#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219450.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_2219450_Fobs loop_ _publ_author_name 'Hassan, Nor Duha' 'Tajuddin, Hairul Anuar' 'Abdullah, Zanariah' 'Ng, Seik Weng' _publ_section_title ; Phenyl quinoxalin-2-yl ether ; _journal_coeditor_code TK2297 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1820 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.937 _cell_angle_gamma 90.000 _cell_length_a 18.1748 _cell_length_b 6.6589 _cell_length_c 19.4883 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file tk2297Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 303.29 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 1168.35 1090.25 32.83 o 4 0 0 656.88 629.47 12.91 o 6 0 0 631.62 619.21 15.03 o 8 0 0 2785.58 2840.11 55.96 o 10 0 0 1013.61 1104.92 26.11 o 12 0 0 1.64 0.77 4.48 o 14 0 0 2040.07 2113.06 76.96 o 16 0 0 1896.84 1895.00 78.20 o 18 0 0 1775.40 1765.56 80.69 o 20 0 0 573.54 728.91 55.16 o 1 1 0 2171.13 2046.22 32.14 o 3 1 0 448.68 453.29 9.93 o 5 1 0 14.71 18.08 5.85 o 7 1 0 976.37 1095.56 24.68 o 9 1 0 30.28 56.90 6.30 o 11 1 0 317.16 277.48 16.76 o 13 1 0 647.17 628.17 20.28 o 15 1 0 254.83 285.06 22.29 o 17 1 0 21.95 13.23 9.56 o 19 1 0 11.22 4.60 9.41 o 21 1 0 12.96 4.25 10.81 o 0 2 0 91983.85 87408.63 1526.42 o 2 2 0 12702.86 12603.28 98.87 o 4 2 0 29.86 29.55 3.32 o 6 2 0 52.65 46.30 4.73 o 8 2 0 937.73 1015.79 46.89 o 10 2 0 142.07 127.56 11.40 o 12 2 0 217.51 195.32 19.07 o 14 2 0 787.63 782.07 24.76 o 16 2 0 247.10 213.29 15.51 o 18 2 0 25.91 39.50 16.73 o 20 2 0 19.46 24.38 18.86 o 1 3 0 1049.23 1035.15 16.87 o 3 3 0 1439.07 1447.36 20.88 o 5 3 0 297.76 285.26 9.22 o 7 3 0 2539.00 2774.91 45.52 o 9 3 0 503.81 566.48 16.38 o 11 3 0 8.18 6.85 6.06 o 13 3 0 1851.56 1882.15 47.66 o 15 3 0 59.38 41.59 10.49 o 17 3 0 130.90 159.70 28.02 o 19 3 0 40.91 19.93 18.68 o 0 4 0 2.35 -2.03 4.17 o 2 4 0 3110.50 3306.44 34.70 o 4 4 0 196.37 200.98 7.94 o 6 4 0 1453.82 1467.43 26.95 o 8 4 0 240.89 241.57 11.68 o 10 4 0 10.55 4.70 6.22 o 12 4 0 165.61 182.84 16.54 o 14 4 0 489.28 513.15 27.09 o 16 4 0 44.19 22.76 10.08 o 18 4 0 208.13 219.48 33.54 o 1 5 0 143.53 145.24 8.00 o 3 5 0 483.90 