#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/27/2222771.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_2222771_Fobs loop_ _publ_author_name 'Li, Dong Dong' 'Tang, Gui Hong' 'Zeng, Xiang Chao' 'Xu, Xing Yan' 'Huang, Gang' _publ_section_title ; 1-Ethyl-1H,6H-pyrrolo[2,3-c]azepine-4,8(5H,7H)-dione ; _journal_coeditor_code JH2089 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1928 _journal_volume 65 _journal_year 2009 _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 113.878 _cell_angle_gamma 90.000 _cell_length_a 11.7033 _cell_length_b 7.7863 _cell_length_c 11.0004 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.7820 _[local]_cod_data_source_file jh2089Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.72 _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 2.20 0.84 0.32 o 2 0 0 4400.83 3986.20 109.17 o 3 0 0 1041.44 1163.78 32.04 o 4 0 0 757.84 727.10 20.35 o 5 0 0 124.30 126.27 4.15 o 6 0 0 118.46 90.56 3.31 o 7 0 0 388.92 378.96 11.39 o 8 0 0 738.18 776.08 22.34 o 9 0 0 138.43 149.41 5.47 o 10 0 0 232.77 241.36 8.16 o 11 0 0 36.62 31.80 2.33 o 12 0 0 43.53 44.79 2.93 o 13 0 0 161.14 191.51 7.44 o 1 1 0 15.80 13.70 0.36 o 2 1 0 77.41 81.98 1.29 o 3 1 0 28.57 29.95 0.94 o 4 1 0 306.83 293.32 4.94 o 5 1 0 69.88 71.94 1.89 o 6 1 0 621.81 692.42 19.38 o 7 1 0 88.59 98.15 2.61 o 8 1 0 116.62 119.12 3.14 o 9 1 0 75.62 71.28 2.27 o 10 1 0 113.30 116.91 3.32 o 11 1 0 0.15 -0.03 0.88 o 12 1 0 65.24 64.04 2.52 o 13 1 0 65.33 68.13 2.72 o 0 2 0 178.26 137.30 4.11 o 1 2 0 0.00 0.06 0.16 o 2 2 0 1088.76 1124.35 17.85 o 3 2 0 510.45 519.47 7.35 o 4 2 0 876.36 974.15 13.62 o 5 2 0 461.93 480.38 6.93 o 6 2 0 37.18 40.41 1.39 o 7 2 0 0.25 1.11 0.54 o 8 2 0 3.74 3.61 0.77 o 9 2 0 176.25 175.93 4.37 o 10 2 0 34.59 36.77 1.68 o 11 2 0 16.07 17.15 2.51 o 12 2 0 51.05 59.57 2.40 o 13 2 0 6.96 4.15 1.33 o 1 3 0 27.92 21.60 0.68 o 2 3 0 915.70 1006.13 16.06 o 3 3 0 1347.88 1378.46 21.42 o 4 3 0 36.66 36.46 0.91 o 5 3 0 22.14 19.18 0.78 o 6 3 0 532.60 578.80 18.92 o 7 3 0 0.11 0.50 0.43 o 8 3 0 13.96 14.35 0.89 o 9 3 0 68.50 61.04 2.10 o 10 3 0 4.53 1.91 1.26 o 11 3 0 5.29 3.13 1.25 o 12 3 0 215.62 230.85 8.44 o 13 3 0 8.74 10.85 2.33 o 0 4 0 14.54 22.53 1.44 o 1 4 0 3.15 1.81 0.31 o 2 4 0 4.96 1.45 0.34 o 3 4 0 203.33 198.42 3.03 o 4 4 0 6.36 4.78 0.74 o 5 4 0 2.41 1.81 0.67 o 6 4 0 516.63 533.79 9.08 o 7 4 0 7.79 6.23 0.73 o 8 4 0 96.73 96.01 2.82 o 9 4 0 60.66 55.51 2.06 o 10 4 0 21.01 21.63 2.03 o 11 4 0 63.15 58.28 3.31 o 12 4 0 0.42 1.34 1.76 o 1 5 0 485.21 507.63 8.41 o 2 5 0 152.59 164.08 3.67 o 3 5 0 474.17 476.09 7.01 o 4 5 0 199.14 202.17 3.31 o 5 5 0 179.34 186.65 3.59 o 6 5 0 37.30 27.87 1.30 o 7 5 0 0.62 0.01 0.71 o 8 5 0 379.70 350.86 8.19 o 9 5 0 32.08 34.68 1.71 o 10 5 0 137.04 143.31 4.03 o 11 5 0 56.92 58.54 3.45 o 0 6 0 186.65 198.15 6.52 o 1 6 0 2.59 0.68 0.62 o 2 6 0 283.13 298.45 6.59 o 3 6 0 0.37 -0.50 0.50 o 4 6 0 436.74 470.03 8.24 o 5 6 0 6.98 3.34 0.69 o 6 6 0 284.34 291.95 