#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205866.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_2205866_Fobs loop_ _publ_author_name 'Hu, Shen-Cai' 'Tan, Ren-Xiang' 'Hong, Kui' 'Yu, Zi-Niu' 'Zhu, Hai-Liang' _publ_section_title ; Methyl indole-3-carboxylate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1654 _journal_page_last o1656 _journal_volume 61 _journal_year 2005 _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 125.340 _cell_angle_gamma 90.000 _cell_length_a 21.3820 _cell_length_b 7.4070 _cell_length_c 13.3720 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file bt6646Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.75 _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 24932.43 14818.06 137.39 o 8 0 0 10852.63 9917.42 80.73 o 10 0 0 2396.92 2684.02 29.74 o 12 0 0 1651.22 1604.75 24.08 o 14 0 0 251.21 256.35 8.50 o 16 0 0 1959.84 1990.31 36.83 o 18 0 0 3.56 0.00 2.83 o 1 1 0 909.22 1011.28 46.07 o 3 1 0 3847.58 3999.88 196.74 o 5 1 0 420.62 391.75 16.77 o 7 1 0 0.33 0.00 0.63 o 9 1 0 17.13 16.66 1.17 o 11 1 0 821.64 895.38 36.24 o 13 1 0 830.17 877.56 34.76 o 15 1 0 0.00 0.35 1.25 o 17 1 0 29.34 27.75 4.25 o 19 1 0 2.14 2.12 2.00 o 21 1 0 3.12 7.08 4.25 o 0 2 0 1328.03 1416.29 129.60 o 2 2 0 494.24 634.49 112.03 o 4 2 0 1876.74 2151.08 103.85 o 6 2 0 412.49 438.50 29.64 o 8 2 0 152.21 134.03 6.76 o 10 2 0 55.87 66.51 4.75 o 12 2 0 158.83 153.05 4.58 o 14 2 0 125.76 121.40 5.91 o 16 2 0 45.54 41.79 4.01 o 18 2 0 55.95 62.35 5.01 o 20 2 0 58.54 66.57 8.50 o 1 3 0 0.01 0.94 0.82 o 3 3 0 713.98 692.11 204.37 o 5 3 0 450.54 437.95 19.91 o 7 3 0 76.85 64.93 3.88 o 9 3 0 31.13 32.60 3.34 o 11 3 0 335.34 327.49 29.74 o 13 3 0 113.27 120.05 11.33 o 15 3 0 19.21 23.19 3.40 o 17 3 0 24.72 24.16 4.01 o 19 3 0 22.13 28.08 4.42 o 0 4 0 1175.33 1427.78 481.57 o 2 4 0 2.85 2.55 0.94 o 4 4 0 461.96 409.99 47.84 o 6 4 0 887.75 975.84 50.29 o 8 4 0 11.91 9.41 1.81 o 10 4 0 970.33 995.62 93.48 o 12 4 0 362.76 322.74 19.83 o 14 4 0 36.43 35.92 4.25 o 16 4 0 67.11 51.33 6.37 o 18 4 0 58.77 55.02 5.44 o 1 5 0 24.58 14.48 5.63 o 3 5 0 905.49 1109.74 77.28 o 5 5 0 142.09 145.58 8.61 o 7 5 0 521.96 486.55 32.22 o 9 5 0 312.96 322.17 33.28 o 11 5 0 