#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211978.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_2211978_Fobs loop_ _publ_author_name 'Abid, Obaid-ur-Rahman' 'Qadeer, Ghulam' 'Rama, Nasim Hasan' 'Wong, Wai-Yeung' _publ_section_title ; 5-Methoxyindan-1-one ; _journal_coeditor_code XU2176 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o165 _journal_page_last o166 _journal_volume 63 _journal_year 2007 _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 103.692 _cell_angle_gamma 90.000 _cell_length_a 7.4114 _cell_length_b 10.6122 _cell_length_c 10.9137 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file xu2176Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wy1548wm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.65 _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 0 525.39 562.39 21.14 o 2 0 0 15042.71 14187.38 530.89 o 3 0 0 561.63 610.48 22.98 o 4 0 0 2.50 2.84 0.28 o 5 0 0 7.68 6.95 0.57 o 6 0 0 1.91 2.27 0.43 o 7 0 0 2.49 2.41 0.43 o 8 0 0 6.96 6.10 0.71 o 1 1 0 44.02 36.12 0.63 o 2 1 0 1275.50 1151.19 30.50 o 3 1 0 25.16 24.90 0.80 o 4 1 0 2.20 2.70 0.28 o 5 1 0 15.76 15.18 0.60 o 6 1 0 64.91 61.97 1.85 o 7 1 0 10.41 9.58 0.85 o 8 1 0 13.88 13.90 0.99 o 0 2 0 169.64 170.98 4.89 o 1 2 0 37.48 37.83 0.75 o 2 2 0 539.04 507.39 7.49 o 3 2 0 245.20 228.97 3.91 o 4 2 0 72.28 75.43 2.16 o 5 2 0 141.44 147.26 4.06 o 6 2 0 27.16 25.20 0.90 o 7 2 0 15.88 15.79 0.65 o 8 2 0 6.07 6.51 0.44 o 1 3 0 886.50 922.64 15.31 o 2 3 0 8.23 8.25 0.23 o 3 3 0 182.46 175.15 2.64 o 4 3 0 111.34 115.89 2.06 o 5 3 0 29.08 31.17 0.75 o 6 3 0 93.05 96.61 2.45 o 7 3 0 2.59 3.05 0.35 o 8 3 0 0.94 0.57 0.30 o 0 4 0 179.58 187.94 4.43 o 1 4 0 23.94 24.75 0.47 o 2 4 0 56.59 59.65 1.02 o 3 4 0 12.28 12.82 0.35 o 4 4 0 0.68 0.51 0.09 o 5 4 0 5.19 5.30 0.34 o 6 4 0 8.05 8.17 0.44 o 7 4 0 0.04 -0.11 0.24 o 8 4 0 0.76 0.64 0.35 o 1 5 0 1404.77 1556.36 25.69 o 2 5 0 184.98 200.35 3.37 o 3 5 0 0.09 0.02 0.09 o 4 5 0 60.55 68.73 1.40 o 5 5 0 4.51 4.59 0.34 o 6 5 0 10.55 10.07 0.47 o 7 5 0 2.67 2.92 0.43 o 0 6 0 345.27 392.08 