#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229818.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_2229818_Fobs loop_ _publ_author_name 'Deng, Qiang' _publ_section_title ; 2-Oxoindolin-3-yl acetate ; _journal_coeditor_code RZ2559 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o897 _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 106.347 _cell_angle_gamma 90.000 _cell_length_a 10.6168 _cell_length_b 12.2557 _cell_length_c 7.4453 _exptl_crystal_F_000 418.00 _reflns_d_resolution_high 0.8371 _[local]_cod_data_source_file rz2559Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.90 _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 2 0 0 2394.77 2342.72 23.10 o 3 0 0 443.76 461.70 4.87 o 4 0 0 2023.92 2037.97 33.81 o 5 0 0 1050.64 1026.65 18.14 o 6 0 0 76.25 70.74 5.55 o 7 0 0 400.73 396.42 5.92 o 8 0 0 6.28 10.31 2.22 o 9 0 0 28.34 26.89 3.13 o 10 0 0 148.95 156.24 6.92 o 11 0 0 0.04 0.65 1.96 o 12 0 0 25.95 29.89 4.31 o 1 1 0 1430.91 1402.32 8.89 o 2 1 0 584.86 565.39 5.40 o 3 1 0 55.83 51.99 0.97 o 4 1 0 964.53 976.30 9.29 o 5 1 0 108.08 125.03 1.89 o 6 1 0 134.71 151.18 3.21 o 7 1 0 8.23 8.70 0.79 o 8 1 0 45.88 42.17 1.88 o 9 1 0 157.78 161.90 4.75 o 10 1 0 20.70 19.02 2.48 o 11 1 0 0.02 -0.25 1.70 o 12 1 0 1.30 0.70 1.61 o 0 2 0 5463.90 5014.28 38.08 o 1 2 0 1269.73 1131.92 6.47 o 2 2 0 966.23 978.28 7.01 o 3 2 0 267.15 270.14 2.45 o 4 2 0 271.36 287.20 2.75 o 5 2 0 0.62 0.22 0.37 o 6 2 0 448.07 491.37 4.50 o 7 2 0 5.65 5.47 0.93 o 8 2 0 150.81 157.52 3.39 o 9 2 0 11.23 11.47 1.75 o 10 2 0 9.40 8.12 1.75 o 11 2 0 16.88 16.46 2.26 o 12 2 0 22.40 17.80 2.49 o 1 3 0 516.19 481.03 3.50 o 2 3 0 79.94 76.15 1.51 o 3 3 0 425.90 383.25 3.21 o 4 3 0 60.79 70.11 1.27 o 5 3 0 10.87 14.16 1.17 o 6 3 0 322.02 323.40 8.39 o 7 3 0 91.93 79.14 2.51 o 8 3 0 86.84 87.59 2.66 o 9 3 0 20.16 17.98 1.61 o 10 3 0 8.04 7.38 1.71 o 11 3 0 43.96 51.21 5.94 o 0 4 0 1082.44 1022.29 9.23 o 1 4 0 268.27 263.81 2.56 o 2 4 0 9.04 10.49 0.59 o 3 4 0 914.04 939.81 6.37 o 4 4 0 224.18 236.50 2.61 o 5 4 0 32.24 45.51 1.32 o 