#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232416.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_2232416_Fobs loop_ _publ_author_name 'D\"ur\"ust, Ya\,sar' 'Sa\(g\?irl\?i, Ak\?in' 'Fronczek, Frank R.' _publ_section_title ; (Phenyl)(3-phenylsulfonyl-1,2-dihydropyrrolo[1,2-a]quinoxalin-1-yl)methanone ; _journal_coeditor_code NK2116 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2859 _journal_page_last o2860 _journal_volume 67 _journal_year 2011 _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 104.619 _cell_angle_gamma 90.000 _cell_length_a 19.0915 _cell_length_b 9.9636 _cell_length_c 10.4203 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8195 _[local]_cod_data_source_file nk2116Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Durust49 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.25 _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 0 476.93 451.03 13.07 o 2 0 0 9640.69 9563.36 229.84 o 3 0 0 432.45 446.90 6.44 o 4 0 0 3599.14 3619.10 47.66 o 5 0 0 3399.29 3567.30 47.29 o 6 0 0 1438.38 1350.01 20.10 o 7 0 0 383.60 454.32 7.54 o 8 0 0 654.19 688.15 11.94 o 9 0 0 6705.81 6880.05 131.75 o 10 0 0 4.84 11.05 1.36 o 11 0 0 433.48 461.06 11.99 o 12 0 0 655.09 682.07 14.83 o 13 0 0 75.36 55.56 3.37 o 14 0 0 734.15 685.68 20.67 o 15 0 0 3183.75 3165.83 65.75 o 16 0 0 440.00 451.57 7.92 o 17 0 0 598.72 643.86 9.27 o 18 0 0 122.57 97.49 2.55 o 19 0 0 1030.76 1008.38 13.25 o 20 0 0 499.50 496.45 8.24 o 21 0 0 516.19 471.47 8.18 o 22 0 0 158.67 138.44 8.77 o 1 1 0 496.44 457.28 6.20 o 2 1 0 1866.75 1844.66 25.64 o 3 1 0 10961.29 10364.14 123.27 o 4 1 0 1785.54 1804.84 19.23 o 5 1 0 3051.80 2888.22 29.46 o 6 1 0 53.59 40.80 1.10 o 7 1 0 14.88 23.93 0.99 o 8 1 0 1445.03 1426.30 17.83 o 9 1 0 114.74 146.05 3.21 o 10 1 0 0.62 1.42 0.66 o 11 1 0 704.52 685.22 16.76 o 12 1 0 585.59 624.09 9.04 o 13 1 0 5.10 5.58 0.99 o 14 1 0 1160.12 1191.45 19.33 o 15 1 0 1316.89 1225.70 17.89 o 16 1 0 2.93 4.01 0.72 o 17 1 0 485.59 461.17 5.06 o 18 1 0 12.42 20.79 1.02 o 19 1 0 23.99 21.64 1.03 o 20 1 0 5.48 7.21 0.72 o 21 1 0 102.72 101.51 2.07 o 22 1 0 89.58 92.55 2.91 o 0 2 0 42.40 48.44 1.72 o 1 2 0 1120.06 1048.30 14.05 o 2 2 0 3133.64 2983.08 37.64 o 3 2 0 3030.52 2799.32 35.16 