#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/33/2203355.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_2203355_Fobs loop_ _publ_author_name 'Wu, Hai-Qiang' 'Zhou, Jin-Lin' 'Huang, Zhi-Shu' 'Gu, Lian-Quan' 'Ng, Seik Weng' _publ_section_title ; 3-[2-(N,N-Diethylamino)glyoxyloyl]-1H-indol-4-yl acetate monohydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o337 _journal_page_last o338 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.703 _cell_angle_gamma 90.000 _cell_length_a 12.6464 _cell_length_b 10.5182 _cell_length_c 12.9037 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7820 _[local]_cod_data_source_file wk6010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 157.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x-1/2, y-1/2, -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 4 0 0 32.75 30.22 1.00 o 6 0 0 2313.07 2749.54 30.34 o 8 0 0 317.39 310.54 4.99 o 10 0 0 15.43 16.11 1.38 o 12 0 0 51.02 48.67 2.17 o 14 0 0 0.08 -1.10 1.10 o 1 1 0 1210.40 1223.99 7.91 o 2 1 0 1807.25 1758.07 12.53 o 3 1 0 24885.32 23868.95 257.45 o 4 1 0 1.63 8.72 0.37 o 5 1 0 443.32 459.58 3.33 o 6 1 0 991.82 982.50 6.61 o 7 1 0 90.69 93.72 1.18 o 8 1 0 5.09 8.96 0.63 o 9 1 0 7.78 17.01 0.92 o 10 1 0 0.20 -0.07 0.54 o 11 1 0 0.01 -0.61 0.61 o 12 1 0 5.89 7.86 0.90 o 13 1 0 127.53 131.78 2.64 o 14 1 0 14.31 15.58 1.27 o 15 1 0 16.01 15.75 1.39 o 0 2 0 10914.07 10403.09 114.12 o 1 2 0 1565.48 1536.85 10.25 o 2 2 0 580.88 541.44 3.18 o 3 2 0 1150.55 1168.45 6.89 o 4 2 0 393.29 421.40 5.09 o 5 2 0 331.44 395.94 7.98 o 6 2 0 131.61 131.55 1.39 o 7 2 0 273.79 283.89 2.65 o 8 2 0 76.70 73.75 1.15 o 9 2 0 6.68 3.42 0.57 o 10 2 0 28.60 23.64 1.12 o 11 2 0 19.40 18.61 1.10 o 12 2 0 23.90 21.98 1.20 o 13 2 0 71.30 68.37 3.33 o 14 2 0 1.44 0.85 0.92 o 15 2 0 0.61 -0.29 0.95 o 1 3 0 2830.49 2792.31 21.94 o 2 3 0 1204.63 1154.33 9.97 o 3 3 0 317.21 378.32 2.40 o 4 3 0 824.61 803.06 4.69 o 5 3 0 333.81 354.06 2.82 o 6 3 0 3.20 2.22 0.74 o 7 3 0 2.35 1.10 0.36 o 8 3 0 82.59 89.27 1.31 o 9 3 0 108.44 113.41 2.05 o 10 3 0 20.96 21.88 1.55 o 11 3 0 3.15 2.67 0.92 o 12 3 0 100.96 109.39 3.40 o 13 3 0 0.24 -0.59 0.82 o 14 3 0 59.94 62.95 2.03 o 15 3 0 7.70 7.92 1.20 o 0 4 0 4731.06 4527.50 48.74 o 1 4 0 3821.60 4025.87 25.05 o 2 4 0 1124.28 1222.41 9.26 o 3 4 0 306.25 297.94 2.92 o 4 4 0 106.88 113.11 1.04 o 5 4 0 819.37 821.18 4.90 o 6 4 0 18.75 19.89 0.68 o 7 4 0 651.26 672.05 8.82 o 8 4 0 493.18 522.83 5.05 o 9 4 0 73.74 77.55 1.74 o 