6 4 0 34.66 30.63 1.53 o 7 4 0 0.01 -0.51 0.69 o 8 4 0 0.96 0.04 0.82 o 9 4 0 38.85 37.85 4.12 o 10 4 0 128.14 127.45 4.61 o 11 4 0 2.86 2.74 1.83 o 1 5 0 2.51 4.41 0.61 o 2 5 0 198.06 219.93 2.55 o 3 5 0 171.46 175.75 2.29 o 4 5 0 308.35 319.78 3.29 o 5 5 0 46.34 45.05 1.74 o 6 5 0 15.10 19.16 1.80 o 7 5 0 4.44 4.08 0.99 o 8 5 0 14.66 14.05 2.02 o 9 5 0 62.95 62.32 3.74 o 10 5 0 0.40 -0.90 1.03 o 11 5 0 28.78 26.27 2.72 o 0 6 0 1909.37 1938.07 27.87 o 1 6 0 7.88 6.12 0.64 o 2 6 0 29.48 34.72 1.16 o 3 6 0 2.16 2.18 0.53 o 4 6 0 25.35 22.91 1.02 o 5 6 0 45.65 46.96 1.87 o 6 6 0 32.07 30.83 2.15 o 7 6 0 214.07 204.81 4.11 o 8 6 0 141.32 145.76 3.65 o 9 6 0 3.29 2.25 1.10 o 10 6 0 2.27 1.61 1.22 o 11 6 0 2.89 3.61 1.69 o 1 7 0 159.56 163.51 2.86 o 2 7 0 922.14 954.99 7.27 o 3 7 0 601.70 593.83 6.13 o 4 7 0 123.23 118.13 2.79 o 5 7 0 54.80 48.79 2.01 o 6 7 0 103.39 98.30 2.81 o 7 7 0 60.28 55.82 3.00 o 8 7 0 17.24 18.81 2.21 o 9 7 0 3.04 1.64 1.13 o 10 7 0 5.21 4.95 1.42 o 0 8 0 12.26 19.39 2.28 o 1 8 0 468.36 446.67 4.66 o 2 8 0 236.34 223.93 3.20 o 3 8 0 107.57 120.08 2.37 o 4 8 0 250.50 244.34 4.26 o 5 8 0 57.50 60.78 3.00 o 6 8 0 259.57 251.75 4.70 o 7 8 0 54.14 54.33 2.42 o 8 8 0 9.64 9.86 1.47 o 9 8 0 11.16 11.10 1.59 o 10 8 0 28.72 37.27 5.94 o 1 9 0 6.42 6.30 0.85 o 2 9 0 234.05 229.11 3.43 o 3 9 0 31.30 38.04 1.88 o 4 9 0 26.38 24.42 2.06 o 5 9 0 201.78 193.44 7.41 o 6 9 0 277.56 278.01 11.55 o 7 9 0 4.11 3.94 1.23 o 8 9 0 3.23 3.34 1.69 o 9 9 0 5.14 4.71 1.84 o 0 10 0 221.54 239.01 5.17 o 1 10 0 27.54 21.37 1.33 o 2 10 0 162.11 153.09 3.26 o 3 10 0 108.79 106.74 3.03 o 4 10 0 9.56 8.94 1.37 o 5 10 0 91.11 87.13 2.93 o 6 10 0 0.26 -0.30 0.98 o 7 10 0 3.01 2.45 1.65 o 8 10 0 3.95 3.34 1.80 o 1 11 0 87.37 88.48 2.46 o 2 11 0 150.28 150.79 3.71 o 3 11 0 17.44 13.60 2.68 o 4 11 0 0.25 0.58 1.04 o 5 11 0 2.08 2.87 1.47 o 6 11 0 2.57 0.03 2.81 o 7 11 0 0.16 1.37 2.28 o 8 11 0 9.52 14.08 2.49 o 0 12 0 216.83 218.48 5.58 o 1 12 0 0.25 -0.71 0.87 o 2 12 0 71.29 73.04 2.82 o 3 12 0 2.85 1.34 1.10 o 4 12 0 12.29 14.29 2.19 o 5 