9.24 o 1 6 0 46.68 41.79 0.77 o 2 6 0 71.02 81.95 1.41 o 3 6 0 4.20 4.23 0.36 o 4 6 0 10.07 8.33 0.31 o 5 6 0 38.47 39.95 1.12 o 6 6 0 5.49 5.45 0.44 o 7 6 0 24.16 26.45 1.70 o 1 7 0 10.08 8.77 0.24 o 2 7 0 36.25 39.65 0.83 o 3 7 0 25.73 24.01 0.58 o 4 7 0 24.12 22.65 0.66 o 5 7 0 0.61 0.85 0.30 o 6 7 0 1.34 0.85 0.30 o 7 7 0 30.61 29.44 1.02 o 0 8 0 243.40 229.01 8.09 o 1 8 0 10.30 9.21 0.33 o 2 8 0 146.30 140.08 2.71 o 3 8 0 15.59 15.58 0.53 o 4 8 0 13.51 14.62 0.45 o 5 8 0 171.32 173.46 4.33 o 6 8 0 2.64 4.07 0.50 o 1 9 0 12.82 10.15 0.35 o 2 9 0 54.39 53.60 1.15 o 3 9 0 5.23 7.12 0.31 o 4 9 0 49.27 50.40 1.47 o 5 9 0 3.91 4.61 0.78 o 6 9 0 6.18 6.61 0.47 o 0 10 0 75.09 81.58 2.70 o 1 10 0 12.74 10.71 0.40 o 2 10 0 23.07 26.12 0.63 o 3 10 0 10.45 9.19 0.36 o 4 10 0 0.97 0.26 0.24 o 5 10 0 0.57 0.71 0.30 o 1 11 0 0.07 0.50 0.20 o 2 11 0 0.00 -0.07 0.20 o 3 11 0 0.69 1.10 0.28 o 4 11 0 0.15 0.28 0.24 o 0 12 0 1.33 2.27 0.28 o 1 12 0 0.03 0.14 0.28 o 2 12 0 0.08 0.50 0.20 o -8 1 1 14.88 14.01 0.65 o -7 1 1 11.86 12.10 0.54 o -6 1 1 4.82 5.11 0.40 o -5 1 1 79.07 78.01 2.26 o -4 1 1 1.36 3.26 0.24 o -3 1 1 4.20 2.84 0.16 o -2 1 1 4463.29 4545.01 76.70 o -1 1 1 40.62 35.81 0.70 o 0 1 1 3559.43 3179.27 60.27 o 1 1 1 111.61 122.88 2.46 o 2 1 1 664.97 616.54 16.35 o 3 1 1 351.95 363.31 9.73 o 4 1 1 2.30 2.41 0.20 o 5 1 1 28.54 31.07 1.00 o 6 1 1 62.37 67.18 2.01 o 7 1 1 1.02 1.35 0.30 o 8 1 1 2.67 3.83 0.57 o -8 2 1 25.97 23.46 0.85 o -7 2 1 1.60 1.94 0.30 o -6 2 1 78.12 73.97 1.91 o -5 2 1 0.14 0.34 0.11 o -4 2 1 3.28 4.33 0.21 o -3 2 1 134.38 130.41 2.25 o -2 2 1 124.40 110.11 1.64 o -1 2 1 885.01 797.50 12.76 o 0 2 1 784.97 714.99 11.86 o 1 2 1 371.63 326.72 6.16 o 2 2 1 23.16 24.61 0.56 o 3 2 1 0.06 0.07 0.21 o 4 2 1 404.09 411.29 11.04 o 5 2 1 0.02 0.14 0.20 o 6 2 1 47.52 47.33 2.48 o 7 2 1 15.56 16.03 0.99 o 8 2 1 0.15 0.50 0.30 o -8 3 1 0.23 0.00 0.30 o -7 3 1 1.26 0.79 0.24 o -6 3 1 15.37 14.90 0.58 o -5 3 1 47.74 45.37 0.96 o -4 3 1 5.59 5.38 0.20 o -3 3 1 205.57 188.15 3.12 o -2 3 1 85.30 87.42 1.43 o -1 3 1 17.22 14.22 0.27 o 0 