369.08 379.56 32.58 o 13 5 0 424.52 402.71 31.87 o 15 5 0 36.00 36.88 5.01 o 17 5 0 15.40 16.56 4.01 o 0 6 0 1452.88 1437.66 1038.20 o 2 6 0 1130.25 601.04 291.56 o 4 6 0 91.38 50.23 9.86 o 6 6 0 1904.18 2070.57 305.23 o 8 6 0 369.19 327.64 40.37 o 10 6 0 19.50 36.62 7.08 o 12 6 0 3.20 12.82 3.00 o 14 6 0 58.29 56.91 6.37 o 16 6 0 0.00 -2.83 2.00 o 1 7 0 191.67 60.02 63.22 o 3 7 0 75.37 53.55 31.16 o 5 7 0 0.00 0.00 2.00 o 7 7 0 35.11 30.38 6.37 o 9 7 0 4.67 7.08 3.00 o 11 7 0 1.34 -0.28 2.36 o 13 7 0 30.30 32.26 5.01 o 2 8 0 0.18 1.42 1.42 o 4 8 0 46.16 35.74 30.45 o 6 8 0 6.44 11.33 3.40 o 8 8 0 0.36 2.12 3.00 o 10 8 0 1.39 1.42 4.25 o 1 9 0 11.90 2.83 2.83 o -21 1 1 48.13 50.99 7.08 o -19 1 1 0.57 1.42 2.83 o -17 1 1 217.15 229.36 6.54 o -15 1 1 384.88 382.00 15.34 o -13 1 1 22.17 16.69 1.42 o -11 1 1 13.67 17.52 1.47 o -9 1 1 4777.52 5328.72 296.70 o -7 1 1 3318.10 3717.61 340.09 o -5 1 1 835.61 902.30 98.82 o -3 1 1 8885.68 9065.67 749.05 o -1 1 1 3408.83 3156.34 1044.08 o 1 1 1 15766.08 15594.72 1094.15 o 3 1 1 4151.36 4384.72 174.89 o 5 1 1 665.70 841.21 34.29 o 7 1 1 403.75 522.27 19.93 o 11 1 1 448.25 419.74 12.94 o 13 1 1 405.06 340.36 7.91 o 15 1 1 368.69 374.18 10.02 o 17 1 1 29.71 32.95 3.27 o 19 1 1 8.96 7.08 4.25 o -22 2 1 9.18 11.33 5.67 o -20 2 1 52.39 59.49 8.50 o -18 2 1 123.48 114.05 8.50 o -16 2 1 158.91 148.04 7.01 o -14 2 1 36.14 28.49 2.65 o -12 2 1 158.26 168.33 7.78 o -10 2 1 0.13 0.94 0.58 o -8 2 1 2.97 3.97 0.63 o -6 2 1 175.50 171.33 8.79 o -4 2 1 2617.36 2843.85 105.54 o -2 2 1 6526.81 7397.75 304.47 o 0 2 1 1734.33 1578.26 180.72 o 4 2 1 1.70 3.54 0.71 o 6 2 1 936.73 945.76 61.29 o 8 2 1 371.82 470.34 29.88 o 10 2 1 8.25 10.90 1.64 o 12 2 1 148.10 131.95 5.39 o 14 2 1 286.45 270.96 7.91 o 16 2 1 1.46 0.71 2.00 o 18 2 1 2.47 2.83 4.25 o 20 2 1 2.31 4.25 4.25 o -21 3 1 104.70 110.07 7.46 o -19 3 1 8.28 10.62 3.00 o -17 3 1 267.56 274.92 21.95 o -15 3 1 3909.08 3817.79 245.03 o -13 3 1 2275.30 2443.00 149.43 o -11 3 1 292.11 264.42 21.93 o -9 3 1 2919.34 3358.01 194.21 o -7 3 1 8233.73 9778.63 527.03 o -5 3 1 3025.28 2614.00 533.37 o -3 3 1 3082.42 3786.73 189.80 o -1 3 1 2937.73 2928.23 828.61 o 1 3 1 4004.63 3546.47 860.30 o 3 3 1 291.23 287.78 