12 0 43.67 32.48 2.91 o 6 12 0 1.11 1.81 1.63 o 1 13 0 5.21 3.82 1.27 o 2 13 0 4.70 4.57 1.75 o 3 13 0 2.24 -0.85 1.38 o 4 13 0 10.81 11.25 2.16 o 5 13 0 57.35 70.41 4.01 o 0 14 0 1.59 2.87 2.61 o 1 14 0 84.08 88.89 4.24 o 2 14 0 4.58 7.26 1.98 o 3 14 0 23.35 23.78 2.76 o -12 1 1 61.19 55.62 3.60 o -11 1 1 2.16 5.54 1.75 o -10 1 1 18.61 15.15 1.98 o -9 1 1 26.28 24.42 5.94 o -8 1 1 154.53 157.72 3.27 o -7 1 1 534.44 510.76 5.83 o -6 1 1 0.51 0.87 0.43 o -5 1 1 4.46 3.49 0.44 o -4 1 1 2244.75 2236.22 14.01 o -3 1 1 10.69 18.31 0.85 o -2 1 1 17.99 15.04 0.76 o -1 1 1 4836.60 4474.86 48.85 o 0 1 1 227.11 231.04 2.40 o 1 1 1 795.99 767.78 5.58 o 2 1 1 14136.35 12879.18 77.54 o 3 1 1 2543.53 2525.30 16.12 o 4 1 1 1709.21 1768.19 10.70 o 5 1 1 0.14 0.31 0.43 o 6 1 1 66.25 68.68 1.68 o 7 1 1 355.43 340.16 4.08 o 8 1 1 74.30 71.15 2.38 o 9 1 1 7.61 9.53 1.66 o 10 1 1 56.83 57.01 3.14 o 11 1 1 29.66 28.94 3.20 o -12 2 1 0.58 -1.19 1.43 o -11 2 1 6.43 6.60 3.13 o -10 2 1 55.32 52.42 3.18 o -9 2 1 0.03 1.44 1.11 o -8 2 1 208.86 213.76 3.89 o -7 2 1 469.48 473.67 7.29 o -6 2 1 20.21 16.67 0.90 o -5 2 1 57.88 49.64 1.89 o -4 2 1 854.78 862.32 7.10 o -3 2 1 2299.23 2305.95 14.97 o -2 2 1 577.49 519.27 4.84 o -1 2 1 8550.84 7922.17 46.59 o 0 2 1 763.92 704.43 5.25 o 1 2 1 4261.13 4151.69 24.92 o 2 2 1 6026.49 6021.42 35.79 o 3 2 1 1689.80 1646.22 9.81 o 4 2 1 26.90 30.36 1.43 o 5 2 1 707.71 786.08 6.11 o 6 2 1 20.47 26.84 1.17 o 7 2 1 51.18 51.69 2.01 o 8 2 1 37.27 38.39 1.85 o 9 2 1 122.29 109.08 3.13 o 10 2 1 6.26 5.99 1.71 o 11 2 1 7.10 7.90 1.84 o -12 3 1 0.36 0.85 1.57 o -11 3 1 87.57 84.85 4.06 o -10 3 1 7.11 7.76 1.69 o -9 3 1 10.46 13.30 1.43 o -8 3 1 1.10 1.52 0.90 o -7 3 1 18.05 21.55 1.46 o -6 3 1 17.57 19.60 1.53 o -5 3 1 196.30 193.00 3.11 o -4 3 1 464.79 482.21 5.00 o -3 3 1 473.57 475.19 4.64 o -2 3 1 1142.65 1165.48 7.10 o -1 3 1 1091.20 948.57 5.93 o 0 3 1 1452.75 1390.19 9.33 o 1 3 1 60.76 41.45 0.88 o 2 3 1 1382.96 1447.09 8.69 o 3 3 1 17.35 14.97 0.71 o 4 3 1 228.10 202.85 2.55 o 5 3 1 749.94 755.21 6.04 o 6 3 1 121.44 