3 1 104.98 112.77 1.88 o 1 3 1 846.14 773.39 12.76 o 2 3 1 66.98 66.96 1.31 o 3 3 1 271.71 263.75 3.93 o 4 3 1 83.25 82.95 2.56 o 5 3 1 3.26 3.30 0.25 o 6 3 1 5.33 5.30 0.43 o 7 3 1 5.12 5.99 0.44 o 8 3 1 3.87 3.69 0.57 o -8 4 1 10.97 9.04 0.54 o -7 4 1 0.98 0.85 0.30 o -6 4 1 61.08 65.91 1.77 o -5 4 1 6.00 5.67 0.34 o -4 4 1 39.18 42.72 0.75 o -3 4 1 76.19 80.71 1.36 o -2 4 1 7.13 8.42 0.19 o -1 4 1 626.04 722.51 11.96 o 0 4 1 2.94 3.34 0.10 o 1 4 1 120.17 160.39 2.69 o 2 4 1 133.72 143.82 2.43 o 3 4 1 73.49 83.54 1.79 o 4 4 1 180.85 206.57 3.53 o 5 4 1 14.48 14.53 0.58 o 6 4 1 21.06 21.16 0.78 o 7 4 1 3.18 2.95 0.34 o -7 5 1 4.59 5.70 0.44 o -6 5 1 1.64 1.98 0.35 o -5 5 1 39.55 36.39 1.56 o -4 5 1 65.52 69.36 1.84 o -3 5 1 91.46 84.92 2.43 o -2 5 1 223.56 236.46 3.94 o -1 5 1 39.69 39.61 0.71 o 0 5 1 332.85 348.32 5.81 o 1 5 1 629.96 642.16 10.61 o 2 5 1 98.01 100.58 2.35 o 3 5 1 198.15 194.80 3.52 o 4 5 1 8.92 8.41 0.31 o 5 5 1 13.76 14.29 0.58 o 6 5 1 2.52 2.44 0.50 o 7 5 1 0.35 0.07 0.30 o -7 6 1 2.71 2.28 0.50 o -6 6 1 7.31 7.41 0.78 o -5 6 1 27.53 28.66 0.89 o -4 6 1 9.92 10.41 0.35 o -3 6 1 3.97 5.23 0.30 o -2 6 1 0.99 1.36 0.15 o -1 6 1 283.82 283.91 4.72 o 0 6 1 21.96 17.18 0.36 o 1 6 1 70.54 61.81 1.10 o 2 6 1 49.34 43.24 0.78 o 3 6 1 77.69 74.08 1.50 o 4 6 1 20.27 21.57 0.53 o 5 6 1 34.12 32.90 0.80 o 6 6 1 4.08 4.32 0.43 o 7 6 1 34.98 37.89 1.35 o -7 7 1 61.23 66.77 1.91 o -6 7 1 1.57 1.52 0.30 o -5 7 1 16.70 16.28 0.65 o -4 7 1 1.10 0.66 0.16 o -3 7 1 38.19 36.86 0.80 o -2 7 1 39.90 41.66 0.88 o -1 7 1 10.49 8.82 0.24 o 0 7 1 56.33 56.95 1.02 o 1 7 1 89.45 88.32 1.57 o 2 7 1 8.43 7.83 0.27 o 3 7 1 74.72 73.92 1.50 o 4 7 1 3.65 3.21 0.27 o 5 7 1 142.41 148.56 2.91 o 6 7 1 3.17 3.30 0.44 o -6 8 1 23.85 23.85 0.89 o -5 8 1 26.88 27.43 0.92 o -4 8 1 81.44 76.61 2.13 o -3 8 1 2.08 2.08 0.18 o -2 8 1 19.69 17.25 0.51 o -1 8 1 13.63 12.50 0.54 o 0 8 1 102.98 90.28 1.64 o 1 8 1 11.55 11.35 0.31 o 2 8 1 278.17 269.10 5.01 o 3 8 1 55.02 54.21 1.43 o 4 8 1 80.96 85.58 1.75 o 5 8 1 5.12 6.26 0.35 o 6 8 1 12.97 13.46 0.71 o -6 9 1 