#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/92/2219269.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_2219269_Fobs loop_ _publ_author_name 'Hassan, Nor Duha' 'Tajuddin, Hairul Anuar' 'Abdullah, Zanariah' 'Ng, Seik Weng' _publ_section_title ; Quinoxalin-2-yl p-tolyl ether ; _journal_coeditor_code BT2771 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1823 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.660 _cell_angle_beta 81.163 _cell_angle_gamma 89.095 _cell_length_a 5.2655 _cell_length_b 9.1713 _cell_length_c 12.8112 _exptl_crystal_F_000 248.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bt2771Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 88.71 _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, -z' 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 1578.60 1469.87 19.20 o 2 0 0 17.69 18.13 0.72 o 3 0 0 1.42 3.08 0.31 o 4 0 0 35.55 38.94 0.85 o 5 0 0 18.99 20.22 0.71 o 6 0 0 21.40 24.13 1.26 o -6 1 0 25.27 31.30 1.85 o -5 1 0 0.54 0.34 0.30 o -4 1 0 25.41 25.68 0.85 o -3 1 0 0.45 0.37 0.20 o -2 1 0 690.25 665.16 7.14 o -1 1 0 3076.30 2764.15 25.72 o 0 1 0 650.54 596.42 6.63 o 1 1 0 7.13 4.53 0.27 o 2 1 0 228.94 235.06 2.65 o 3 1 0 141.61 147.55 3.81 o 4 1 0 0.48 0.23 0.23 o 5 1 0 0.79 0.66 0.33 o 6 1 0 7.26 8.02 0.74 o -6 2 0 29.68 33.06 1.90 o -5 2 0 3.11 3.41 0.71 o -4 2 0 64.35 66.40 1.36 o -3 2 0 0.12 0.59 0.43 o -2 2 0 1130.65 1103.89 10.33 o -1 2 0 2485.92 2401.66 30.91 o 0 2 0 503.26 481.52 4.62 o 1 2 0 4284.57 4016.29 81.82 o 2 2 0 321.92 337.58 3.65 o 3 2 0 3.57 3.99 0.31 o 4 2 0 19.98 20.43 0.71 o 5 2 0 39.32 40.77 1.91 o 6 2 0 0.16 0.33 0.39 o -5 3 0 12.23 12.13 1.11 o -4 3 0 121.65 121.53 3.11 o -3 3 0 26.43 31.82 1.30 o -2 3 0 62.12 70.47 1.80 o -1 3 0 64.44 67.10 1.58 o 0 3 0 122.55 123.89 1.53 o 1 3 0 443.21 457.60 6.55 o 2 3 0 12.37 14.45 0.47 o 3 3 0 21.92 24.38 1.64 o 4 3 0 187.35 181.13 4.19 o 5 3 0 0.10 0.37 0.53 o -5 4 0 6.53 4.15 0.79 o -4 4 0 5.31 4.11 0.68 o -3 4 0 11.22 11.12 0.84 o -2 4 0 7.24 9.13 0.69 o -1 4 0 281.75 302.81 3.20 o 0 4 0 164.34 167.64 2.06 o 1 4 0 123.56 132.54 2.64 o 2 4 0 370.90 367.85 4.09 o 3 4 0 19.81 21.64 1.24 o 4 4 0 