190.59 189.68 2.77 o 7 4 2 9.26 10.93 0.97 o 8 4 2 8.87 9.60 1.04 o 9 4 2 18.68 21.18 1.72 o 10 4 2 1.23 0.97 0.93 o -9 5 2 21.10 20.17 1.07 o -8 5 2 73.72 77.65 1.33 o -7 5 2 135.27 125.29 1.38 o -6 5 2 669.67 679.94 6.44 o -5 5 2 263.81 267.89 2.38 o -4 5 2 172.13 177.38 2.55 o -3 5 2 153.61 151.73 2.78 o -2 5 2 9.67 6.53 0.86 o -1 5 2 118.20 119.40 1.63 o 0 5 2 152.44 150.12 1.55 o 1 5 2 306.62 326.81 4.06 o 2 5 2 0.49 0.80 0.98 o 3 5 2 163.10 180.14 2.60 o 4 5 2 49.67 56.96 1.05 o 5 5 2 212.39 215.61 1.98 o 6 5 2 277.76 268.82 5.27 o 7 5 2 69.19 65.02 2.48 o 8 5 2 66.70 65.34 1.15 o 9 5 2 30.43 29.69 1.09 o -8 6 2 156.81 147.46 1.46 o -7 6 2 0.01 -0.16 0.89 o -6 6 2 21.20 22.79 1.00 o -5 6 2 23.91 22.23 0.86 o -4 6 2 144.60 143.15 2.21 o -3 6 2 5.97 7.97 1.00 o -2 6 2 46.56 45.33 1.70 o -1 6 2 6.67 8.87 1.00 o 0 6 2 282.71 269.51 3.10 o 1 6 2 2.56 1.71 0.96 o 2 6 2 50.73 46.59 1.32 o 3 6 2 43.87 46.56 1.69 o 4 6 2 187.19 160.53 2.48 o 5 6 2 16.52 15.57 1.04 o 6 6 2 211.73 205.60 2.48 o 7 6 2 13.25 14.46 1.15 o 8 6 2 0.24 0.27 0.97 o -7 7 2 9.23 11.63 0.89 o -6 7 2 5.88 7.75 0.94 o -5 7 2 39.07 44.06 1.09 o -4 7 2 0.04 1.27 1.05 o -3 7 2 259.30 260.57 2.61 o -2 7 2 75.53 74.18 1.49 o -1 7 2 6.76 5.09 1.06 o 0 7 2 8.67 6.63 1.26 o 1 7 2 138.47 145.87 2.49 o 2 7 2 57.13 44.08 1.28 o 3 7 2 1.47 1.41 1.22 o 4 7 2 17.28 13.26 1.03 o 5 7 2 11.26 12.57 0.92 o 6 7 2 40.15 42.43 1.22 o 7 7 2 6.89 6.76 0.95 o -6 8 2 40.48 41.98 1.40 o -5 8 2 82.16 91.32 1.86 o -4 8 2 6.73 9.12 1.54 o -3 8 2 1.23 1.70 1.43 o -2 8 2 12.59 13.17 1.46 o -1 8 2 8.40 11.76 1.51 o 0 8 2 7.61 5.71 1.42 o 1 8 2 18.92 18.55 1.46 o 2 8 2 0.51 2.20 1.21 o 3 8 2 56.94 58.88 2.22 o 4 8 2 115.65 113.39 1.54 o 5 8 2 80.91 81.30 1.38 o 6 8 2 8.80 9.67 1.33 o -3 9 2 32.30 33.93 1.93 o -2 9 2 4.68 3.31 1.38 o -1 9 2 25.37 25.60 1.99 o 0 9 2 26.53 21.97 2.35 o 1 9 2 62.90 71.67 2.28 o 2 9 2 2.11 4.49 1.77 o 3 9 2 32.84 40.77 2.53 o -11 0 3 5.31 5.76 1.17 o -9 0 3 134.18 134.86 2.74 o -7 0 3 35.02 30.53 1.58 o -5 0 3 287.04 298.09 6.13 o -3 0 3 2614.87 2460.64 22.76 o -1 0 3 1171.65 1078.21 8.47 o 1 0 3 127.47 110.56 2.29 o 3 0 3 1644.77 1662.00 38.44 o 5 0 3 4697.68 5012.23 65.41 o 7 0 3 11.52 16.91 1.85 o 9 0 3 92.34 93.60 5.57 o 11 0 3 12.49 14.59 1.61 o -11 1 3 44.04 45.29 1.75 o -10 1 3 0.77 1.80 0.90 o -9 1 3 0.49 2.14 0.61 o -8 1 3 42.41 44.16 0.88 o -7 1 3 539.81 558.25 10.10 o -6 1 3 2.62 3.80 0.59 o -5 1 3 1022.58 959.74 17.29 o -4 1 3 9.26 16.87 0.68 o -3 1 3 2443.07 2275.50 26.59 o -2 1 3 77.74 69.68 1.68 o -1 1 3 1310.60 1166.67 14.33 o 0 1 3 965.45 893.95 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