10 4 0 105.20 103.01 2.12 o 11 4 0 2.86 3.52 0.79 o 12 4 0 97.22 94.81 2.24 o 13 4 0 11.70 9.07 1.29 o 14 4 0 1.73 -0.57 1.18 o 15 4 0 1.31 0.58 1.00 o 1 5 0 1159.07 1289.65 21.50 o 2 5 0 34.97 22.80 0.57 o 3 5 0 1621.36 1668.78 10.85 o 4 5 0 68.68 65.52 1.74 o 5 5 0 90.19 97.21 1.43 o 6 5 0 100.29 105.63 1.46 o 7 5 0 65.94 62.02 1.19 o 8 5 0 0.44 0.22 0.49 o 9 5 0 178.04 176.23 2.78 o 10 5 0 26.61 25.40 1.23 o 11 5 0 16.67 14.76 1.16 o 12 5 0 139.25 140.47 2.79 o 13 5 0 0.04 0.59 0.88 o 14 5 0 3.61 3.99 1.05 o 0 6 0 5.09 7.19 0.70 o 1 6 0 67.07 80.64 1.27 o 2 6 0 301.47 258.83 2.25 o 3 6 0 239.08 248.74 2.17 o 4 6 0 418.58 428.93 11.47 o 5 6 0 16.16 9.88 1.04 o 6 6 0 226.90 215.39 2.94 o 7 6 0 9.49 12.54 0.73 o 8 6 0 8.78 8.08 0.95 o 9 6 0 25.98 23.50 1.26 o 10 6 0 72.36 71.26 1.90 o 11 6 0 69.73 69.98 1.97 o 12 6 0 85.96 97.49 2.38 o 13 6 0 4.02 3.01 1.06 o 14 6 0 2.53 2.40 2.51 o 1 7 0 110.87 114.38 1.42 o 2 7 0 55.61 66.34 1.55 o 3 7 0 36.71 34.37 1.22 o 4 7 0 131.19 113.63 3.04 o 5 7 0 0.01 0.24 0.56 o 6 7 0 0.15 0.09 0.64 o 7 7 0 95.08 96.75 3.37 o 8 7 0 292.35 281.81 3.86 o 9 7 0 460.97 483.51 5.63 o 10 7 0 32.68 39.80 1.64 o 11 7 0 41.33 42.94 1.99 o 12 7 0 32.94 34.36 1.66 o 13 7 0 0.37 -0.95 0.97 o 0 8 0 60.70 51.56 2.01 o 1 8 0 45.54 46.06 1.07 o 2 8 0 8.69 5.86 0.79 o 3 8 0 0.28 -0.60 0.63 o 4 8 0 280.07 274.28 6.40 o 5 8 0 108.35 112.23 2.19 o 6 8 0 134.02 114.21 2.30 o 7 8 0 19.08 16.94 1.21 o 8 8 0 75.52 82.22 2.10 o 9 8 0 6.42 3.97 0.99 o 10 8 0 19.37 18.83 1.44 o 11 8 0 49.93 52.87 1.96 o 12 8 0 50.23 52.40 3.56 o 1 9 0 29.74 29.90 1.36 o 2 9 0 11.17 13.95 0.79 o 3 9 0 23.48 20.51 1.83 o 4 9 0 37.27 32.44 1.43 o 5 9 0 296.43 316.34 9.02 o 6 9 0 38.32 38.90 1.57 o 7 9 0 76.67 86.86 2.19 o 8 9 0 9.48 12.69 2.27 o 9 9 0 2.91 3.03 0.97 o 10 9 0 2.21 0.49 1.48 o 11 9 0 36.92 38.12 2.16 o 0 10 0 6.39 3.44 1.27 o 1 10 0 0.74 0.09 0.72 o 2 10 0 30.92 30.65 1.46 o 3 10 0 153.98 160.92 2.91 o 4 10 0 13.04 12.59 1.18 o 5 10 0 47.69 53.66 3.46 o 6 10 0 23.06 28.88 1.52 o 7 10 0 9.58 11.89 1.23 o 8 10 0 0.01 -0.73 1.46 o 9 10 0 62.95 63.73 2.15 o 10 10 0 3.63 2.44 1.14 o 1 11 0 0.53 2.83 2.43 o 2 11 0 2.30 0.99 1.10 o 3 11 0 22.68 20.24 1.38 o 4 11 0 0.39 -0.11 0.83 o 5 11 0 10.81 8.82 1.18 o 6 11 0 16.16 15.36 1.41 o 7 11 0 1.04 -0.14 0.89 o 8 11 0 6.17 6.39 1.20 o 9 11 0 16.60 17.83 1.51 o 0 12 0 5.36 8.71 1.72 o 1 12 0 1.47 1.31 1.00 o 2 12 0 1.14 1.12 0.93 o 3 12 0 7.04 10.72 1.27 o 4 12 0 4.84 4.83 1.13 o 5 12 0 3.28 3.68 1.08 