#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:44:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181090 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217086.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_2217086_Fobs loop_ _publ_author_name 'Li, Xiao-Jun' 'Xiong, Ming-Hui' 'Xia, Cheng-Cai' _publ_section_title ; 3-(1,3-Dioxoisoindolin-2-yl)propanenitrile ; _journal_coeditor_code HB2669 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o182 _journal_volume 64 _journal_year 2008 _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 96.909 _cell_angle_gamma 90.000 _cell_length_a 9.1368 _cell_length_b 8.2543 _cell_length_c 12.6464 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8397 _cod_data_source_file hb2669Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xe3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.34 _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 0 442.30 433.49 6.14 o 3 0 0 138.80 130.84 2.01 o 4 0 0 1061.81 1095.89 15.35 o 5 0 0 433.83 498.41 9.14 o 6 0 0 242.92 250.45 3.87 o 7 0 0 128.24 128.80 2.77 o 8 0 0 164.52 156.16 2.71 o 9 0 0 47.46 44.64 1.30 o 10 0 0 1.61 2.55 0.49 o 1 1 0 27.06 20.06 0.56 o 2 1 0 16.21 8.62 0.27 o 3 1 0 100.68 89.26 1.18 o 4 1 0 488.60 540.39 5.47 o 5 1 0 202.57 226.40 2.46 o 6 1 0 74.98 80.74 1.08 o 7 1 0 7.82 7.51 0.31 o 8 1 0 80.78 71.50 1.08 o 9 1 0 23.70 22.86 0.58 o 10 1 0 6.20 7.02 0.49 o 0 2 0 2086.38 2084.62 23.34 o 1 2 0 940.51 916.02 10.58 o 2 2 0 157.01 163.94 2.06 o 3 2 0 132.99 124.52 1.64 o 4 2 0 851.90 882.29 8.84 o 5 2 0 100.85 89.49 1.15 o 6 2 0 130.16 139.99 1.69 o 7 2 0 0.34 0.23 0.20 o 8 2 0 5.03 5.30 0.30 o 9 2 0 17.04 14.01 0.79 o 10 2 0 3.25 5.10 0.38 o 1 3 0 5.17 5.02 0.24 o 2 3 0 0.37 0.56 0.11 o 3 3 0 569.31 574.85 6.83 o 4 3 0 552.61 608.20 7.24 o 5 3 0 308.00 299.55 3.26 o 6 3 0 84.98 82.00 1.15 o 7 3 0 61.08 62.63 1.00 o 8 3 0 26.72 28.29 0.65 o 9 3 0 25.99 26.63 0.75 o 10 3 0 0.48 0.72 0.27 o 0 4 0 30.87 27.09 0.57 o 1 4 0 139.21 126.92 1.79 o 2 4 0 64.93 73.10 1.17 o 3 4 0 16.15 19.38 0.51 o 4 4 0 7.19 5.69 0.31 o 5 4 0 482.18 487.74 