12.08 13.24 0.65 o -5 9 1 0.67 0.99 0.30 o -4 9 1 33.27 34.15 1.02 o -3 9 1 47.50 45.99 1.18 o -2 9 1 10.05 12.48 0.36 o -1 9 1 1.25 0.97 0.16 o 0 9 1 14.24 18.97 0.68 o 1 9 1 52.33 50.31 1.06 o 2 9 1 65.86 67.71 1.40 o 3 9 1 18.52 18.98 0.53 o 4 9 1 29.03 31.17 0.80 o 5 9 1 44.64 44.85 1.36 o -5 10 1 2.07 1.80 0.34 o -4 10 1 2.92 2.78 0.34 o -3 10 1 87.72 74.83 2.01 o -2 10 1 2.66 2.59 0.34 o -1 10 1 268.89 223.50 4.21 o 0 10 1 8.53 7.70 0.35 o 1 10 1 95.23 76.82 1.81 o 2 10 1 14.36 13.92 0.43 o 3 10 1 1.41 1.14 0.18 o 4 10 1 3.39 3.30 0.27 o 5 10 1 0.16 -0.14 0.30 o -4 11 1 0.17 -0.06 0.24 o -3 11 1 0.09 0.26 0.24 o -2 11 1 1.38 1.52 0.24 o -1 11 1 0.36 0.21 0.20 o 0 11 1 2.11 2.06 0.20 o 1 11 1 0.19 -0.21 0.21 o 2 11 1 0.51 0.28 0.20 o 3 11 1 0.09 0.39 0.18 o -2 12 1 0.01 -0.28 0.28 o -1 12 1 7.34 10.43 0.40 o 0 12 1 0.75 0.93 0.20 o 1 12 1 5.00 5.83 0.30 o 2 12 1 0.02 -0.07 0.21 o -7 0 2 0.23 0.14 0.20 o -6 0 2 21.56 22.56 1.13 o -5 0 2 165.08 161.31 6.24 o -4 0 2 5188.08 5764.90 215.65 o -3 0 2 417.26 425.59 8.08 o -1 0 2 392.96 405.68 9.41 o 0 0 2 8172.54 7793.93 181.76 o 1 0 2 1095.68 1193.73 44.69 o 2 0 2 73.43 70.51 2.84 o 3 0 2 172.49 177.91 6.81 o 4 0 2 13.19 11.63 0.71 o 5 0 2 15.96 20.71 0.99 o 6 0 2 2.18 1.99 0.43 o 7 0 2 0.01 -0.43 0.43 o 8 0 2 45.98 62.00 2.84 o -8 1 2 8.73 8.09 0.71 o -7 1 2 1.33 1.25 0.23 o -6 1 2 21.93 20.47 0.47 o -5 1 2 11.23 9.80 0.30 o -4 1 2 273.01 265.50 4.56 o -3 1 2 34.85 26.42 0.50 o -2 1 2 60.35 49.87 0.89 o -1 1 2 143.07 117.28 1.78 o 0 1 2 1153.97 1026.37 19.37 o 1 1 2 30.60 22.17 0.69 o 2 1 2 274.16 255.12 7.87 o 3 1 2 59.15 65.16 1.85 o 4 1 2 317.34 305.14 8.23 o 5 1 2 54.36 56.90 1.71 o 6 1 2 40.94 40.51 1.30 o 7 1 2 33.31 36.03 1.63 o 8 1 2 4.98 4.97 0.71 o -8 2 2 1.83 1.56 0.43 o -7 2 2 19.48 19.38 0.92 o -6 2 2 22.84 23.19 0.62 o -5 2 2 14.84 15.14 0.37 o -4 2 2 56.52 52.32 0.96 o -3 2 2 5.41 4.60 0.15 o -2 2 2 112.19 107.67 1.61 o -1 2 2 161.77 159.55 3.00 o 0 2 2 834.44 767.97 12.13 o 1 2 2 742.28 690.53 24.25 o 2 2 2 0.18 0.60 0.18 o 3 2 2 638.46 682.56 18.16 o 4 2 2 253.34 