o 6 12 0 3.54 2.24 1.12 o 7 12 0 2.56 3.33 1.22 o 1 13 0 26.00 34.64 1.88 o 2 13 0 4.68 3.79 1.25 o 3 13 0 25.97 34.75 1.86 o 4 13 0 10.22 12.59 1.51 o -16 0 1 0.25 -0.74 1.53 o -14 0 1 34.24 33.82 2.20 o -12 0 1 113.92 121.49 3.39 o -10 0 1 0.01 -0.55 0.79 o -8 0 1 184.78 235.40 4.08 o -6 0 1 5488.74 5784.64 62.11 o 4 0 1 1406.32 1450.74 16.30 o 6 0 1 539.08 589.54 7.66 o 8 0 1 24.69 27.57 1.36 o 10 0 1 5.70 5.37 0.93 o 12 0 1 112.72 113.33 3.37 o 14 0 1 2.15 1.19 1.07 o -16 1 1 0.97 0.51 1.17 o -15 1 1 0.88 0.40 0.93 o -14 1 1 11.60 10.68 1.13 o -13 1 1 2.41 2.51 0.87 o -12 1 1 5.51 5.67 0.90 o -11 1 1 99.54 93.42 1.99 o -10 1 1 379.05 364.90 4.23 o -9 1 1 117.70 111.04 1.48 o -8 1 1 6.05 3.98 0.50 o -7 1 1 2375.19 2336.00 14.87 o -6 1 1 1841.23 1927.93 12.31 o -5 1 1 553.08 560.71 5.51 o -4 1 1 3859.55 4060.44 25.06 o -3 1 1 1458.20 1536.78 9.71 o -2 1 1 151.03 138.85 1.15 o -1 1 1 4376.81 4296.42 34.67 o 0 1 1 3075.37 2936.44 14.92 o 1 1 1 1240.01 1175.71 6.53 o 2 1 1 1706.25 1520.73 10.48 o 3 1 1 106.46 92.53 0.94 o 4 1 1 526.12 511.61 3.09 o 5 1 1 1030.65 1013.23 5.81 o 6 1 1 87.06 87.84 1.03 o 7 1 1 424.41 422.72 5.80 o 8 1 1 61.83 67.10 3.61 o 9 1 1 22.34 19.41 0.99 o 10 1 1 0.20 -0.49 0.49 o 11 1 1 214.53 191.96 2.46 o 12 1 1 0.25 -0.33 0.68 o 13 1 1 0.10 0.40 0.90 o 14 1 1 23.42 24.57 1.46 o 15 1 1 15.00 13.00 1.37 o -15 2 1 1.91 1.54 0.96 o -14 2 1 9.32 9.51 1.13 o -13 2 1 66.68 62.86 1.89 o -12 2 1 2.70 2.43 0.80 o -11 2 1 67.94 68.06 1.72 o -10 2 1 31.06 33.00 1.20 o -9 2 1 78.41 71.11 1.20 o -8 2 1 642.56 660.71 11.30 o -7 2 1 1619.86 1704.65 11.12 o -6 2 1 365.86 427.49 5.84 o -5 2 1 60.51 67.76 0.91 o -4 2 1 135.18 143.54 1.36 o -3 2 1 4.91 2.70 0.52 o -2 2 1 587.11 567.64 3.85 o -1 2 1 2431.26 2416.30 15.07 o 0 2 1 177.67 154.82 1.07 o 1 2 1 1077.47 1101.74 7.10 o 2 2 1 2073.46 1934.51 14.90 o 3 2 1 495.48 541.91 3.23 o 4 2 1 127.29 128.09 1.58 o 5 2 1 483.05 423.74 2.72 o 6 2 1 110.53 125.16 1.33 o 7 2 1 49.72 36.30 0.74 o 8 2 1 114.29 99.48 1.28 o 9 2 1 13.25 10.77 1.75 o 10 2 1 15.30 14.18 1.13 o 11 2 1 76.77 78.80 2.15 o 12 2 1 3.82 1.54 0.76 o 13 2 1 7.85 6.90 0.96 o 14 2 1 0.01 -0.73 0.88 o 15 2 1 17.67 17.74 1.45 o -15 3 1 19.29 16.87 1.43 o -14 3 1 0.71 -0.04 1.28 o -13 3 1 13.48 12.26 1.16 o -12 3 1 50.20 46.83 1.61 o -11 3 1 62.68 63.47 1.71 o -10 3 1 39.53 36.40 1.24 o -9 3 1 184.71 179.46 2.04 o -8 3 1 22.19 22.21 0.74 o -7 3 1 43.45 51.61 0.95 o -6 3 1 16.97 17.68 0.60 o -5 3 1 152.63 149.73 1.54 o -4 3 