452.79 474.58 8.41 o 5 4 0 9.57 9.26 1.12 o -5 5 0 0.09 0.87 0.54 o -4 5 0 1.81 2.18 0.59 o -3 5 0 100.76 99.93 2.71 o -2 5 0 111.53 98.59 2.49 o -1 5 0 67.48 72.21 1.06 o 0 5 0 404.90 431.32 13.58 o 1 5 0 71.63 81.68 2.04 o 2 5 0 12.82 13.72 0.98 o 3 5 0 820.12 817.49 12.57 o 4 5 0 39.86 35.86 1.85 o 5 5 0 15.41 16.68 1.49 o -5 6 0 0.20 0.79 0.58 o -4 6 0 23.92 19.79 1.32 o -3 6 0 32.35 39.83 1.72 o -2 6 0 1.18 1.27 0.42 o -1 6 0 51.85 58.02 1.72 o 0 6 0 58.15 67.96 1.30 o 1 6 0 52.72 55.01 1.25 o 2 6 0 17.70 15.51 1.06 o 3 6 0 24.32 21.40 1.39 o 4 6 0 40.31 35.30 1.90 o -4 7 0 62.58 53.22 2.28 o -3 7 0 136.69 125.61 3.41 o -2 7 0 5.17 4.07 0.67 o -1 7 0 31.82 29.47 1.44 o 0 7 0 78.50 89.61 1.63 o 1 7 0 5.14 5.52 0.49 o 2 7 0 22.38 23.07 1.35 o 3 7 0 9.50 8.48 1.01 o 4 7 0 3.53 5.18 0.94 o -4 8 0 66.17 61.64 2.56 o -3 8 0 24.03 21.92 1.45 o -2 8 0 9.95 9.39 1.01 o -1 8 0 26.91 24.94 1.45 o 0 8 0 0.10 -0.02 0.38 o 1 8 0 27.88 29.33 1.39 o 2 8 0 0.80 1.29 0.56 o 3 8 0 2.32 3.76 0.81 o -3 9 0 22.86 19.42 1.48 o -2 9 0 24.51 25.92 1.62 o -1 9 0 2.27 1.47 0.57 o 0 9 0 5.22 4.17 0.82 o 1 9 0 4.17 4.68 0.72 o 2 9 0 3.88 5.26 0.87 o 3 9 0 1.90 3.79 0.85 o -2 10 0 141.16 146.73 4.24 o -1 10 0 28.67 35.40 2.01 o 0 10 0 7.23 6.78 1.02 o 0 -10 1 33.39 36.95 2.04 o 1 -10 1 3.04 3.74 0.83 o -2 -9 1 2.60 2.72 0.74 o 0 -9 1 1.16 0.54 0.53 o 1 -9 1 25.98 30.51 1.77 o 2 -9 1 11.27 11.12 1.17 o 3 -9 1 12.62 9.26 1.15 o -3 -8 1 13.87 15.12 1.36 o -2 -8 1 4.36 3.56 0.74 o -1 -8 1 35.26 34.58 1.57 o 0 -8 1 1.54 2.75 0.65 o 1 -8 1 0.29 0.41 0.40 o 2 -8 1 23.37 21.00 1.39 o 3 -8 1 27.43 24.74 1.57 o 4 -8 1 26.99 24.76 1.67 o -4 -7 1 41.34 37.22 2.07 o -3 -7 1 0.28 1.50 0.61 o -2 -7 1 264.10 270.42 5.43 o -1 -7 1 22.15 25.62 1.30 o 0 -7 1 16.42 15.92 0.93 o 1 -7 1 327.79 322.74 5.99 o 2 -7 1 0.70 0.91 0.46 o 3 -7 1 69.37 64.83 2.38 o 4 -7 1 54.69 47.69 2.14 o -4 -6 1 17.06 18.24 1.42 o -3 -6 1 65.19 69.81 2.50 o -2 -6 1 15.29 15.44 1.15 o -1 -6 1 24.31 22.22 1.14 o 0 -6 1 561.56 596.94 6.46 o 1 -6 1 50.75 58.53 1.07 o 2 -6 1 9.45 11.84 0.91 o 3 -6 1 38.52 35.81 1.63 o 4 -6 1 14.93 12.67 1.15 o 5 -6 1 0.55 1.03 0.56 o -5 -5 1 2.39 1.33 0.66 o -4 -5 1 15.27 16.20 1.35 o -3 -5 1 575.33 570.24 9.46 o -2 -5 1 3.37 2.62 0.57 o -1 -5 1 21.02 21.44 1.02 o 0 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4 -2 1 286.37 290.96 3.57 o 5 -2 1 1.02 0.23 0.30 o 6 -2 1 8.06 8.98 1.72 o -6 -1 1 2.99 3.81 0.61 o -5 -1 1 29.25 29.08 1.12 o -4 -1 1 104.90 109.26 2.74 o -3 -1 1 22.04 31.31 0.75 o -2 -1 1 34.11 41.12 0.72 o -1 -1 1 5066.02 4350.60 57.29 o 0 -1 1 146.91 143.27 1.54 o 1 -1 1 156.77 156.12 2.45 o 2 -1 1 35.88 29.32 0.61 o 3 -1 1 241.11 247.44 2.94 o 4 -1 1 9.90 10.21 0.47 o 5 -1 1 13.21 13.65 0.61 o 6 -1 1 1.38 0.64 0.58 o -6 0 1 0.10 -0.10 0.34 o -5 0 1 39.59 37.66 1.23 o -4 0 1 1.60 1.48 0.24 o -3 0 1 385.67 398.91 6.31 o -2 0 1 1090.08 1057.03 14.24 o -1 0 1 404.98 369.63 5.21 o 1 0 1 200.48 170.90 1.49 o 2 0 1 3.56 2.59 0.17 o 3 0 1 43.24 46.56 0.82 o 4 0 1 3.44 3.50 0.31 o 5 0 1 2.68 3.95 0.48 o 6 0 1 1.61 2.00 0.75 o -6 1 1 79.88 88.57 3.14 o -5 1 1 5.47 5.28 0.48 o -4 1 1 54.01 62.80 1.42 o -3 1 1 1454.10 1501.94 20.51 o -2 1 1 87.41 92.59 1.32 o -1 1 1 569.55 523.96 5.01 o 0 1 1 70.37 66.68 2.09 o 1 1 1 455.16 438.68 4.36 o 2 1 1 0.64 2.02 0.20 o 3 1 1 9.55 9.72 0.46 o 4 1 1 0.18 0.21 0.21 o 5 1 1 45.88 46.14 1.35 o 6 1 1 7.72 9.91 0.80 o -6 2 1 0.38 0.52 0.58 o -5 2 1 1.34 1.15 0.57 o -4 2 1 8.24 9.98 0.56 o -3 2 1 17.81 17.28 0.59 o -2 2 1 30.41 31.54 0.81 o -1 2 1 689.96 658.87 9.10 o 0 2 1 246.14 231.97 2.69 o 1 2 1 137.53 124.45 1.53 o 2 2 1 134.98 143.60 2.57 o 3 2 1 13.22 12.79 0.80 o 4 2 1 27.82 26.73 0.85 o 5 2 1 301.19 321.47 6.38 o 6 2 1 48.90 53.11 2.13 o -5 3 1 10.10 9.39 1.02 o -4 3 1 45.44 45.63 1.80 o -3 3 1 27.28 31.95 1.33 o -2 3 1 358.79 383.52 3.95 o 0 3 1 17.85 14.57 0.54 o 1 3 1 267.87 275.04 3.65 o 2 3 1 55.82 64.78 1.12 o 3 3 1 34.94 32.81 0.84 o 4 3 1 527.63 538.69 8.97 o 5 3 1 231.69 252.52 5.59 o -5 4 1 22.45 21.76 1.47 o -4 4 1 14.66 12.35 1.03 o -3 4 1 0.16 0.18 0.29 o -2 4 1 249.28 258.23 4.54 o -1 4 1 3.66 4.27 0.45 o 0 4 1 4.46 4.91 0.29 o 1 4 1 42.10 46.60 0.76 o 2 4 1 7.93 5.98 0.85 o 3 4 1 4.16 3.53 0.33 o 4 4 1 19.04 18.36 1.31 o 5 4 1 19.71 22.06 1.55 o -5 5 1 146.76 136.47 3.88 o -4 5 1 32.98 27.23 1.50 o -3 5 1 0.10 