o 4 2 0 1567.06 1551.77 21.54 o 5 2 0 208.16 197.33 3.16 o 6 2 0 35.05 37.21 1.26 o 7 2 0 981.65 1001.28 14.27 o 8 2 0 5309.67 5415.03 93.51 o 9 2 0 205.31 219.35 4.07 o 10 2 0 443.11 428.97 7.08 o 11 2 0 650.53 613.34 9.30 o 12 2 0 1031.43 986.89 12.71 o 13 2 0 320.18 334.64 5.54 o 14 2 0 54.52 56.20 2.23 o 15 2 0 8.51 9.48 1.10 o 16 2 0 991.84 946.51 8.72 o 17 2 0 189.18 213.74 2.97 o 18 2 0 39.85 33.96 1.20 o 19 2 0 0.94 1.81 0.61 o 20 2 0 92.59 86.87 1.78 o 21 2 0 86.58 83.69 1.95 o 22 2 0 49.87 47.73 1.97 o 1 3 0 454.91 363.57 5.46 o 2 3 0 2596.04 2352.59 30.47 o 3 3 0 256.52 227.82 3.01 o 4 3 0 71.15 60.68 1.14 o 5 3 0 2079.08 2013.30 22.46 o 6 3 0 5513.12 5417.96 63.55 o 7 3 0 443.58 377.03 5.74 o 8 3 0 1309.87 1295.91 19.84 o 9 3 0 1470.91 1398.05 26.59 o 10 3 0 246.03 239.80 4.44 o 11 3 0 151.98 114.23 2.44 o 12 3 0 900.10 871.15 11.41 o 13 3 0 112.81 119.37 3.57 o 14 3 0 561.84 586.28 8.71 o 15 3 0 980.73 943.14 8.68 o 16 3 0 82.86 79.72 1.55 o 17 3 0 9.96 11.58 0.83 o 18 3 0 260.73 273.21 3.38 o 19 3 0 82.76 78.71 1.58 o 20 3 0 93.75 91.77 1.83 o 21 3 0 1.04 4.16 0.59 o 0 4 0 118.56 151.48 3.89 o 1 4 0 267.47 244.74 4.12 o 2 4 0 334.35 288.18 4.97 o 3 4 0 1702.85 1619.81 23.46 o 4 4 0 64.99 51.81 1.15 o 5 4 0 339.91 345.10 4.69 o 6 4 0 397.57 501.39 6.77 o 7 4 0 20.74 39.94 1.50 o 8 4 0 708.70 788.06 11.15 o 9 4 0 5.06 12.58 0.89 o 10 4 0 3226.39 3166.85 35.73 o 11 4 0 1673.13 1749.43 19.57 o 12 4 0 247.10 227.24 4.94 o 13 4 0 4352.79 4280.82 63.17 o 14 4 0 258.41 264.60 3.23 o 15 4 0 84.70 93.40 1.66 o 16 4 0 829.87 837.69 8.07 o 17 4 0 345.59 340.04 4.93 o 18 4 0 88.07 86.28 1.79 o 19 4 0 527.16 541.82 5.79 o 20 4 0 774.01 816.29 11.78 o 21 4 0 12.05 14.49 1.00 o 1 5 0 873.05 1017.77 17.95 o 2 5 0 944.17 1018.94 18.58 o 3 5 0 1104.80 1193.67 18.56 o 4 5 0 2601.02 2891.64 39.21 o 5 5 0 3308.18 3558.16 47.43 o 6 5 0 45.59 39.56 1.30 o 7 5 0 396.95 423.80 6.48 o 8 5 0 829.27 831.96 12.35 o 9 5 0 291.97 270.34 4.39 o 10 5 0 1254.02 1244.18 14.27 o 11 5 0 285.55 275.99 4.72 o 12 5 0 1.04 2.11 0.81 o 13 5 0 651.07 628.43 6.26 o 14 5 0 1142.26 1126.11 9.44 o 15 5 0 104.77 107.31 1.92 o 16 5 0 10.10 12.19 0.78 o 17 5 0 2760.13 2789.68 26.59 o 18 5 0 8.21 9.28 0.76 o 19 5 0 283.51 304.28 4.55 