44.08 o 5 3 1 690.14 882.34 39.66 o 7 3 1 13.79 15.83 1.16 o 9 3 1 628.30 627.84 15.58 o 11 3 1 128.93 173.44 24.08 o 13 3 1 4.83 5.67 3.00 o 15 3 1 10.24 17.53 3.40 o 17 3 1 60.27 56.28 5.44 o 19 3 1 30.63 46.74 7.08 o -20 4 1 1.31 2.12 4.96 o -18 4 1 44.38 49.93 6.37 o -16 4 1 19.91 18.41 4.01 o -14 4 1 2.60 0.71 2.00 o -12 4 1 310.19 311.45 17.70 o -10 4 1 4.59 4.96 1.16 o -8 4 1 472.77 432.92 42.25 o -6 4 1 113.61 120.38 7.36 o -4 4 1 188.75 199.98 27.93 o -2 4 1 550.67 591.39 108.76 o 0 4 1 170.45 181.50 52.70 o 2 4 1 775.72 917.22 178.88 o 4 4 1 735.01 837.45 69.71 o 6 4 1 94.20 100.46 5.65 o 8 4 1 7.09 10.94 2.36 o 10 4 1 135.85 148.71 22.66 o 12 4 1 567.26 560.67 53.82 o 14 4 1 136.90 134.81 13.46 o 16 4 1 0.92 1.42 2.00 o 18 4 1 8.09 6.37 3.54 o -19 5 1 0.66 0.85 2.36 o -17 5 1 7.58 10.32 3.40 o -15 5 1 72.84 76.03 8.50 o -13 5 1 12.35 15.96 3.40 o -11 5 1 680.87 676.98 72.23 o -9 5 1 290.57 292.84 17.95 o -7 5 1 10.02 10.98 2.06 o -5 5 1 112.53 115.53 13.83 o -3 5 1 7.10 10.90 2.04 o -1 5 1 1698.60 1624.07 412.70 o 1 5 1 254.85 228.13 60.74 o 3 5 1 330.19 285.06 111.42 o 5 5 1 2512.59 2551.43 207.78 o 7 5 1 1657.46 1749.40 191.92 o 9 5 1 533.13 496.65 63.03 o 11 5 1 3.01 8.50 3.00 o 13 5 1 3.01 -0.71 2.00 o 15 5 1 15.59 10.93 3.40 o 17 5 1 13.85 21.99 4.96 o -16 6 1 19.30 37.27 8.50 o -14 6 1 20.11 17.40 3.54 o -12 6 1 16.82 17.73 4.01 o -10 6 1 341.48 283.30 28.33 o -8 6 1 27.31 24.83 4.25 o -6 6 1 28.02 26.55 3.92 o -4 6 1 575.81 494.15 135.24 o -2 6 1 780.59 683.82 190.33 o 0 6 1 468.20 275.09 149.03 o 2 6 1 40.47 15.20 11.93 o 4 6 1 312.62 298.00 47.45 o 6 6 1 0.06 0.71 2.00 o 8 6 1 133.05 137.58 17.70 o 10 6 1 18.40 21.98 4.01 o 12 6 1 14.03 23.55 6.37 o 14 6 1 0.18 -2.27 2.36 o -15 7 1 39.47 49.29 12.75 o -13 7 1 37.07 36.32 5.67 o -11 7 1 140.97 169.17 19.12 o -9 7 1 115.69 119.12 16.29 o -7 7 1 171.62 184.09 29.74 o -5 7 1 414.10 271.36 146.03 o -3 7 1 73.64 69.07 33.97 o -1 7 1 1.16 1.21 2.29 o 1 7 1 648.49 336.99 380.30 o 3 7 1 401.07 282.46 215.29 o 5 7 1 93.93 60.00 19.12 o 7 7 1 4.79 9.21 3.54 o 9 7 1 11.96 8.70 3.54 o 11 7 1 26.38 48.16 6.01 o 13 7 1 0.12 0.28 2.36 o -12 8 1 1.26 2.12 3.00 o -10 8 1 2.32 2.83 3.00 o -8 8 1 16.07 30.47 5.01 o -6 8 