119.23 2.21 o 7 3 1 169.50 171.21 3.73 o 8 3 1 55.32 50.59 2.18 o 9 3 1 2.35 4.44 1.14 o 10 3 1 42.70 38.87 2.81 o 11 3 1 0.10 -0.35 1.34 o -12 4 1 0.32 -1.57 1.57 o -11 4 1 12.98 16.72 2.31 o -10 4 1 0.70 2.82 1.52 o -9 4 1 184.40 179.99 3.99 o -8 4 1 67.00 66.37 2.40 o -7 4 1 174.83 183.27 3.61 o -6 4 1 260.31 257.73 4.07 o -5 4 1 32.74 32.70 1.45 o -4 4 1 90.88 132.70 2.54 o -3 4 1 5.26 4.32 0.45 o -2 4 1 13.18 13.44 0.83 o -1 4 1 390.50 432.10 3.54 o 0 4 1 37.03 30.24 1.11 o 1 4 1 29.32 34.07 1.03 o 2 4 1 248.75 265.84 2.73 o 3 4 1 952.43 934.73 6.58 o 4 4 1 864.22 905.75 7.88 o 5 4 1 8.78 10.69 1.34 o 6 4 1 44.34 47.35 1.83 o 7 4 1 55.31 56.21 2.15 o 8 4 1 11.32 12.50 1.39 o 9 4 1 155.81 157.15 4.77 o 10 4 1 30.71 30.61 2.09 o 11 4 1 0.05 -0.52 2.09 o -11 5 1 22.57 22.44 2.58 o -10 5 1 0.53 1.78 1.15 o -9 5 1 39.13 38.61 4.19 o -8 5 1 1.43 1.96 0.99 o -7 5 1 220.25 231.65 5.21 o -6 5 1 286.96 281.81 4.44 o -5 5 1 174.65 176.41 3.26 o -4 5 1 125.95 143.10 1.95 o -3 5 1 55.64 52.05 1.24 o -2 5 1 0.00 0.04 0.43 o -1 5 1 1113.59 1102.78 7.34 o 0 5 1 106.21 96.02 1.68 o 1 5 1 22.57 16.74 0.84 o 2 5 1 63.78 70.07 1.73 o 3 5 1 320.63 323.45 3.40 o 4 5 1 361.14 369.72 3.84 o 5 5 1 0.33 0.69 0.49 o 6 5 1 114.31 110.87 2.80 o 7 5 1 0.10 -0.34 0.77 o 8 5 1 30.64 28.74 1.85 o 9 5 1 0.76 0.75 0.97 o 10 5 1 43.43 46.86 4.83 o -11 6 1 51.34 53.08 5.94 o -10 6 1 8.34 8.84 1.55 o -9 6 1 141.87 135.24 4.96 o -8 6 1 0.69 -0.67 1.19 o -7 6 1 155.11 147.14 3.46 o -6 6 1 2.29 1.98 0.89 o -5 6 1 420.40 389.36 5.25 o -4 6 1 230.85 248.23 3.91 o -3 6 1 0.55 1.17 0.48 o -2 6 1 1677.86 1809.58 11.28 o -1 6 1 537.50 561.87 4.81 o 0 6 1 32.15 34.61 1.41 o 1 6 1 40.77 42.75 1.41 o 2 6 1 397.48 442.29 4.20 o 3 6 1 522.09 496.95 5.46 o 4 6 1 1.80 2.63 0.71 o 5 6 1 123.27 119.11 3.86 o 6 6 1 14.60 13.45 1.63 o 7 6 1 34.80 29.77 1.79 o 8 6 1 14.10 16.07 1.56 o 9 6 1 36.82 38.39 5.03 o 10 6 1 0.38 2.48 1.48 o -11 7 1 14.36 18.13 2.24 o -10 7 1 16.78 18.33 1.90 o -9 7 1 4.54 3.60 1.22 o -8 7 1 0.03 -1.19 1.19 o -7 7 1 55.88 55.76 2.38 o -6 7 1 359.93 