6.00 o 6 4 0 28.46 26.37 0.60 o 7 4 0 559.80 559.89 5.96 o 8 4 0 15.50 16.01 0.59 o 9 4 0 5.51 6.43 0.43 o 1 5 0 992.20 982.43 9.92 o 2 5 0 286.00 284.47 3.69 o 3 5 0 101.08 107.49 1.67 o 4 5 0 0.02 0.56 0.30 o 5 5 0 201.05 198.61 2.79 o 6 5 0 13.81 14.84 0.55 o 7 5 0 0.15 0.07 0.24 o 8 5 0 4.13 4.68 0.40 o 9 5 0 0.71 0.68 0.40 o 0 6 0 31.20 36.65 1.31 o 1 6 0 23.99 27.10 0.60 o 2 6 0 98.47 99.69 1.40 o 3 6 0 67.25 64.64 1.22 o 4 6 0 63.03 59.42 1.18 o 5 6 0 10.09 9.47 0.75 o 6 6 0 24.22 26.54 1.18 o 7 6 0 96.62 103.01 2.24 o 8 6 0 0.24 0.29 0.26 o 1 7 0 56.87 52.77 0.96 o 2 7 0 10.10 10.99 0.42 o 3 7 0 25.72 24.98 0.64 o 4 7 0 3.64 4.29 0.37 o 5 7 0 36.13 33.54 0.92 o 6 7 0 8.57 9.45 0.90 o 7 7 0 15.07 18.07 0.88 o 0 8 0 69.61 68.74 2.40 o 1 8 0 75.57 75.04 1.72 o 2 8 0 87.14 88.11 1.41 o 3 8 0 1.97 2.32 0.29 o 4 8 0 0.18 0.19 0.22 o 5 8 0 34.81 39.12 1.14 o 6 8 0 4.91 5.94 0.61 o 1 9 0 21.58 21.33 0.95 o 2 9 0 60.07 62.84 1.41 o 3 9 0 28.98 31.53 0.82 o 4 9 0 58.39 69.45 1.30 o -10 1 1 1.24 0.74 0.44 o -9 1 1 1.82 1.48 0.22 o -8 1 1 77.38 70.53 1.06 o -7 1 1 271.10 278.54 3.07 o -6 1 1 91.67 99.45 1.43 o -5 1 1 138.00 138.31 1.60 o -4 1 1 109.62 117.42 1.54 o -3 1 1 2362.20 2402.95 23.63 o -2 1 1 20.78 22.13 0.45 o -1 1 1 1715.69 1652.08 31.31 o 0 1 1 726.02 696.06 10.15 o 1 1 1 368.39 369.07 4.31 o 2 1 1 338.88 314.02 3.19 o 3 1 1 1599.21 1618.84 15.92 o 4 1 1 50.75 40.47 0.59 o 5 1 1 41.63 30.98 0.52 o 6 1 1 5.02 4.87 0.23 o 7 1 1 27.65 27.32 0.60 o 8 1 1 17.71 15.67 0.45 o 9 1 1 6.03 5.17 0.36 o 10 1 1 0.39 0.01 0.26 o -10 2 1 20.50 23.85 1.29 o -9 2 1 2.64 2.14 0.24 o -8 2 1 50.40 52.02 0.89 o -7 2 1 96.32 88.63 1.23 o -6 2 1 42.33 35.40 0.63 o -5 2 1 369.88 408.52 4.27 o -4 2 1 120.32 123.72 1.44 o -3 2 1 0.11 0.21 0.08 o -2 2 1 2674.92 2715.06 38.10 o -1 2 1 256.95 259.33 2.41 o 0 2 1 2192.30 2087.22 20.50 o 1 2 1 1752.26 1757.22 32.76 o 2 2 1 292.62 302.21 3.62 o 3 2 1 734.13 719.00 8.37 o 4 2 1 0.89 0.79 0.12 o 5 2 1 265.57 267.58 2.90 o 6 2 1 8.47 6.27 0.27 o 7 2 1 16.56 15.32 0.44 o 8 2 1 17.40 16.34 0.55 o 9 2 1 19.86 20.96 0.65 o 10 2 1 5.97 