1 69.49 108.88 29.74 o -4 8 1 53.92 24.08 4.25 o 2 8 1 15.73 11.33 17.00 o 4 8 1 42.67 19.98 25.49 o 6 8 1 86.41 87.26 54.53 o 8 8 1 0.77 3.40 2.83 o 10 8 1 0.81 4.25 3.00 o 1 9 1 9.40 1.42 1.42 o 3 9 1 3.58 4.25 2.83 o -20 0 2 30.31 35.41 5.67 o -18 0 2 386.30 173.66 199.00 o -16 0 2 2139.11 1954.41 249.99 o -14 0 2 682.30 662.37 66.57 o -12 0 2 5.31 9.26 2.00 o -10 0 2 2.88 4.25 1.00 o -8 0 2 2295.98 2353.64 293.90 o -6 0 2 7032.80 6969.51 788.21 o -4 0 2 7562.69 8118.80 1097.96 o -2 0 2 128.12 292.81 46.74 o 0 0 2 1577.02 1694.03 151.55 o 2 0 2 1493.68 1420.97 56.00 o 4 0 2 2789.06 3086.11 136.58 o 6 0 2 110.19 109.41 3.75 o 8 0 2 217.02 249.44 13.65 o 10 0 2 300.94 338.50 11.02 o 12 0 2 3460.16 3783.38 141.64 o 14 0 2 145.98 130.31 8.50 o 16 0 2 145.95 138.80 9.91 o 18 0 2 164.08 154.38 11.33 o -21 1 2 14.06 19.83 5.67 o -19 1 2 33.57 36.88 4.01 o -17 1 2 18.00 20.40 2.08 o -15 1 2 21.38 21.96 1.48 o -13 1 2 238.95 258.63 13.51 o -11 1 2 687.33 774.77 50.70 o -7 1 2 298.29 297.44 21.67 o -5 1 2 268.65 271.23 23.92 o -3 1 2 6069.75 6503.83 493.92 o -1 1 2 4278.38 2780.90 1015.08 o 1 1 2 11.12 9.91 1.00 o 3 1 2 387.54 409.06 19.42 o 5 1 2 135.19 158.13 6.75 o 7 1 2 1061.83 1201.46 41.11 o 9 1 2 90.95 100.05 3.17 o 11 1 2 2.33 4.25 1.64 o 13 1 2 23.53 22.11 2.45 o 15 1 2 6.19 5.79 2.64 o 17 1 2 45.27 46.91 5.01 o 19 1 2 11.94 15.58 5.67 o -22 2 2 7.59 1.42 4.25 o -20 2 2 16.22 19.53 4.25 o -18 2 2 9.91 9.21 3.00 o -16 2 2 253.41 248.02 23.37 o -14 2 2 585.98 573.53 34.29 o -12 2 2 9.74 12.75 1.16 o -10 2 2 4760.37 5436.09 556.04 o -8 2 2 1557.35 1642.88 110.19 o -6 2 2 1476.18 1723.75 135.53 o -4 2 2 1292.02 1305.58 62.76 o -2 2 2 115.08 121.33 39.66 o 0 2 2 827.57 741.00 147.33 o 2 2 2 3389.37 2754.77 635.32 o 6 2 2 6055.74 7826.44 496.60 o 8 2 2 200.66 199.84 14.72 o 10 2 2 690.15 603.75 24.12 o 12 2 2 60.89 67.33 3.49 o 14 2 2 51.06 49.28 3.49 o 16 2 2 57.85 55.24 7.08 o 18 2 2 4.01 1.42 2.83 o -21 3 2 0.94 3.54 3.00 o -19 3 2 32.41 35.77 4.42 o -17 3 2 193.57 183.60 12.75 o -15 3 2 103.93 104.92 9.21 o -13 3 2 64.72 61.34 5.57 o -11 3 2 72.06 63.86 3.07 o -9 3 2 282.21 327.22 21.26 o -7 3 2 781.83 1046.97 45.34 o -5 3 2 562.85 544.63 58.06 o -3 3 2 9.77 10.52 2.89 o -1 