356.78 5.83 o -5 7 1 70.13 68.40 2.31 o -4 7 1 0.42 0.65 0.74 o -3 7 1 78.64 73.98 1.73 o -2 7 1 0.69 0.07 0.46 o -1 7 1 28.25 42.47 1.36 o 0 7 1 117.82 138.02 2.36 o 1 7 1 52.49 47.35 1.96 o 2 7 1 159.54 168.44 2.59 o 3 7 1 129.19 122.16 2.24 o 4 7 1 11.54 13.10 0.93 o 5 7 1 33.63 35.94 1.93 o 6 7 1 75.53 86.15 3.55 o 7 7 1 51.20 56.48 3.09 o 8 7 1 16.78 16.95 2.12 o 9 7 1 64.16 56.81 3.92 o 10 7 1 15.40 15.06 3.33 o -10 8 1 0.71 1.31 1.25 o -9 8 1 1.85 0.81 1.08 o -8 8 1 113.82 113.64 4.64 o -7 8 1 16.29 14.71 2.05 o -6 8 1 82.16 88.31 2.88 o -5 8 1 5.38 6.94 1.20 o -4 8 1 211.29 220.87 4.04 o -3 8 1 152.07 163.36 2.72 o -2 8 1 135.32 141.89 2.51 o -1 8 1 0.03 -0.49 0.49 o 0 8 1 94.12 108.24 2.19 o 1 8 1 129.85 117.38 2.28 o 2 8 1 94.36 95.22 2.47 o 3 8 1 92.82 79.61 1.97 o 4 8 1 182.97 177.18 3.57 o 5 8 1 523.60 500.53 6.58 o 6 8 1 28.18 25.41 2.34 o 7 8 1 55.00 53.51 3.26 o 8 8 1 28.86 23.85 3.59 o 9 8 1 1.78 6.19 1.84 o -9 9 1 0.08 0.21 1.54 o -8 9 1 0.02 -0.41 1.07 o -7 9 1 31.73 28.73 2.07 o -6 9 1 88.86 83.65 2.90 o -5 9 1 1.16 -0.32 0.85 o -4 9 1 54.91 48.33 2.10 o -3 9 1 66.32 65.33 2.28 o -2 9 1 82.28 90.82 2.19 o -1 9 1 66.87 73.10 1.97 o 0 9 1 138.32 126.09 2.52 o 1 9 1 17.80 20.91 1.21 o 2 9 1 3.76 3.11 0.74 o 3 9 1 1.67 1.44 0.71 o 4 9 1 27.18 21.51 3.07 o 5 9 1 27.19 25.71 2.34 o 6 9 1 56.88 51.75 3.98 o 7 9 1 1.17 1.96 1.57 o 8 9 1 3.45 5.11 1.72 o 9 9 1 18.66 23.38 2.72 o -9 10 1 0.04 -0.10 1.63 o -8 10 1 17.15 16.46 1.83 o -7 10 1 69.12 64.05 2.79 o -6 10 1 50.86 57.74 2.59 o -5 10 1 27.89 30.54 2.74 o -4 10 1 30.08 27.47 2.26 o -3 10 1 93.39 85.08 2.90 o -2 10 1 0.36 0.07 0.70 o -1 10 1 6.70 8.22 0.99 o 0 10 1 97.95 92.57 2.34 o 1 10 1 44.47 45.45 1.76 o 2 10 1 1.13 1.77 0.82 o 3 10 1 435.68 435.17 8.75 o 4 10 1 277.61 271.44 6.50 o 5 10 1 152.79 148.67 7.18 o 6 10 1 7.38 6.30 1.72 o 7 10 1 0.16 1.97 1.89 o 8 10 1 2.77 2.57 1.65 o -8 11 1 6.30 6.65 1.60 o -7 11 1 10.92 12.31 2.02 o -6 11 1 73.71 74.91 2.99 o -5 11 1 65.38 69.88 4.20 o -4 11 1 87.74 85.46 2.98 o -3 11 1 218.81 205.99 4.59 o -2 11 1 4.44 