520.86 13.51 o 5 5 0 75.94 81.71 6.67 o 7 5 0 1004.76 1084.81 26.49 o 9 5 0 120.65 96.82 13.26 o 11 5 0 302.22 263.12 19.72 o 13 5 0 186.98 159.96 17.80 o 15 5 0 522.70 590.52 30.89 o 17 5 0 49.62 51.25 14.16 o 0 6 0 131.90 145.00 11.85 o 2 6 0 5.56 5.07 4.47 o 4 6 0 5.55 -0.22 4.66 o 6 6 0 1258.64 1187.18 30.34 o 8 6 0 234.84 231.00 19.15 o 10 6 0 48.94 42.21 11.22 o 12 6 0 23.55 33.69 11.10 o 14 6 0 317.56 310.41 42.48 o 1 7 0 130.68 137.71 14.51 o 3 7 0 2.58 1.16 5.81 o 5 7 0 19.27 17.19 8.20 o 7 7 0 174.22 141.19 27.76 o 9 7 0 2.00 -1.42 12.81 o 11 7 0 0.06 -3.11 13.17 o 0 8 0 67.26 52.85 22.06 o 2 8 0 0.32 -5.01 9.68 o 4 8 0 352.86 341.88 67.66 o 6 8 0 1.60 16.28 16.55 o 8 8 0 2.94 11.57 16.46 o -21 1 1 74.38 82.41 18.32 o -19 1 1 566.40 651.57 50.71 o -17 1 1 482.43 449.68 28.84 o -15 1 1 141.92 146.72 12.37 o -13 1 1 0.68 -1.96 3.92 o -11 1 1 2540.36 2730.40 60.73 o -9 1 1 9893.26 10695.56 112.67 o -7 1 1 666.66 748.49 27.89 o -5 1 1 1387.98 1356.81 20.84 o -3 1 1 19994.41 19611.90 204.81 o -1 1 1 3661.38 3495.20 29.74 o 1 1 1 10604.52 10303.72 90.61 o 3 1 1 872.88 764.06 17.30 o 5 1 1 408.80 375.75 15.80 o 7 1 1 1805.43 1914.19 45.07 o 9 1 1 2881.09 3065.63 43.11 o 11 1 1 1365.10 1337.27 27.99 o 13 1 1 2438.40 2424.35 43.79 o 15 1 1 3254.79 3243.84 73.12 o 17 1 1 9.68 0.89 20.64 o 19 1 1 77.07 116.35 21.75 o 21 1 1 619.84 856.89 46.84 o -20 2 1 76.89 54.00 20.64 o -18 2 1 66.74 24.29 16.28 o -16 2 1 272.50 236.49 18.92 o -14 2 1 68.74 64.80 10.82 o -12 2 1 270.74 307.42 17.76 o -10 2 1 478.11 481.84 19.66 o -8 2 1 766.63 724.03 21.95 o -6 2 1 597.41 613.66 11.97 o -4 2 1 6003.54 6045.78 52.94 o -2 2 1 60273.55 57788.45 638.47 o 0 2 1 4772.31 4656.22 48.10 o 2 2 1 3082.39 2993.96 26.94 o 4 2 1 19.91 26.46 3.76 o 6 2 1 264.79 316.82 10.63 o 8 2 1 304.24 291.13 12.14 o 10 2 1 913.32 968.34 23.94 o 12 2 1 442.12 430.77 26.19 o 14 2 1 3372.44 3425.67 56.37 o 16 2 1 289.89 284.59 23.81 o 18 2 1 1.09 -9.13 8.00 o 20 2 1 162.82 237.54 37.99 o -19 3 1 3.50 -13.88 10.94 o -17 3 1 140.25 159.48 17.78 o -15 3 1 32.58 19.57 8.39 o -13 3 1 965.25 944.60 32.45 o -11 3 1 641.94 659.95 18.53 o -9 3 1 1330.82 1399.66 35.42 o -7 3 1 638.07 697.62 15.26 o -5 3 1 1616.70 