5.59 0.48 o -10 3 1 2.94 4.37 0.70 o -9 3 1 3.87 3.97 0.34 o -8 3 1 5.51 3.84 0.29 o -7 3 1 3.74 3.65 0.26 o -6 3 1 46.44 46.94 0.95 o -5 3 1 0.01 0.65 0.55 o -4 3 1 336.21 343.62 4.25 o -3 3 1 100.01 98.65 1.42 o -2 3 1 513.68 501.75 5.98 o -1 3 1 143.90 139.27 1.59 o 0 3 1 7.43 5.68 0.21 o 1 3 1 833.84 832.87 7.46 o 2 3 1 76.29 73.21 1.88 o 3 3 1 218.94 215.05 2.74 o 4 3 1 777.92 822.82 9.66 o 5 3 1 40.49 43.49 0.71 o 6 3 1 99.44 95.99 1.30 o 7 3 1 2.23 2.09 0.23 o 8 3 1 10.40 10.64 0.48 o 9 3 1 1.08 1.44 0.28 o 10 3 1 17.01 22.73 0.91 o -9 4 1 7.61 7.34 0.44 o -8 4 1 1.90 1.81 0.52 o -7 4 1 2.41 2.92 0.30 o -6 4 1 1.04 0.41 0.17 o -5 4 1 4.04 5.93 0.33 o -4 4 1 21.26 18.86 0.52 o -3 4 1 19.18 21.96 0.72 o -2 4 1 15.26 17.96 0.48 o -1 4 1 9.25 9.97 0.30 o 0 4 1 5.07 5.71 0.20 o 1 4 1 197.13 193.39 2.17 o 2 4 1 3.63 4.66 0.26 o 3 4 1 1.90 1.64 0.14 o 4 4 1 17.83 17.68 0.50 o 5 4 1 8.83 8.02 0.37 o 6 4 1 19.19 18.50 0.50 o 7 4 1 0.02 0.28 0.22 o 8 4 1 0.88 1.33 0.31 o 9 4 1 0.34 0.27 0.24 o -9 5 1 3.19 2.54 0.35 o -8 5 1 28.05 28.79 1.01 o -7 5 1 4.61 5.34 0.47 o -6 5 1 5.07 5.17 0.38 o -5 5 1 1.27 2.00 0.51 o -4 5 1 15.65 12.86 0.48 o -3 5 1 4.52 3.98 0.29 o -2 5 1 43.07 37.58 0.88 o -1 5 1 15.30 12.80 0.39 o 0 5 1 69.14 73.53 0.95 o 1 5 1 44.76 49.67 0.80 o 2 5 1 0.40 0.29 0.11 o 3 5 1 19.78 21.16 0.59 o 4 5 1 232.64 229.99 3.10 o 5 5 1 7.44 7.58 0.40 o 6 5 1 88.69 83.86 1.82 o 7 5 1 0.40 0.46 0.26 o 8 5 1 0.56 0.05 0.27 o 9 5 1 8.04 6.90 0.71 o -8 6 1 5.77 5.57 0.62 o -7 6 1 0.71 0.56 0.28 o -6 6 1 7.60 6.23 0.45 o -5 6 1 85.71 87.55 1.56 o -4 6 1 31.42 31.27 0.98 o -3 6 1 4.31 4.01 0.32 o -2 6 1 26.76 24.18 0.67 o -1 6 1 64.31 57.77 0.96 o 0 6 1 1.54 1.18 0.19 o 1 6 1 2.75 4.87 0.69 o 2 6 1 47.91 44.79 0.81 o 3 6 1 1.40 1.01 0.22 o 4 6 1 0.02 0.07 0.19 o 5 6 1 6.91 6.64 0.43 o 6 6 1 5.90 5.64 0.53 o 7 6 1 9.64 8.63 0.51 o 8 6 1 3.06 3.98 0.41 o -7 7 1 5.48 3.51 0.51 o -6 7 1 148.62 151.13 2.85 o -5 7 1 66.15 67.52 1.39 o -4 7 1 3.52 3.20 0.35 o -3 7 1 27.30 24.56 0.75 o -2 7 1 12.72 11.61 0.44 o -1 7 1 154.99 162.60 2.11 o 0 7 1 69.02 72.37 1.38 o 1 7 