o 20 5 0 254.61 265.04 4.90 o 0 6 0 797.95 727.06 20.63 o 1 6 0 0.47 3.23 1.36 o 2 6 0 986.52 1137.66 19.69 o 3 6 0 522.53 550.61 9.95 o 4 6 0 4.15 9.45 1.16 o 5 6 0 970.08 1051.01 13.58 o 6 6 0 91.32 98.67 2.09 o 7 6 0 84.91 103.41 2.17 o 8 6 0 26.54 31.88 1.28 o 9 6 0 222.90 235.96 5.32 o 10 6 0 223.51 215.16 4.18 o 11 6 0 917.08 939.27 12.19 o 12 6 0 890.48 868.24 8.58 o 13 6 0 10.16 13.53 0.83 o 14 6 0 8.69 9.36 0.81 o 15 6 0 83.14 87.30 1.67 o 16 6 0 54.90 64.91 1.46 o 17 6 0 220.52 213.07 3.00 o 18 6 0 199.27 218.10 4.01 o 19 6 0 246.41 249.68 6.14 o 1 7 0 955.95 912.74 17.62 o 2 7 0 43.40 43.25 2.34 o 3 7 0 285.88 317.70 5.30 o 4 7 0 373.25 374.93 6.07 o 5 7 0 390.84 405.24 6.25 o 6 7 0 34.85 41.96 2.28 o 7 7 0 788.44 836.26 10.94 o 8 7 0 246.38 247.04 4.48 o 9 7 0 5.81 9.31 1.35 o 10 7 0 487.72 460.64 5.70 o 11 7 0 1069.40 1051.90 11.37 o 12 7 0 214.37 219.36 3.87 o 13 7 0 123.79 113.82 2.11 o 14 7 0 1.52 1.31 0.64 o 15 7 0 281.16 276.84 3.73 o 16 7 0 180.77 182.03 2.83 o 17 7 0 48.08 55.53 1.67 o 18 7 0 27.46 26.31 1.36 o 0 8 0 969.59 944.10 21.69 o 1 8 0 487.14 468.67 8.65 o 2 8 0 1198.61 1143.05 16.99 o 3 8 0 2471.32 2335.89 32.73 o 4 8 0 24.32 24.33 1.84 o 5 8 0 20.31 16.24 1.20 o 6 8 0 8.33 13.31 1.15 o 7 8 0 102.24 92.92 2.25 o 8 8 0 98.20 108.85 2.76 o 9 8 0 581.07 540.58 8.63 o 10 8 0 1147.82 1161.55 18.29 o 11 8 0 263.74 241.61 4.26 o 12 8 0 109.47 101.12 2.61 o 13 8 0 5.48 4.48 0.79 o 14 8 0 783.83 769.33 9.89 o 15 8 0 88.48 98.65 2.10 o 16 8 0 7.91 10.97 0.85 o 1 9 0 299.08 301.97 5.35 o 2 9 0 779.65 762.78 10.07 o 3 9 0 777.33 813.63 12.02 o 4 9 0 2.45 1.08 0.94 o 5 9 0 753.58 735.04 11.64 o 6 9 0 139.76 120.76 3.17 o 7 9 0 747.18 709.25 12.96 o 8 9 0 108.32 138.82 3.07 o 9 9 0 634.21 655.07 9.97 o 10 9 0 0.27 -0.39 0.65 o 11 9 0 10.69 7.20 0.87 o 12 9 0 320.35 306.46 10.31 o 13 9 0 451.23 457.87 7.72 o 14 9 0 29.68 36.31 1.24 o 15 9 0 148.17 143.24 3.65 o 0 10 0 439.06 482.01 14.71 o 1 10 0 128.77 131.79 4.10 o 2 10 0 118.43 117.05 4.12 o 3 10 0 38.64 32.75 2.60 o 4 10 0 0.79 0.73 1.29 o 5 10 0 3.03 3.86 2.61 o 6 10 0 1.45 6.58 1.35 o 7 10 0 160.45 204.76 5.51 o 8 10 0 69.81 64.92 2.81 o 9 10 0 0.71 2.85 1.19 o 10 10 0 338.87 376.68 6.80 o 11 10 0 26.27 31.13 1.48 o 12 10 0 