1713.46 23.29 o -3 3 1 3517.54 3567.06 50.03 o -1 3 1 786.13 755.49 16.25 o 1 3 1 1380.08 1367.82 17.85 o 3 3 1 32.08 29.05 3.45 o 5 3 1 124.54 137.82 9.52 o 7 3 1 3298.46 3444.61 46.05 o 9 3 1 1291.43 1340.40 26.92 o 11 3 1 68.90 61.07 7.79 o 13 3 1 387.42 379.34 16.69 o 15 3 1 101.01 98.37 14.34 o 17 3 1 4.66 -6.41 10.41 o 19 3 1 94.86 75.53 23.22 o -18 4 1 1.74 8.54 9.59 o -16 4 1 499.38 403.56 26.06 o -14 4 1 1396.62 1348.13 45.64 o -12 4 1 3.42 4.49 6.58 o -10 4 1 11.00 7.45 5.91 o -8 4 1 172.90 172.52 13.14 o -6 4 1 272.23 299.97 10.56 o -4 4 1 87.55 100.60 7.31 o -2 4 1 6520.06 6663.40 57.09 o 0 4 1 795.95 861.59 17.46 o 2 4 1 1143.07 1163.90 18.51 o 4 4 1 1543.58 1439.64 21.16 o 6 4 1 0.01 2.31 3.23 o 8 4 1 7.98 14.95 4.13 o 10 4 1 100.93 101.10 12.70 o 12 4 1 118.78 159.53 16.19 o 14 4 1 1940.92 1902.62 52.34 o 16 4 1 619.01 652.55 37.23 o 18 4 1 23.98 24.47 18.42 o -17 5 1 2.07 10.74 10.27 o -15 5 1 336.12 308.63 23.84 o -13 5 1 449.17 367.25 23.89 o -11 5 1 250.61 221.95 18.21 o -9 5 1 135.08 120.85 13.81 o -7 5 1 661.63 646.31 19.01 o -5 5 1 112.09 133.88 10.09 o -3 5 1 951.74 963.91 18.21 o -1 5 1 539.40 535.45 20.41 o 1 5 1 3.22 1.64 3.39 o 3 5 1 3.53 0.21 3.48 o 5 5 1 435.33 397.08 14.10 o 7 5 1 3700.75 3616.01 53.59 o 9 5 1 0.82 0.85 6.11 o 11 5 1 20.32 32.00 21.49 o 13 5 1 81.03 98.57 21.66 o 15 5 1 188.63 207.94 21.25 o 17 5 1 6.06 16.08 11.33 o -16 6 1 1717.59 1668.85 79.45 o -14 6 1 1788.36 1653.90 76.42 o -12 6 1 114.55 145.60 17.50 o -10 6 1 2.31 2.82 6.93 o -8 6 1 208.09 216.61 14.57 o -6 6 1 83.42 84.30 13.30 o -4 6 1 181.44 172.71 16.42 o -2 6 1 421.22 420.92 13.75 o 0 6 1 237.28 240.97 11.16 o 2 6 1 126.71 123.20 8.75 o 4 6 1 17.85 20.62 6.51 o 6 6 1 12.58 13.23 6.57 o 8 6 1 14.73 3.57 21.66 o 10 6 1 31.60 10.67 8.55 o 12 6 1 173.45 174.96 19.40 o 14 6 1 1260.95 1188.51 45.70 o -13 7 1 90.23 112.28 28.02 o -11 7 1 24.01 8.99 15.12 o -9 7 1 50.92 31.58 16.99 o -7 7 1 183.82 165.27 18.58 o -5 7 1 20.99 28.46 9.15 o -3 7 1 82.97 85.18 12.25 o -1 7 1 12.03 22.59 6.95 o 1 7 1 91.99 114.82 12.92 o 3 7 1 70.18 112.24 12.99 o 5 7 1 1041.45 1020.65 30.76 o 7 7 1 1745.70 1599.50 49.77 o 9 7 1 4.22 5.84 10.54 o 11 7 1 67.16 75.00 23.13 o -8 8 1 143.68 