3 2 89.73 107.28 19.93 o 1 3 2 936.33 1106.70 138.42 o 3 3 2 1161.95 1372.71 96.54 o 5 3 2 85.33 85.03 7.69 o 7 3 2 58.83 56.17 4.01 o 9 3 2 154.44 151.73 19.12 o 11 3 2 220.00 217.63 14.16 o 13 3 2 196.55 187.55 11.33 o 15 3 2 17.74 21.15 4.01 o 17 3 2 2.63 0.00 4.25 o -20 4 2 1.36 2.27 2.83 o -18 4 2 57.11 47.54 5.01 o -16 4 2 102.54 87.91 6.01 o -14 4 2 7.97 7.79 3.00 o -12 4 2 219.27 231.03 10.31 o -10 4 2 108.86 68.14 2.70 o -8 4 2 311.88 219.43 51.31 o -6 4 2 190.06 200.88 8.92 o -4 4 2 2097.38 2373.58 349.86 o -2 4 2 175.35 214.48 40.68 o 0 4 2 1550.20 1659.45 440.71 o 2 4 2 186.74 172.76 34.14 o 4 4 2 288.01 308.31 30.27 o 8 4 2 263.03 254.01 37.53 o 10 4 2 0.09 0.00 2.00 o 12 4 2 270.25 218.81 15.58 o 14 4 2 41.22 32.19 4.42 o 16 4 2 0.51 2.12 3.00 o -19 5 2 5.44 6.37 3.00 o -17 5 2 75.37 82.39 7.79 o -15 5 2 14.33 12.34 3.40 o -13 5 2 0.42 3.68 2.83 o -11 5 2 58.67 54.95 3.75 o -9 5 2 710.26 760.62 40.07 o -7 5 2 206.78 235.62 11.90 o -5 5 2 34.02 28.58 2.53 o -3 5 2 11.93 13.64 4.65 o -1 5 2 0.06 1.85 1.15 o 1 5 2 73.90 60.55 36.31 o 3 5 2 533.19 353.45 155.05 o 5 5 2 340.05 349.21 54.53 o 7 5 2 147.83 138.24 25.49 o 9 5 2 31.26 39.66 4.01 o 11 5 2 38.90 37.99 7.08 o 13 5 2 75.59 81.20 10.62 o 15 5 2 0.04 0.85 2.36 o -18 6 2 0.19 -0.57 2.83 o -16 6 2 27.05 33.13 5.01 o -14 6 2 15.22 10.93 3.40 o -12 6 2 42.46 43.48 7.08 o -10 6 2 939.43 1020.77 115.43 o -8 6 2 37.41 37.72 8.80 o -6 6 2 633.93 693.90 68.08 o -4 6 2 785.14 680.42 114.28 o -2 6 2 56.28 36.09 12.07 o 0 6 2 787.49 341.37 287.78 o 2 6 2 367.57 322.50 223.08 o 4 6 2 21.80 23.56 8.50 o 6 6 2 731.90 748.93 134.56 o 8 6 2 126.84 111.51 14.16 o 10 6 2 2.36 -0.71 2.00 o 12 6 2 39.03 44.02 8.50 o 14 6 2 6.68 19.62 4.42 o -15 7 2 0.50 2.83 3.00 o -13 7 2 72.63 79.16 14.87 o -11 7 2 79.35 99.79 14.87 o -9 7 2 66.88 60.72 9.91 o -7 7 2 3.52 1.95 1.81 o -5 7 2 98.20 93.26 10.30 o -3 7 2 164.58 81.61 55.95 o -1 7 2 128.81 82.37 89.23 o 1 7 2 18.46 3.98 11.33 o 3 7 2 0.85 0.00 2.12 o 5 7 2 142.65 104.70 65.15 o 7 7 2 101.01 117.90 38.95 o 9 7 2 43.62 58.78 10.62 o 11 7 2 3.23 2.83 3.54 o -12 8 2 0.30 3.54 4.96 o -10 8 2 121.42 183.28 33.28 o -8 8 2 30.52 45.72 5.01 o -6 8 2 74.60 89.23 8.50 o -4 8 2 36.46 15.31 