1.51 2.21 0.76 o 1 11 0 21.21 19.67 2.75 o 2 11 0 501.57 549.02 17.00 o 3 11 0 11.47 10.04 2.60 o 4 11 0 257.72 237.71 12.99 o 5 11 0 558.47 539.46 23.40 o 6 11 0 265.08 289.04 14.29 o 7 11 0 13.08 11.37 1.84 o 8 11 0 125.45 135.37 4.52 o 9 11 0 443.84 487.45 18.20 o 0 12 0 3.67 16.88 3.25 o 2 12 0 345.46 384.66 16.89 o 3 12 0 34.82 35.06 3.90 o -22 1 1 94.39 105.18 2.12 o -21 1 1 595.00 615.99 10.79 o -20 1 1 6.30 9.77 0.80 o -19 1 1 20.34 28.21 1.09 o -18 1 1 11.39 11.19 0.81 o -17 1 1 598.07 551.99 5.80 o -16 1 1 373.57 381.25 6.31 o -15 1 1 843.91 800.44 12.30 o -14 1 1 266.83 260.92 6.27 o -13 1 1 820.05 835.23 12.34 o -12 1 1 1626.27 1590.95 24.41 o -11 1 1 1406.03 1450.68 35.81 o -10 1 1 47.61 54.50 1.72 o -9 1 1 22.36 51.21 1.34 o -8 1 1 1087.74 1048.77 12.69 o -7 1 1 4811.91 4979.29 57.42 o -6 1 1 745.79 688.36 7.12 o -5 1 1 234.22 165.89 2.08 o -4 1 1 31.23 31.47 0.72 o -3 1 1 4607.48 4416.55 48.01 o -2 1 1 6232.33 5846.61 68.46 o -1 1 1 3137.22 2983.49 36.23 o 0 1 1 416.74 379.20 5.44 o 1 1 1 13432.87 12869.18 156.62 o 2 1 1 127.20 147.21 2.42 o 3 1 1 927.88 991.61 12.36 o 4 1 1 20635.17 20988.81 213.27 o 5 1 1 3161.53 3106.40 32.32 o 6 1 1 10237.52 11092.82 161.52 o 7 1 1 364.32 367.97 5.81 o 8 1 1 1311.42 1195.85 20.21 o 9 1 1 2798.22 2855.44 46.55 o 10 1 1 783.77 800.13 12.37 o 11 1 1 8.87 5.05 0.98 o 12 1 1 188.55 168.36 3.44 o 13 1 1 17.35 18.09 1.31 o 14 1 1 662.83 670.72 11.68 o 15 1 1 2362.00 2248.68 30.65 o 16 1 1 107.05 114.98 2.05 o 17 1 1 392.02 393.05 4.42 o 18 1 1 21.64 34.05 1.18 o 19 1 1 36.92 28.28 1.10 o 20 1 1 48.38 53.40 1.44 o 21 1 1 298.67 299.11 4.70 o -22 2 1 79.99 73.12 1.75 o -21 2 1 901.68 906.34 11.71 o -20 2 1 823.17 890.05 9.55 o -19 2 1 34.39 36.21 1.31 o -18 2 1 863.47 865.75 8.54 o -17 2 1 91.07 85.66 1.70 o -16 2 1 293.17 285.63 3.32 o -15 2 1 250.14 249.27 5.07 o -14 2 1 448.26 402.40 7.42 o -13 2 1 5.42 12.22 1.05 o -12 2 1 136.75 183.23 3.57 o -11 2 1 1319.49 1280.09 16.34 o -10 2 1 2139.76 2003.52 25.91 o -9 2 1 47.22 50.40 1.56 o -8 2 1 569.29 564.28 8.49 o -7 2 1 1720.64 1636.93 22.47 o -6 2 1 40.55 26.45 0.78 o -5 2 1 18.67 19.18 0.77 o -4 2 1 177.44 225.86 2.91 o -3 2 1 3709.94 3503.13 39.70 o -2 2 1 14498.56 13706.27 164.67 o -1 2 1 2772.77 