193.77 34.07 o -6 8 1 12.37 20.23 16.90 o -4 8 1 32.69 37.64 30.20 o -2 8 1 354.00 350.73 27.04 o 0 8 1 64.59 73.73 15.92 o 2 8 1 202.91 197.21 57.38 o 4 8 1 510.00 468.80 30.47 o 6 8 1 59.47 52.58 23.04 o -22 0 2 40.00 14.86 15.12 o -20 0 2 359.49 270.28 37.99 o -18 0 2 1060.42 889.14 54.98 o -16 0 2 1063.75 1073.92 55.87 o -14 0 2 22.04 43.43 8.66 o -12 0 2 216.52 235.83 14.90 o -10 0 2 29.07 36.19 7.65 o -8 0 2 2414.76 2392.88 39.86 o -6 0 2 908.72 862.21 18.91 o -4 0 2 1387.24 1482.53 18.95 o -2 0 2 14044.11 13410.83 141.95 o 0 0 2 25335.39 23103.22 344.30 o 2 0 2 25063.87 23062.39 341.90 o 4 0 2 43.68 43.81 8.27 o 6 0 2 359.53 347.52 11.13 o 8 0 2 829.74 884.70 32.87 o 10 0 2 0.00 16.13 4.69 o 12 0 2 2803.33 2901.31 49.98 o 14 0 2 943.32 895.99 50.18 o 16 0 2 1.64 1.25 10.77 o 18 0 2 0.05 -8.90 11.39 o 20 0 2 180.11 260.50 40.30 o -21 1 2 106.81 166.50 23.30 o -19 1 2 103.40 98.13 21.35 o -17 1 2 188.88 177.65 66.50 o -15 1 2 79.97 85.49 10.16 o -13 1 2 255.52 231.19 13.26 o -11 1 2 376.72 433.92 15.37 o -9 1 2 0.14 -2.12 2.99 o -7 1 2 5663.71 5841.53 75.76 o -5 1 2 7461.65 7315.28 71.41 o -3 1 2 50.17 34.09 3.16 o -1 1 2 1139.30 1062.60 18.29 o 1 1 2 1854.07 1770.07 17.74 o 3 1 2 296.55 272.38 9.73 o 5 1 2 400.52 402.77 11.08 o 7 1 2 71.33 79.10 6.37 o 9 1 2 850.09 923.71 21.17 o 11 1 2 1903.13 1928.20 34.89 o 13 1 2 1896.25 1929.79 38.06 o 15 1 2 136.14 141.48 24.51 o 17 1 2 133.56 165.88 21.03 o 19 1 2 2.40 2.29 17.26 o -20 2 2 30.59 24.29 16.55 o -18 2 2 75.91 59.43 18.77 o -16 2 2 85.21 44.50 10.60 o -14 2 2 57.91 36.12 9.00 o -12 2 2 813.32 831.06 27.54 o -10 2 2 72.27 93.54 9.97 o -8 2 2 1785.23 1972.65 32.34 o -6 2 2 3.29 2.14 2.06 o -4 2 2 2538.80 2563.83 26.37 o -2 2 2 17276.08 17297.15 131.53 o 0 2 2 33993.84 33127.14 343.00 o 2 2 2 327.53 283.34 7.40 o 4 2 2 26.83 25.96 4.02 o 6 2 2 201.63 189.21 5.94 o 8 2 2 5.13 5.47 3.71 o 10 2 2 18.66 6.08 4.34 o 12 2 2 2004.33 2014.92 39.18 o 14 2 2 2419.75 2487.85 76.13 o 16 2 2 0.10 -7.37 7.26 o 18 2 2 37.91 47.35 14.10 o 20 2 2 284.67 277.58 40.39 o -21 3 2 48.76 27.31 20.64 o -19 3 2 13.78 8.45 12.90 o -17 3 2 239.17 224.16 33.81 o -15 3 2 264.11 273.19 20.10 o -13 3 2 171.22 180.37 15.54 o -11 3 2 793.13 874.13 