5.60 1.19 o -1 11 1 17.81 19.97 1.66 o 0 11 1 174.49 165.74 3.26 o 1 11 1 4.60 2.21 1.17 o 2 11 1 222.10 230.10 4.86 o 3 11 1 0.03 0.32 1.28 o 4 11 1 158.61 154.41 7.44 o 5 11 1 40.64 46.34 3.28 o 6 11 1 0.81 1.83 1.57 o 7 11 1 22.79 26.58 3.00 o -7 12 1 40.23 42.62 6.27 o -6 12 1 18.66 19.06 1.98 o -5 12 1 117.27 124.03 3.83 o -4 12 1 8.35 9.94 1.50 o -3 12 1 23.62 21.34 1.86 o -2 12 1 82.34 86.17 3.03 o -1 12 1 21.62 22.51 1.57 o 0 12 1 22.96 25.09 1.93 o 1 12 1 1.25 0.87 1.10 o 2 12 1 114.83 120.59 7.18 o 3 12 1 32.07 33.15 6.92 o 4 12 1 28.90 31.89 2.90 o 5 12 1 1.93 3.52 1.63 o 6 12 1 0.11 -1.29 1.29 o -5 13 1 37.33 43.02 4.17 o -4 13 1 0.68 2.49 1.27 o -3 13 1 78.98 69.37 2.99 o -2 13 1 0.43 0.03 1.35 o -1 13 1 130.10 128.71 4.75 o 0 13 1 4.90 5.24 1.42 o 1 13 1 14.34 10.25 1.64 o 2 13 1 0.02 0.16 1.43 o 3 13 1 0.12 -0.85 1.28 o 4 13 1 23.11 18.20 2.49 o 5 13 1 0.72 -0.48 1.52 o -3 14 1 20.78 28.09 2.95 o -2 14 1 25.31 24.37 2.72 o -1 14 1 4.49 1.90 2.09 o 0 14 1 6.78 7.09 1.58 o 1 14 1 12.31 11.51 2.12 o 2 14 1 1.51 2.06 1.69 o -12 0 2 0.95 -0.78 1.96 o -11 0 2 68.00 70.35 5.22 o -10 0 2 54.70 61.74 4.57 o -9 0 2 1.00 -0.91 1.44 o -8 0 2 237.11 246.17 7.70 o -7 0 2 293.00 269.16 4.44 o -6 0 2 5.10 4.47 0.82 o -5 0 2 773.91 773.51 7.77 o -4 0 2 2611.18 2586.65 20.22 o -3 0 2 2120.92 2085.25 30.02 o -2 0 2 6.04 13.07 0.74 o -1 0 2 2020.50 1959.25 17.29 o 0 0 2 4047.59 4105.29 30.18 o 1 0 2 0.00 -0.22 0.31 o 2 0 2 203.76 205.99 6.46 o 3 0 2 372.43 412.90 5.24 o 4 0 2 0.00 0.41 0.59 o 5 0 2 18.71 17.19 1.38 o 6 0 2 368.59 376.54 6.04 o 7 0 2 242.75 240.29 5.03 o 8 0 2 2.29 3.20 2.87 o 9 0 2 158.81 140.44 6.40 o 10 0 2 4.54 3.92 2.22 o 11 0 2 11.08 12.27 2.87 o -12 1 2 15.06 12.65 2.35 o -11 1 2 73.32 74.49 3.83 o -10 1 2 15.85 16.72 3.52 o -9 1 2 97.30 104.59 3.78 o -8 1 2 1.51 0.85 1.06 o -7 1 2 8.99 8.80 0.96 o -6 1 2 2.22 1.04 0.46 o -5 1 2 237.37 241.63 2.74 o -4 1 2 0.72 0.31 0.28 o -3 1 2 3345.72 3309.32 20.41 o -2 1 2 1148.29 1070.62 7.25 o -1 1 2 388.90 364.95 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