3.40 o -2 8 2 0.11 0.71 1.00 o 0 8 2 7.31 2.12 1.42 o 2 8 2 121.73 66.73 92.77 o 4 8 2 1.37 1.06 1.34 o 6 8 2 139.34 104.14 105.52 o 8 8 2 23.91 24.94 12.04 o -3 9 2 0.22 -4.25 2.83 o -1 9 2 1.97 1.42 2.83 o 1 9 2 3.76 1.42 1.42 o -23 1 3 2.82 0.00 4.25 o -21 1 3 16.72 20.23 4.01 o -19 1 3 545.13 554.94 40.89 o -17 1 3 48.35 40.02 6.20 o -15 1 3 206.41 194.92 16.77 o -13 1 3 1.47 6.09 1.00 o -11 1 3 417.31 487.00 36.00 o -9 1 3 88.26 97.43 8.67 o -7 1 3 912.49 874.25 75.64 o -5 1 3 12119.42 12283.70 860.06 o -3 1 3 15123.90 15185.62 1005.62 o -1 1 3 4712.87 3737.47 821.88 o 1 1 3 154.15 124.10 17.19 o 3 1 3 5414.57 5947.46 373.30 o 5 1 3 1629.51 1788.76 83.13 o 7 1 3 38.55 52.09 4.01 o 9 1 3 0.86 0.35 0.71 o 11 1 3 231.32 226.76 8.01 o 13 1 3 299.31 303.27 9.48 o 15 1 3 3.21 4.96 2.00 o 17 1 3 77.71 80.18 6.01 o -22 2 3 0.42 2.83 3.00 o -20 2 3 24.27 23.46 4.25 o -18 2 3 228.31 223.72 12.04 o -16 2 3 48.94 51.68 3.28 o -14 2 3 29.97 35.65 7.36 o -12 2 3 393.45 396.21 25.53 o -10 2 3 418.80 391.55 21.17 o -8 2 3 70.28 69.73 6.34 o -6 2 3 42.74 33.69 2.04 o -4 2 3 3013.50 2833.15 202.10 o -2 2 3 4169.17 3312.33 979.82 o 0 2 3 914.56 1044.68 146.68 o 2 2 3 31.98 27.58 4.25 o 4 2 3 1.06 4.25 1.00 o 6 2 3 31.46 23.80 1.81 o 8 2 3 95.56 97.17 6.21 o 10 2 3 175.89 148.83 14.05 o 12 2 3 206.33 177.62 12.15 o 14 2 3 105.33 96.84 8.47 o 16 2 3 26.02 28.66 3.27 o 18 2 3 11.19 14.16 5.67 o -23 3 3 9.68 17.73 4.01 o -21 3 3 104.38 95.74 7.01 o -19 3 3 0.02 1.13 4.96 o -17 3 3 47.23 46.13 5.01 o -15 3 3 142.90 150.46 10.76 o -13 3 3 207.56 217.43 12.47 o -11 3 3 26.49 17.35 5.11 o -9 3 3 188.09 217.90 15.33 o -7 3 3 713.78 776.45 34.55 o -5 3 3 1716.02 1746.66 187.67 o -3 3 3 3703.13 3404.83 1308.35 o -1 3 3 2313.13 2803.89 494.79 o 1 3 3 4126.36 2238.42 1159.56 o 3 3 3 5866.10 6358.23 435.36 o 5 3 3 1389.44 1431.40 169.96 o 7 3 3 575.47 597.49 65.86 o 9 3 3 3544.65 3682.84 468.11 o 11 3 3 2995.26 2927.37 408.62 o 13 3 3 31.91 35.68 4.42 o 15 3 3 32.77 41.07 7.08 o 17 3 3 122.08 147.76 14.87 o -22 4 3 3.85 4.96 3.00 o -20 4 3 6.44 4.25 3.00 o -18 4 3 221.71 218.49 19.12 o -16 4 3 287.36 292.69 10.02 o -14 4 3 12.30 16.68 2.06 o -12 4 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