2579.10 33.53 o 0 2 1 14564.76 13693.70 184.00 o 1 2 1 1546.30 1494.51 17.76 o 2 2 1 4416.30 4229.10 51.05 o 3 2 1 4827.56 4387.20 61.43 o 4 2 1 116.35 134.01 3.23 o 5 2 1 342.85 392.43 8.09 o 6 2 1 4306.55 4068.50 64.21 o 7 2 1 299.15 377.11 6.45 o 8 2 1 770.95 732.26 11.25 o 9 2 1 1259.76 1320.34 20.54 o 10 2 1 928.36 876.17 13.20 o 11 2 1 79.63 96.06 2.27 o 12 2 1 1380.45 1313.04 15.66 o 13 2 1 1678.68 1592.16 26.66 o 14 2 1 635.93 615.78 8.82 o 15 2 1 8.15 16.31 0.85 o 16 2 1 288.37 268.24 3.42 o 17 2 1 20.93 23.32 1.04 o 18 2 1 4.89 3.33 0.69 o 19 2 1 880.30 877.06 8.94 o 20 2 1 40.43 42.74 1.34 o 21 2 1 9.77 5.03 0.64 o -22 3 1 344.49 348.37 5.13 o -21 3 1 63.52 62.11 1.66 o -20 3 1 9.68 10.43 0.83 o -19 3 1 11.25 16.29 0.93 o -18 3 1 263.26 255.02 3.29 o -17 3 1 55.70 57.93 1.85 o -16 3 1 506.98 488.19 5.26 o -15 3 1 105.45 93.62 3.03 o -14 3 1 16.37 18.00 1.71 o -13 3 1 31.19 27.93 1.63 o -12 3 1 1105.76 1041.90 11.73 o -11 3 1 5163.02 5297.27 61.71 o -10 3 1 700.00 733.67 10.39 o -9 3 1 15.05 6.95 0.87 o -8 3 1 1530.47 1505.93 22.62 o -7 3 1 1899.95 2055.32 28.45 o -6 3 1 2572.05 2516.40 30.22 o -5 3 1 52.11 38.39 1.60 o -4 3 1 2.96 9.37 0.58 o -3 3 1 747.79 734.79 8.49 o -2 3 1 3251.35 3076.88 34.63 o -1 3 1 437.40 456.76 6.11 o 0 3 1 1005.49 1087.44 15.58 o 1 3 1 467.81 364.55 4.91 o 2 3 1 677.64 601.59 7.81 o 3 3 1 7.59 20.44 0.70 o 4 3 1 688.76 801.33 9.25 o 5 3 1 0.98 2.93 0.48 o 6 3 1 0.61 1.13 0.55 o 7 3 1 719.39 721.65 12.59 o 8 3 1 319.08 288.27 5.09 o 9 3 1 99.26 96.28 2.45 o 10 3 1 1.05 3.62 1.11 o 11 3 1 1296.89 1212.94 15.25 o 12 3 1 4.93 8.14 1.02 o 13 3 1 423.82 425.35 6.95 o 14 3 1 472.43 459.04 6.88 o 15 3 1 111.48 121.93 2.31 o 16 3 1 115.02 118.13 2.21 o 17 3 1 79.43 89.86 2.00 o 18 3 1 1.05 1.58 0.55 o 19 3 1 0.33 1.36 0.56 o 20 3 1 68.70 67.87 1.48 o 21 3 1 12.68 18.88 0.98 o -21 4 1 185.17 212.28 3.12 o -20 4 1 97.13 103.21 2.28 o -19 4 1 0.39 0.95 0.62 o -18 4 1 717.35 722.77 7.81 o -17 4 1 247.54 258.51 3.15 o -16 4 1 50.49 52.30 1.40 o -15 4 1 292.10 293.68 3.60 o -14 4 1 325.06 316.79 5.51 o -13 4 1 1246.82 1256.54 21.06 o -12 4 1 615.63 626.49 9.14 o -11 4 1 70.20 63.12 1.68 o -10 4 1 399.38 419.58 6.73 o -9 4 1 80.24 73.20 2.30 o -8 4 1 1712.27 1848.97 25.72 o -7 4 