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6.55 7.55 1.02 o -5 -5 2 16.97 22.47 1.71 o -4 -5 2 0.43 0.62 0.57 o -3 -5 2 721.14 709.29 11.35 o -2 -5 2 298.41 274.16 5.20 o -1 -5 2 34.33 32.51 1.30 o 0 -5 2 3.86 4.16 0.47 o 1 -5 2 187.95 191.83 2.49 o 2 -5 2 19.54 21.11 1.11 o 3 -5 2 0.48 1.01 0.42 o 4 -5 2 3.85 4.94 0.74 o 5 -5 2 5.85 6.77 0.94 o -5 -4 2 12.90 14.11 1.35 o -4 -4 2 38.98 39.39 1.90 o -3 -4 2 48.29 46.06 1.88 o -2 -4 2 85.63 82.52 2.28 o -1 -4 2 527.59 523.25 7.89 o 0 -4 2 5.96 6.69 0.39 o 1 -4 2 43.61 40.40 1.02 o 2 -4 2 335.52 342.05 6.92 o 3 -4 2 6.11 6.83 0.69 o 4 -4 2 2.35 2.47 0.57 o 5 -4 2 103.82 99.93 3.08 o -5 -3 2 37.10 38.56 1.98 o -4 -3 2 186.61 184.27 4.32 o -3 -3 2 8.74 7.05 0.79 o -2 -3 2 382.40 344.04 5.79 o -1 -3 2 1495.78 1471.83 19.73 o 0 -3 2 33.06 35.19 0.84 o 1 -3 2 320.82 326.96 3.43 o 2 -3 2 267.67 290.33 4.79 o 3 -3 2 20.57 23.31 1.10 o 4 -3 2 61.95 57.75 1.98 o 5 -3 2 0.17 0.38 0.42 o -5 -2 2 6.45 7.41 0.96 o -4 -2 2 7.18 5.65 0.79 o -3 -2 2 35.10 32.44 0.61 o -2 -2 2 44.03 45.58 1.47 o 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7.79 4.96 0.25 o 0 1 2 1890.97 1653.98 25.56 o 1 1 2 0.28 -0.09 0.17 o 2 1 2 2.68 1.97 0.28 o 3 1 2 2.66 2.33 0.28 o 4 1 2 86.49 85.30 1.33 o 5 1 2 19.02 20.77 0.89 o 6 1 2 0.43 1.78 0.48 o -5 2 2 1.83 1.77 0.62 o -4 2 2 7.26 8.06 0.54 o -3 2 2 15.28 12.37 0.59 o -2 2 2 1.60 1.86 0.28 o -1 2 2 175.68 164.31 1.84 o 0 2 2 10.81 11.68 0.65 o 1 2 2 80.73 80.08 1.15 o 2 2 2 24.44 23.02 0.62 o 3 2 2 32.28 35.15 1.41 o 4 2 2 1.33 1.61 0.31 o 5 2 2 8.84 9.49 1.97 o 6 2 2 21.39 25.02 1.16 o -5 3 2 45.01 42.49 2.00 o -4 3 2 5.16 5.00 0.71 o -3 3 2 14.68 15.20 0.65 o -2 3 2 0.03 0.60 0.15 o -1 3 2 341.20 345.24 5.20 o 0 3 2 55.80 53.72 0.90 o 1 3 2 2.28 1.72 0.25 o 2 3 2 738.79 788.66 14.06 o 3 3 2 116.68 125.36 1.95 o 4 3 2 63.26 62.71 1.40 o 5 3 2 201.02 205.64 4.85 o 6 3 2 132.26 140.35 3.16 o -5 4 2 0.15 0.48 0.51 o -4 4 2 19.70 23.73 1.37 o -3 4 2 6.26 7.44 0.74 o -2 4 2 504.40 469.72 5.24 o -1 4 2 207.45 197.54 3.48 o 0 4 2 0.00 0.23 0.19 o 1 4 2 834.36 927.40 7.36 o 2 4 2 117.28 126.36 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