1 29.70 30.45 0.82 o 2 7 1 20.29 23.02 0.60 o 3 7 1 24.18 22.61 0.61 o 4 7 1 0.48 0.80 0.22 o 5 7 1 3.24 3.79 0.49 o 6 7 1 4.38 3.36 0.47 o 7 7 1 4.17 4.65 0.55 o -6 8 1 23.30 26.32 1.11 o -5 8 1 9.92 11.26 0.60 o -4 8 1 3.31 3.81 0.40 o -3 8 1 3.02 3.38 0.33 o -2 8 1 16.74 17.12 0.57 o -1 8 1 1.32 1.31 0.26 o 0 8 1 1.55 1.29 0.32 o 1 8 1 2.01 1.63 0.32 o 2 8 1 28.60 26.25 0.82 o 3 8 1 10.37 10.69 0.47 o 4 8 1 1.77 2.11 0.29 o 5 8 1 21.64 22.24 0.99 o 6 8 1 4.12 4.97 0.90 o -4 9 1 7.08 8.53 0.49 o -3 9 1 8.70 8.24 0.52 o -2 9 1 3.32 4.05 0.37 o -1 9 1 82.94 88.61 2.10 o 0 9 1 1.79 1.70 0.42 o 1 9 1 15.84 16.04 0.70 o 2 9 1 3.34 3.56 0.41 o 3 9 1 6.52 6.51 0.51 o 4 9 1 11.04 13.71 0.97 o -10 0 2 14.22 17.49 1.18 o -9 0 2 36.61 32.24 1.46 o -8 0 2 148.64 130.52 3.58 o -7 0 2 83.66 78.18 1.53 o -6 0 2 242.62 257.94 3.96 o -5 0 2 11.53 10.05 0.37 o -4 0 2 873.82 901.20 12.66 o -3 0 2 562.90 576.76 8.14 o -2 0 2 1.42 3.10 0.27 o -1 0 2 639.67 656.24 13.32 o 0 0 2 19.88 17.08 0.55 o 1 0 2 843.99 837.40 11.88 o 2 0 2 4020.39 4274.39 77.82 o 3 0 2 651.62 666.44 13.52 o 4 0 2 105.87 115.88 2.62 o 5 0 2 89.06 115.70 1.94 o 6 0 2 327.60 338.91 5.10 o 7 0 2 192.66 179.54 4.38 o 8 0 2 156.78 151.99 3.75 o 9 0 2 2.15 3.75 0.53 o 10 0 2 3.64 3.87 0.62 o -10 1 2 5.35 4.55 0.92 o -9 1 2 9.11 9.75 0.59 o -8 1 2 1.37 1.80 0.22 o -7 1 2 79.15 84.09 1.15 o -6 1 2 135.00 135.20 1.61 o -5 1 2 50.95 62.34 0.84 o -4 1 2 95.51 100.37 1.18 o -3 1 2 972.16 1013.09 10.03 o -2 1 2 1423.26 1390.09 19.82 o -1 1 2 7880.15 7187.55 739.60 o 0 1 2 2628.71 2597.98 78.25 o 1 1 2 559.81 531.71 5.32 o 2 1 2 3149.61 3030.32 34.84 o 3 1 2 1699.75 1768.10 17.38 o 4 1 2 887.74 988.40 9.83 o 5 1 2 43.12 47.10 0.69 o 6 1 2 10.36 12.04 0.34 o 7 1 2 0.34 0.51 0.15 o 8 1 2 41.27 36.65 0.82 o 9 1 2 12.75 11.96 0.60 o 10 1 2 13.76 14.50 0.69 o -10 2 2 0.77 0.81 0.45 o -9 2 2 4.72 5.47 0.49 o -8 2 2 40.63 40.97 0.77 o -7 2 2 38.82 38.44 0.70 o -6 2 2 40.04 32.59 0.59 o -5 2 2 5.07 6.58 0.25 o -4 2 2 3.98 3.20 0.20 o -3 2 2 21.25 18.73 0.42 o -2 2 2 1.90 1.59 0.63 o -1 2 2 2054.95 2063.80 18.21 o 0 2 2 