1 283.09 317.38 5.15 o -6 4 1 157.46 181.27 3.20 o -5 4 1 567.05 472.30 6.41 o -4 4 1 1175.65 1209.33 16.70 o -3 4 1 2068.47 2083.31 25.21 o -2 4 1 1334.17 1327.08 16.75 o -1 4 1 3233.05 3166.40 41.37 o 0 4 1 17.15 20.44 1.34 o 1 4 1 254.69 250.28 4.20 o 2 4 1 457.22 437.69 6.50 o 3 4 1 385.67 402.02 5.43 o 4 4 1 3.87 10.57 0.43 o 5 4 1 1751.03 1964.95 25.34 o 6 4 1 2633.97 2928.63 40.89 o 7 4 1 40.63 40.56 1.44 o 8 4 1 21.73 30.40 2.16 o 9 4 1 334.87 370.76 8.02 o 10 4 1 517.41 519.93 6.78 o 11 4 1 127.91 125.44 2.53 o 12 4 1 876.03 898.56 12.59 o 13 4 1 123.38 125.30 2.95 o 14 4 1 79.84 86.03 1.64 o 15 4 1 9.12 10.96 0.78 o 16 4 1 21.73 26.40 1.01 o 17 4 1 89.38 97.59 1.72 o 18 4 1 44.97 49.74 1.26 o 19 4 1 31.42 30.42 1.02 o 20 4 1 221.70 239.23 3.38 o -20 5 1 6.87 6.02 0.68 o -19 5 1 2.00 4.07 0.77 o -18 5 1 736.48 759.31 8.02 o -17 5 1 37.43 43.05 1.24 o -16 5 1 1176.59 1134.34 10.33 o -15 5 1 2021.97 2017.00 17.85 o -14 5 1 81.70 89.64 1.54 o -13 5 1 81.50 72.93 2.15 o -12 5 1 834.59 860.17 11.86 o -11 5 1 189.37 169.24 3.66 o -10 5 1 289.92 314.78 4.63 o -9 5 1 1313.15 1243.14 15.53 o -8 5 1 625.09 610.15 8.65 o -7 5 1 18.33 15.79 1.11 o -6 5 1 548.03 596.28 8.72 o -5 5 1 61.26 96.60 2.16 o -4 5 1 16.37 26.77 1.64 o -3 5 1 275.15 258.29 5.81 o -2 5 1 12.08 4.28 0.86 o -1 5 1 2109.22 2111.72 36.07 o 0 5 1 212.66 253.98 8.23 o 1 5 1 957.16 913.84 20.84 o 2 5 1 108.14 106.92 2.59 o 3 5 1 185.38 186.60 3.47 o 4 5 1 1413.36 1356.70 20.32 o 5 5 1 3.93 3.26 0.57 o 6 5 1 344.96 414.43 6.04 o 7 5 1 93.95 115.52 2.26 o 8 5 1 537.54 550.91 7.19 o 9 5 1 25.06 23.47 1.11 o 10 5 1 185.22 195.51 3.53 o 11 5 1 121.60 114.55 2.46 o 12 5 1 1533.60 1508.01 17.23 o 13 5 1 285.07 278.17 3.03 o 14 5 1 532.46 541.20 5.22 o 15 5 1 132.19 142.23 2.10 o 16 5 1 20.18 21.95 0.89 o 17 5 1 590.41 619.95 6.50 o 18 5 1 391.38 404.46 4.57 o 19 5 1 113.14 112.62 2.04 o -19 6 1 3.30 5.57 0.85 o -18 6 1 396.49 425.86 7.43 o -17 6 1 145.68 156.76 2.43 o -16 6 1 16.11 13.20 0.78 o -15 6 1 0.20 1.17 0.67 o -14 6 1 2.15 4.22 0.71 o -13 6 1 3195.39 3101.44 26.74 o -12 6 1 233.56 227.83 2.97 o -11 6 1 413.54 441.30 6.89 o -10 6 1 647.24 647.40 9.28 o -9 6 1 911.08 880.13 10.88 o 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