1 0.07 0.20 0.31 o -3 3 1 254.68 234.26 2.13 o -2 3 1 2248.54 2371.53 14.85 o -1 3 1 6781.47 7001.51 53.53 o 0 3 1 1614.83 1604.46 8.80 o 1 3 1 891.59 860.76 5.69 o 2 3 1 1060.66 1049.59 7.78 o 3 3 1 0.02 0.86 0.46 o 4 3 1 943.15 950.35 5.47 o 5 3 1 99.38 91.07 0.94 o 6 3 1 527.96 468.67 3.07 o 7 3 1 8.53 10.17 0.55 o 8 3 1 332.30 329.89 4.75 o 9 3 1 0.49 0.24 0.57 o 10 3 1 7.03 6.88 0.79 o 11 3 1 258.12 247.33 6.47 o 12 3 1 48.22 48.60 1.69 o 13 3 1 11.54 12.85 1.17 o 14 3 1 6.46 7.48 2.27 o 15 3 1 5.20 2.82 1.09 o -15 4 1 1.10 -0.83 1.19 o -14 4 1 1.21 1.46 0.97 o -13 4 1 3.62 3.40 0.94 o -12 4 1 10.86 9.64 1.03 o -11 4 1 0.76 0.36 0.74 o -10 4 1 29.15 28.09 1.28 o -9 4 1 17.44 15.71 0.76 o -8 4 1 5.89 5.99 0.54 o -7 4 1 515.05 531.42 4.19 o -6 4 1 362.18 351.34 2.99 o -5 4 1 358.03 364.32 3.01 o -4 4 1 537.86 617.75 4.50 o -3 4 1 3312.42 3307.39 20.62 o -2 4 1 143.57 166.99 1.63 o -1 4 1 1461.37 1636.36 12.45 o 0 4 1 801.14 805.80 5.45 o 1 4 1 448.84 419.40 3.09 o 2 4 1 42.74 53.58 1.28 o 3 4 1 2419.90 2637.88 19.89 o 4 4 1 1203.19 1337.58 8.81 o 5 4 1 22.43 29.81 1.02 o 6 4 1 391.59 390.96 2.72 o 7 4 1 198.38 223.30 2.24 o 8 4 1 1.43 0.25 0.61 o 9 4 1 2.93 4.23 0.73 o 10 4 1 206.06 207.04 3.14 o 11 4 1 16.19 16.27 1.16 o 12 4 1 3.47 2.97 1.50 o 13 4 1 2.53 1.19 0.92 o 14 4 1 7.82 4.95 1.10 o 15 4 1 0.13 -0.39 0.96 o -14 5 1 23.96 23.45 1.51 o -13 5 1 0.00 0.58 0.85 o -12 5 1 10.57 10.23 1.10 o -11 5 1 2.36 0.72 0.90 o -10 5 1 53.18 52.47 1.53 o -9 5 1 86.99 83.69 2.00 o -8 5 1 116.26 122.23 1.71 o -7 5 1 755.67 764.16 7.09 o -6 5 1 42.01 46.36 1.20 o -5 5 1 41.56 46.41 0.95 o -4 5 1 36.84 29.40 0.77 o -3 5 1 393.56 386.55 3.16 o -2 5 1 717.58 710.78 9.97 o -1 5 1 1131.08 1270.06 8.43 o 0 5 1 2180.99 2280.63 15.57 o 1 5 1 1267.73 1360.09 9.68 o 2 5 1 35.41 30.12 0.65 o 3 5 1 8.25 20.25 0.58 o 4 5 1 21.71 23.28 0.64 o 5 5 1 0.87 0.27 0.32 o 6 5 1 10.07 10.16 0.55 o 7 5 1 85.53 93.26 1.85 o 8 5 1 281.62 285.62 3.65 o 9 5 1 64.35 61.24 2.58 o 10 5 1 31.23 32.19 2.85 o 11 5 1 1.11 1.39 0.83 o 12 5 1 3.42 2.88 0.94 o 13 5 1 1.08 -0.44 0.89 o 14 5 1 15.19 13.96 1.32 o -14 6 1 4.94 2.79 1.12 o -13 6 1 4.39 4.22 1.06 o -12 6 1 0.80 0.30 0.91 o -11 6 1 3.66 2.24 0.88 o -10 6 1 161.20 151.14 2.73 o -9 6 1 7.28 5.29 0.69 o -8 6 1 118.29 122.54 1.78 o -7 6 1 359.14 363.82 4.78 o -6 6 1 566.39 571.96 4.62 o -5 6 1 3.59 3.99 0.50 o -4 6 1 2.33 6.96 0.53 o -3 6 1 22.09 25.74 1.00 o -2 6 1 434.82 411.93 3.19 o -1 6 1 12.09 11.78 0.45 o 0 6 1 35.53 