10886.19 11105.16 274.58 o 1 2 2 5230.34 5242.84 41.93 o 2 2 2 124.69 115.41 1.50 o 3 2 2 143.26 129.38 1.68 o 4 2 2 0.26 0.29 0.20 o 5 2 2 51.00 59.84 0.85 o 6 2 2 86.65 83.68 1.13 o 7 2 2 250.42 253.33 3.30 o 8 2 2 142.49 136.68 2.04 o 9 2 2 7.04 6.43 0.55 o 10 2 2 0.28 0.51 0.31 o -10 3 2 0.17 0.70 0.47 o -9 3 2 39.14 37.55 1.18 o -8 3 2 6.60 6.88 0.35 o -7 3 2 34.55 33.20 0.68 o -6 3 2 178.29 178.77 2.12 o -5 3 2 55.38 58.40 1.03 o -4 3 2 80.86 101.96 1.50 o -3 3 2 244.56 291.24 3.63 o -2 3 2 1619.82 1630.93 18.77 o -1 3 2 1223.04 1230.13 10.97 o 0 3 2 4.98 4.28 0.17 o 1 3 2 138.91 132.53 1.22 o 2 3 2 269.25 260.88 2.80 o 3 3 2 134.09 138.31 1.86 o 4 3 2 1.01 1.31 0.34 o 5 3 2 100.73 110.05 1.40 o 6 3 2 101.99 99.76 1.56 o 7 3 2 53.75 53.62 1.06 o 8 3 2 0.88 -0.13 0.27 o 9 3 2 68.06 68.88 1.33 o 10 3 2 7.10 7.85 0.59 o -9 4 2 0.07 -0.24 0.47 o -8 4 2 25.95 24.13 0.64 o -7 4 2 24.32 24.09 0.89 o -6 4 2 20.64 21.07 0.75 o -5 4 2 0.61 1.45 0.22 o -4 4 2 55.24 70.81 4.27 o -3 4 2 734.44 694.04 8.28 o -2 4 2 46.96 47.38 0.86 o -1 4 2 24.13 29.80 0.48 o 0 4 2 96.51 97.95 1.01 o 1 4 2 273.24 257.02 2.26 o 2 4 2 70.22 73.70 0.87 o 3 4 2 97.65 119.30 1.47 o 4 4 2 64.88 65.87 1.11 o 5 4 2 25.56 23.72 0.61 o 6 4 2 0.32 1.17 0.23 o 7 4 2 10.98 10.99 1.10 o 8 4 2 74.86 72.67 1.39 o 9 4 2 0.71 -0.04 0.24 o -9 5 2 1.80 1.90 0.62 o -8 5 2 45.50 44.81 0.93 o -7 5 2 240.61 250.65 3.01 o -6 5 2 43.74 43.55 0.99 o -5 5 2 6.02 7.44 0.59 o -4 5 2 364.09 354.29 4.75 o -3 5 2 300.29 310.77 4.02 o -2 5 2 1.72 1.77 0.21 o -1 5 2 3.84 3.78 0.23 o 0 5 2 88.68 92.08 1.09 o 1 5 2 336.92 343.67 3.31 o 2 5 2 87.43 93.43 1.61 o 3 5 2 166.64 167.42 2.36 o 4 5 2 110.84 109.35 2.25 o 5 5 2 3.67 2.86 0.37 o 6 5 2 321.50 315.42 6.17 o 7 5 2 27.53 31.30 0.85 o 8 5 2 18.08 20.86 1.06 o 9 5 2 1.68 1.94 0.34 o -8 6 2 4.94 4.86 0.44 o -7 6 2 16.77 16.81 0.68 o -6 6 2 39.47 37.04 0.96 o -5 6 2 23.98 24.50 0.75 o -4 6 2 28.23 26.35 0.74 o -3 6 2 39.77 36.41 0.86 o -2 6 2 46.19 40.54 1.37 o -1 6 2 1.29 1.76 0.17 o 0 6 2 2.37 3.93 0.26 o 1 6 2 3.26 3.89 0.34 o 2 6 2 6.34 6.38 0.31 o 3 6 2 76.81 68.00 