20.54 o -9 3 2 11.11 14.57 3.66 o -7 3 2 2619.74 2917.56 59.39 o -5 3 2 1653.34 1757.20 22.82 o -3 3 2 203.57 203.26 7.15 o -1 3 2 906.52 815.99 16.86 o 1 3 2 501.35 490.10 11.36 o 3 3 2 279.43 260.86 8.52 o 5 3 2 1110.34 999.13 17.14 o 7 3 2 982.92 1006.81 17.45 o 9 3 2 743.71 781.44 23.10 o 11 3 2 1389.92 1320.38 29.33 o 13 3 2 1849.37 1811.37 36.96 o 15 3 2 165.64 191.27 18.15 o 17 3 2 77.33 86.12 24.29 o 19 3 2 0.60 9.70 14.77 o -18 4 2 22.78 25.50 11.07 o -16 4 2 796.68 695.36 32.05 o -14 4 2 4.83 -1.74 8.01 o -12 4 2 579.35 557.67 25.28 o -10 4 2 419.26 383.32 20.03 o -8 4 2 412.65 404.55 18.96 o -6 4 2 7.49 8.64 3.46 o -4 4 2 1590.21 1563.64 23.58 o -2 4 2 11201.52 11262.54 96.75 o 0 4 2 3260.82 3326.24 39.35 o 2 4 2 2061.63 2117.75 29.71 o 4 4 2 230.56 264.09 14.99 o 6 4 2 2.05 0.68 3.44 o 8 4 2 94.66 85.23 8.78 o 10 4 2 26.25 29.88 6.92 o 12 4 2 797.40 830.24 32.70 o 14 4 2 2148.01 2242.41 63.79 o 16 4 2 297.79 307.26 33.05 o 18 4 2 3.39 8.36 14.95 o -17 5 2 12.69 10.29 10.67 o -15 5 2 557.14 520.72 28.71 o -13 5 2 111.84 95.02 21.75 o -11 5 2 70.25 73.65 12.54 o -9 5 2 7.33 10.76 5.70 o -7 5 2 68.65 74.53 9.35 o -5 5 2 44.13 53.67 7.88 o -3 5 2 773.86 766.05 15.97 o -1 5 2 287.12 284.66 16.48 o 1 5 2 8.45 9.59 4.44 o 3 5 2 306.66 303.71 12.31 o 5 5 2 169.42 165.71 9.75 o 7 5 2 108.31 131.56 10.78 o 9 5 2 198.60 191.47 17.52 o 11 5 2 58.17 53.24 11.23 o 13 5 2 15.47 24.69 9.33 o 15 5 2 309.72 319.69 30.07 o -16 6 2 188.56 206.49 32.65 o -14 6 2 49.86 66.10 20.64 o -12 6 2 221.92 181.67 28.65 o -10 6 2 197.94 178.67 17.68 o -8 6 2 37.80 31.63 6.89 o -6 6 2 6.14 0.65 6.97 o -4 6 2 984.79 965.69 23.53 o -2 6 2 1391.55 1433.86 28.56 o 0 6 2 421.02 414.95 13.95 o 2 6 2 220.29 247.11 17.01 o 4 6 2 0.92 0.59 5.27 o 6 6 2 51.77 53.04 8.98 o 8 6 2 36.59 46.75 11.34 o 10 6 2 5.97 -5.10 15.57 o 12 6 2 19.48 20.32 9.86 o 14 6 2 176.18 176.96 21.15 o -13 7 2 11.26 22.42 16.99 o -11 7 2 12.31 7.83 12.81 o -9 7 2 21.12 22.69 15.75 o -7 7 2 35.51 35.16 10.68 o -5 7 2 40.68 60.86 14.03 o -3 7 2 1343.13 1332.06 53.48 o -1 7 2 384.96 408.35 25.49 o 1 7 2 129.35 149.93 16.92 o 3 7 2 196.02 220.02 16.24 o 5 7 2 66.98 59.96 10.86 o 7 7 2 109.77 100.20 16.18 o 9 7 2 5.85 -1.35 