233.39 6.32 o 5 2 2 39.10 40.20 1.25 o 6 2 2 15.66 16.13 0.70 o 7 2 2 3.55 4.38 0.50 o 8 2 2 24.55 28.66 1.70 o -8 3 2 37.04 36.87 1.12 o -7 3 2 5.96 6.46 0.44 o -6 3 2 27.53 28.60 0.89 o -5 3 2 15.95 15.68 0.43 o -4 3 2 2.78 2.60 0.14 o -3 3 2 109.42 101.36 1.52 o -2 3 2 23.63 21.80 0.38 o -1 3 2 678.33 669.72 11.02 o 0 3 2 14.32 15.98 0.31 o 1 3 2 341.12 339.44 5.64 o 2 3 2 495.66 568.33 15.75 o 3 3 2 30.11 29.67 0.69 o 4 3 2 126.40 146.41 4.06 o 5 3 2 2.59 4.02 0.34 o 6 3 2 1.55 1.30 0.24 o 7 3 2 2.07 2.14 0.34 o -8 4 2 1.42 1.21 0.30 o -7 4 2 0.41 0.48 0.28 o -6 4 2 2.18 1.66 0.24 o -5 4 2 0.40 0.28 0.20 o -4 4 2 31.60 30.81 1.01 o -3 4 2 1.89 2.09 0.12 o -2 4 2 48.39 53.20 0.91 o -1 4 2 6.64 7.34 0.20 o 0 4 2 0.02 0.11 0.07 o 1 4 2 134.24 134.96 2.60 o 2 4 2 39.31 34.32 0.64 o 3 4 2 58.95 57.47 1.56 o 4 4 2 31.62 32.62 0.66 o 5 4 2 3.39 3.79 0.53 o 6 4 2 2.76 2.98 0.34 o 7 4 2 1.98 2.50 0.40 o -8 5 2 3.67 3.83 0.50 o -7 5 2 2.09 1.76 0.34 o -6 5 2 13.16 13.13 0.64 o -5 5 2 8.11 8.21 0.44 o -4 5 2 72.35 71.97 1.45 o -3 5 2 621.07 650.46 10.40 o -2 5 2 12.69 12.80 0.31 o -1 5 2 560.19 614.92 10.21 o 0 5 2 309.67 339.98 5.66 o 1 5 2 91.24 89.59 1.57 o 2 5 2 239.62 260.29 4.40 o 3 5 2 8.29 8.06 0.26 o 4 5 2 21.14 22.85 0.51 o 5 5 2 0.87 1.78 0.30 o 6 5 2 0.43 0.50 0.35 o 7 5 2 5.34 5.51 0.57 o -7 6 2 9.88 9.74 0.54 o -6 6 2 0.26 0.35 0.20 o -5 6 2 3.70 3.77 0.30 o -4 6 2 78.24 84.57 2.15 o -3 6 2 15.35 14.69 0.36 o -2 6 2 278.46 318.05 5.87 o -1 6 2 36.23 33.38 0.66 o 0 6 2 26.88 30.51 0.55 o 1 6 2 1.02 2.24 0.14 o 2 6 2 68.05 67.35 1.63 o 3 6 2 97.33 97.80 1.72 o 4 6 2 32.32 33.87 1.02 o 5 6 2 52.01 53.62 1.18 o 6 6 2 0.00 -0.21 0.30 o 7 6 2 5.11 4.55 0.99 o -7 7 2 2.08 2.21 0.35 o -6 7 2 6.92 6.85 0.78 o -5 7 2 5.67 4.54 0.34 o -4 7 2 3.80 3.71 0.34 o -3 7 2 15.18 14.49 0.39 o -2 7 2 4.85 5.31 0.22 o -1 7 2 0.05 0.00 0.09 o 0 7 2 53.56 61.47 1.10 o 1 7 2 20.04 19.54 0.43 o 2 7 2 34.77 34.73 0.70 o 3 7 2 71.51 61.84 1.31 o 4 7 2 6.59 6.87 0.35 o 5 7 2 139.66 130.80 2.63 o 6 7 2 23.37 24.85 0.92 o -6 8 2 12.53 12.88 0.58 o -5 8 2 0.01 