32.60 0.80 o 1 6 1 3.06 1.51 0.53 o 2 6 1 26.26 30.62 0.71 o 3 6 1 328.02 352.44 2.91 o 4 6 1 37.87 33.44 1.10 o 5 6 1 12.08 13.08 1.29 o 6 6 1 519.09 547.36 7.14 o 7 6 1 5.54 5.44 0.74 o 8 6 1 19.96 23.11 1.20 o 9 6 1 11.55 11.63 1.05 o 10 6 1 3.14 3.53 0.90 o 11 6 1 16.95 18.50 1.32 o 12 6 1 92.47 95.32 2.41 o 13 6 1 0.87 -0.47 0.95 o 14 6 1 0.82 -1.03 1.03 o -13 7 1 73.37 74.22 2.30 o -12 7 1 34.38 38.17 1.74 o -11 7 1 43.99 48.73 2.55 o -10 7 1 44.52 44.25 1.66 o -9 7 1 2.48 3.57 0.85 o -8 7 1 42.94 44.81 1.23 o -7 7 1 78.10 82.33 1.52 o -6 7 1 16.46 15.50 0.82 o -5 7 1 3.27 3.20 0.68 o -4 7 1 0.00 -0.58 0.58 o -3 7 1 80.75 89.71 1.75 o -2 7 1 365.34 353.69 5.66 o -1 7 1 187.58 167.77 3.69 o 0 7 1 145.20 145.84 1.71 o 1 7 1 101.99 97.89 1.34 o 2 7 1 9.24 7.16 0.52 o 3 7 1 433.36 448.23 7.58 o 4 7 1 17.88 14.61 0.98 o 5 7 1 308.17 315.40 3.84 o 6 7 1 86.88 85.84 1.91 o 7 7 1 133.39 122.24 2.32 o 8 7 1 33.79 33.49 1.38 o 9 7 1 8.94 9.18 1.07 o 10 7 1 82.98 81.38 2.18 o 11 7 1 34.80 31.75 1.59 o 12 7 1 5.78 5.67 1.14 o 13 7 1 1.36 1.35 1.09 o -12 8 1 18.01 21.01 1.59 o -11 8 1 0.33 -1.50 1.50 o -10 8 1 28.72 27.44 1.97 o -9 8 1 25.92 30.91 1.51 o -8 8 1 171.10 167.89 5.73 o -7 8 1 0.10 0.15 0.70 o -6 8 1 10.58 10.04 0.99 o -5 8 1 3.66 2.59 0.71 o -4 8 1 167.72 165.11 2.64 o -3 8 1 157.36 145.33 3.21 o -2 8 1 32.10 31.17 0.96 o -1 8 1 1.43 1.51 0.50 o 0 8 1 0.93 -0.06 0.41 o 1 8 1 36.02 46.98 2.28 o 2 8 1 136.30 131.60 2.30 o 3 8 1 0.13 0.60 0.64 o 4 8 1 52.18 41.78 1.45 o 5 8 1 128.82 110.03 2.20 o 6 8 1 37.47 33.97 1.39 o 7 8 1 1.53 1.07 0.82 o 8 8 1 218.00 202.34 3.29 o 9 8 1 1.84 1.18 0.91 o 10 8 1 20.46 20.20 1.43 o 11 8 1 0.03 -0.97 1.04 o 12 8 1 5.79 6.82 1.15 o -11 9 1 9.83 12.32 1.39 o -10 9 1 16.00 18.03 1.44 o -9 9 1 106.01 109.73 2.56 o -8 9 1 1.58 0.89 1.07 o -7 9 1 3.33 5.39 0.96 o -6 9 1 2.54 2.93 0.99 o -5 9 1 6.34 5.92 1.40 o -4 9 1 60.63 51.85 1.63 o -3 9 1 54.29 46.74 1.44 o -2 9 1 66.38 56.62 1.27 o -1 9 1 3.29 4.09 0.77 o 0 9 1 2.75 2.72 0.75 o 1 9 1 171.52 174.52 2.85 o 2 9 1 484.18 463.96 5.29 o 3 9 1 139.44 141.20 2.61 o 4 9 1 2.66 3.93 0.86 o 5 9 1 21.60 18.89 1.28 o 6 9 1 28.65 20.26 1.32 o 7 9 1 92.89 91.35 2.29 o 8 9 1 18.53 19.68 1.38 o 9 9 1 91.26 103.32 2.52 o 10 9 1 7.15 6.37 1.10 o 11 9 1 1.73 0.97 1.10 o -10 10 1 4.88 3.51 1.28 o -9 10 1 0.62 0.90 1.25 o -8 10 1 0.38 -0.84 0.84 o -7 10 1 68.38 74.41 2.14 o -6 10 1 4.95 4.44 0.98 o -5 10 1 50.51 49.06 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