8.77 o 11 7 2 0.04 3.78 9.57 o -8 8 2 1.18 17.88 17.97 o -6 8 2 71.85 72.41 16.44 o -4 8 2 563.88 582.66 27.70 o -2 8 2 126.98 109.91 14.72 o 0 8 2 485.60 465.79 30.34 o 2 8 2 178.70 191.91 22.01 o 4 8 2 9.41 1.16 15.84 o 6 8 2 29.77 25.62 19.66 o -21 1 3 275.39 266.37 38.17 o -19 1 3 1260.08 1222.80 47.42 o -17 1 3 686.00 720.96 34.51 o -15 1 3 6.59 6.91 5.62 o -13 1 3 103.83 100.34 14.76 o -11 1 3 1557.66 1655.70 25.43 o -9 1 3 15623.71 16914.75 391.15 o -7 1 3 398.19 413.72 11.85 o -5 1 3 752.20 729.35 13.98 o -3 1 3 23580.14 22065.71 189.63 o -1 1 3 47935.67 45829.11 570.41 o 1 1 3 4168.62 3813.43 33.51 o 3 1 3 5603.71 5334.01 68.50 o 5 1 3 2317.04 2323.81 31.47 o 7 1 3 1261.92 1522.20 26.07 o 9 1 3 488.71 586.92 22.08 o 11 1 3 2407.44 2414.38 45.02 o 13 1 3 197.31 208.47 40.66 o 15 1 3 15.03 29.62 11.12 o 17 1 3 38.11 15.84 10.62 o 19 1 3 154.33 308.30 29.44 o -22 2 3 0.64 16.01 16.28 o -20 2 3 236.07 258.45 36.39 o -18 2 3 77.85 37.62 11.15 o -16 2 3 1970.78 1744.85 47.08 o -14 2 3 61.43 59.89 10.55 o -12 2 3 12.29 29.30 7.75 o -10 2 3 37.95 57.57 8.46 o -8 2 3 0.49 3.55 3.22 o -6 2 3 641.96 677.51 10.76 o -4 2 3 696.75 753.94 15.70 o -2 2 3 2355.46 2429.92 29.16 o 0 2 3 9167.67 9431.46 108.64 o 2 2 3 369.14 348.22 9.62 o 4 2 3 737.57 714.14 11.24 o 6 2 3 346.84 341.45 7.30 o 8 2 3 775.52 719.13 23.84 o 10 2 3 376.00 355.73 15.23 o 12 2 3 1394.36 1379.86 32.04 o 14 2 3 658.63 616.20 30.67 o 16 2 3 101.53 111.63 17.99 o 18 2 3 2.83 0.30 9.25 o -21 3 3 53.37 72.33 24.38 o -19 3 3 36.80 20.85 23.75 o -17 3 3 3.27 5.54 7.67 o -15 3 3 373.10 331.27 34.30 o -13 3 3 98.10 87.47 11.98 o -11 3 3 679.19 741.48 26.15 o -9 3 3 1331.67 1471.28 21.96 o -7 3 3 4.41 7.40 2.57 o -5 3 3 0.05 -2.92 1.95 o -3 3 3 651.20 712.63 12.81 o -1 3 3 218.96 213.06 18.02 o 1 3 3 1519.01 1579.00 25.92 o 3 3 3 1497.80 1483.42 21.79 o 5 3 3 3456.87 3414.56 37.74 o 7 3 3 417.41 406.05 10.71 o 9 3 3 687.42 622.02 27.86 o 11 3 3 34.35 29.75 6.91 o 13 3 3 420.40 397.71 17.96 o 15 3 3 67.97 115.75 24.64 o 17 3 3 275.60 352.49 40.92 o 19 3 3 26.32 46.80 21.35 o -20 4 3 32.36 42.62 20.55 o -18 4 3 5.61 9.66 9.06 o -16 4 3 1630.20 1566.70 47.75 o 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