0.20 0.24 o -4 8 2 88.51 87.81 2.25 o -3 8 2 0.13 -0.14 0.20 o -2 8 2 161.13 157.47 2.99 o -1 8 2 21.11 21.28 0.53 o 0 8 2 124.12 116.28 2.28 o 1 8 2 111.16 106.04 1.88 o 2 8 2 11.70 11.30 0.36 o 3 8 2 403.85 409.22 7.70 o 4 8 2 6.56 8.27 0.58 o 5 8 2 44.23 47.93 1.10 o 6 8 2 0.02 -0.07 0.30 o -6 9 2 20.24 19.23 0.78 o -5 9 2 7.71 8.11 0.44 o -4 9 2 17.10 16.01 0.68 o -3 9 2 19.05 15.56 0.58 o -2 9 2 7.36 6.44 0.27 o -1 9 2 8.38 6.64 0.27 o 0 9 2 87.40 87.67 1.75 o 1 9 2 2.95 2.94 0.44 o 2 9 2 68.80 70.26 1.48 o 3 9 2 4.00 4.24 0.27 o 4 9 2 4.95 5.45 0.31 o 5 9 2 3.94 3.56 0.29 o -5 10 2 5.06 5.48 0.44 o -4 10 2 12.89 14.77 1.42 o -3 10 2 1.42 1.71 0.30 o -2 10 2 55.94 55.31 1.53 o -1 10 2 22.34 19.08 0.55 o 0 10 2 19.76 20.50 0.60 o 1 10 2 8.96 6.60 0.30 o 2 10 2 1.97 1.51 0.18 o 3 10 2 0.58 0.90 0.18 o 4 10 2 0.61 0.59 0.21 o -4 11 2 0.08 -0.28 0.35 o -3 11 2 0.97 0.26 0.24 o -2 11 2 0.05 0.00 0.20 o -1 11 2 0.00 0.00 0.20 o 0 11 2 0.00 -0.20 0.20 o 1 11 2 1.14 2.00 0.64 o 2 11 2 0.00 -0.14 0.20 o 3 11 2 0.29 0.35 0.21 o -2 12 2 0.84 1.56 0.43 o -1 12 2 0.00 -0.28 0.28 o 0 12 2 0.18 0.14 0.43 o 1 12 2 0.83 1.21 0.20 o -8 1 3 0.78 0.57 0.28 o -7 1 3 3.45 3.27 0.27 o -6 1 3 51.93 50.27 0.97 o -5 1 3 34.10 30.95 0.65 o -4 1 3 1326.54 1430.09 24.09 o -3 1 3 28.99 30.70 0.46 o -2 1 3 444.80 492.60 7.39 o -1 1 3 108.80 107.88 1.89 o 0 1 3 1365.17 1344.85 22.69 o 1 1 3 300.88 310.66 6.22 o 2 1 3 73.20 80.92 2.21 o 3 1 3 44.94 53.19 1.55 o 4 1 3 138.24 148.29 4.11 o 5 1 3 6.08 7.06 0.50 o 6 1 3 42.41 47.24 1.50 o 7 1 3 2.65 3.63 0.40 o -8 2 3 7.65 6.24 0.71 o -7 2 3 0.97 0.96 0.24 o -6 2 3 12.87 13.71 0.43 o -5 2 3 23.38 26.90 0.54 o -4 2 3 1.36 1.13 0.28 o -3 2 3 70.46 70.93 1.26 o -2 2 3 196.58 202.47 3.44 o -1 2 3 153.44 137.69 1.99 o 0 2 3 340.92 328.03 5.54 o 1 2 3 36.31 32.77 0.89 o 2 2 3 825.63 856.64 22.20 o 3 2 3 35.15 31.53 0.95 o 4 2 3 22.06 26.12 0.85 o 5 2 3 81.89 86.79 2.51 o 6 2 3 1.33 2.13 0.30 o 7 2 3 29.26 32.40 1.15 o -8 3 3 2.24 1.99 0.57 o -7 3 3 3.61 3.73 0.34 o 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