1.06 o 4 6 2 35.23 34.98 0.85 o 5 6 2 138.96 140.07 2.69 o 6 6 2 2.02 2.11 0.41 o 7 6 2 31.88 36.70 0.98 o 8 6 2 5.33 5.69 0.48 o -7 7 2 18.29 20.89 0.79 o -6 7 2 2.29 2.63 0.47 o -5 7 2 2.36 3.09 0.42 o -4 7 2 10.52 11.60 0.55 o -3 7 2 9.65 9.84 0.49 o -2 7 2 37.51 36.55 0.72 o -1 7 2 0.42 0.56 0.30 o 0 7 2 14.75 16.53 0.51 o 1 7 2 0.18 0.30 0.21 o 2 7 2 94.97 93.02 1.64 o 3 7 2 122.56 123.01 1.70 o 4 7 2 121.77 124.14 2.54 o 5 7 2 0.00 -0.31 0.30 o 6 7 2 4.06 3.07 0.47 o 7 7 2 3.71 3.62 0.43 o -6 8 2 9.82 9.91 0.60 o -5 8 2 4.18 3.31 0.41 o -4 8 2 3.09 3.02 0.39 o -3 8 2 28.55 29.96 0.92 o -2 8 2 0.17 0.19 0.24 o -1 8 2 22.71 25.30 0.78 o 0 8 2 2.20 2.74 0.36 o 1 8 2 57.38 59.44 1.29 o 2 8 2 21.24 21.36 0.74 o 3 8 2 22.44 23.56 0.77 o 4 8 2 4.71 4.02 0.51 o 5 8 2 10.03 10.99 0.75 o -4 9 2 15.44 14.07 0.60 o -3 9 2 15.17 15.46 0.62 o -2 9 2 9.79 11.32 0.87 o -1 9 2 28.66 31.72 1.16 o 0 9 2 0.07 -0.22 0.43 o 1 9 2 53.29 53.20 1.27 o 2 9 2 1.43 1.23 0.34 o 3 9 2 32.92 33.06 1.23 o -10 1 3 0.26 0.04 0.32 o -9 1 3 10.72 10.98 0.65 o -8 1 3 32.77 31.35 1.19 o -7 1 3 17.37 21.19 0.53 o -6 1 3 188.95 197.86 2.22 o -5 1 3 456.51 485.34 4.97 o -4 1 3 73.42 91.32 1.22 o -3 1 3 2400.91 2442.15 21.77 o -2 1 3 108.34 99.04 1.35 o -1 1 3 4212.02 4045.51 106.84 o 0 1 3 3398.49 3290.03 68.41 o 1 1 3 74.06 75.31 0.86 o 2 1 3 284.18 271.72 3.23 o 3 1 3 1506.60 1497.13 14.77 o 4 1 3 18.30 18.22 0.47 o 5 1 3 174.31 169.41 2.20 o 6 1 3 4.24 4.06 0.52 o 7 1 3 43.84 43.64 0.87 o 8 1 3 33.20 34.94 1.02 o 9 1 3 1.48 2.07 0.35 o 10 1 3 8.72 12.65 0.68 o -10 2 3 2.07 2.58 0.45 o -9 2 3 0.76 -0.22 0.27 o -8 2 3 186.06 186.63 3.37 o -7 2 3 20.69 20.82 0.50 o -6 2 3 1.23 0.98 0.14 o -5 2 3 65.59 64.22 0.94 o -4 2 3 312.49 309.50 3.83 o -3 2 3 1.13 2.07 0.14 o -2 2 3 338.67 337.10 3.16 o -1 2 3 253.92 231.90 2.21 o 0 2 3 6995.13 7222.03 71.89 o 1 2 3 2526.25 2615.15 21.07 o 2 2 3 0.93 1.39 0.09 o 3 2 3 412.98 440.47 4.51 o 4 2 3 121.57 133.58 1.55 o 5 2 3 250.41 247.66 2.71 o 6 2 3 72.79 78.80 1.27 o 7 2 3 121.63 109.39 1.68 o 8 2 3 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