4.73 o 7 6 0 18.31 17.82 1.21 o 8 6 0 1.52 1.75 1.85 o 9 6 0 0.60 -0.13 0.99 o 10 6 0 13.74 18.84 1.72 o 1 7 0 218.27 193.63 4.68 o 2 7 0 87.62 87.12 2.60 o 3 7 0 35.41 37.64 1.35 o 4 7 0 24.09 27.77 1.20 o 5 7 0 358.53 338.88 6.31 o 6 7 0 42.16 39.49 1.49 o 7 7 0 23.90 27.54 1.34 o 8 7 0 19.63 24.23 1.76 o 9 7 0 4.44 10.71 2.23 o 0 8 0 67.22 49.88 2.75 o 1 8 0 0.27 -0.44 0.83 o 2 8 0 250.76 238.81 5.73 o 3 8 0 14.61 16.21 1.15 o 4 8 0 2.17 3.36 0.86 o 5 8 0 97.10 102.39 2.62 o 6 8 0 0.84 0.01 0.89 o 7 8 0 26.26 24.37 1.75 o 8 8 0 166.40 195.19 5.27 o 1 9 0 44.39 58.89 2.31 o 2 9 0 91.46 88.85 2.45 o 3 9 0 0.12 -0.50 0.88 o 4 9 0 20.39 25.35 1.50 o 5 9 0 20.46 23.05 1.44 o -13 1 1 15.99 13.00 3.90 o -12 1 1 5.03 5.03 1.20 o -11 1 1 2.71 2.02 1.37 o -10 1 1 581.28 598.14 12.60 o -9 1 1 53.30 65.21 2.77 o -8 1 1 42.72 45.68 1.58 o -7 1 1 44.82 49.76 1.60 o -6 1 1 44.64 52.37 1.56 o -5 1 1 56.95 68.87 1.79 o -4 1 1 445.98 463.44 9.28 o -3 1 1 1359.90 1303.67 25.33 o -2 1 1 40.43 49.31 0.82 o -1 1 1 1651.58 1625.05 20.09 o 0 1 1 3025.58 3043.50 59.25 o 1 1 1 2481.24 2560.19 40.43 o 2 1 1 2986.22 3069.55 42.28 o 3 1 1 3232.35 3252.87 51.87 o 4 1 1 306.29 357.14 7.15 o 5 1 1 145.25 149.99 3.48 o 6 1 1 163.02 165.83 3.89 o 7 1 1 4.73 3.21 0.80 o 8 1 1 99.18 94.80 2.71 o 9 1 1 111.37 117.33 4.68 o 10 1 1 114.31 118.81 3.44 o 11 1 1 23.80 25.20 1.57 o 12 1 1 86.33 93.80 5.17 o 13 1 1 1.57 2.49 1.36 o -13 2 1 126.68 139.45 4.18 o -12 2 1 55.95 60.57 2.62 o -11 2 1 203.74 203.87 5.13 o -10 2 1 47.23 41.33 1.76 o -9 2 1 105.62 110.27 3.03 o -8 2 1 56.54 63.58 1.98 o -7 2 1 41.67 44.76 1.49 o -6 2 1 23.37 28.53 1.12 o -5 2 1 5.13 8.63 0.48 o -4 2 1 6.28 8.11 0.65 o -3 2 1 1046.94 1055.63 14.65 o -2 2 1 4663.03 4572.28 62.88 o -1 2 1 857.83 860.05 11.86 o 0 2 1 152.95 154.62 2.26 o 1 2 1 1956.95 2076.23 32.85 o 2 2 1 27.45 27.23 0.66 o 3 2 1 978.54 1046.34 14.58 o 4 2 1 1146.19 1245.29 17.35 o 5 2 1 840.42 882.84 12.47 o 6 2 1 325.69 361.01 7.70 o 7 2 1 26.53 32.14 1.37 o 8 2 1 55.27 54.20 1.87 o 9 2 1 31.89 31.05 1.51 o 10 2 1 78.67 81.62 3.19 o 11 2 1 57.58 61.76 2.38 o 12 2 1 31.26 35.16 1.92 o -13 3 1 9.79 18.71 2.71 o -12 3 1 7.73 8.61 1.38 o -11 3 1 3.64 4.96 1.07 o -9 3 1 48.37 45.10 1.69 o -8 3 1 12.39 9.69 1.15 o -7 3 1 220.69 225.06 3.59 o -6 3 1 9.04 9.19 0.60 o -5 3 1 1125.36 1212.05 19.40 o -4 3 1 112.69 126.77 2.04 o -3 3 1 831.89 929.53 12.98 o -2 3 1 183.99 191.79 2.56 o -1 3 1 196.53 214.92 3.13 o 0 3 1 0.24 0.05 0.26 o 1 3 1 3958.86 4181.75 65.87 o 2 3 1 42.32 33.25 0.77 o 3 3 1 3.65 2.72 0.46 o 4 3 1 95.24 116.03 1.94 o 5 3 1 16.45 13.06 0.61 o 6 3 1 18.74 17.71 0.66 o 7 3 1 45.34 43.27 1.31 o 8 3 1 81.80 78.97 1.96 o 9 3 1 240.22 223.57 8.98 o 10 3 1 5.83 2.61 1.29 o 11 3 1 65.21 62.15 3.49 o 12 3 1 1.53 0.80 1.74 o -12 4 1 1.16 2.25 1.74 o -11 4 1 14.98 10.97 1.96 o -10 4 1 16.68 15.16 2.02 o -9 4 1 39.64 29.46 1.46 o -8 4 1 195.34 177.12 3.56 o -7 4 1 511.66 471.78 16.78 o -6 4 1 15.89 14.67 0.82 o -5 4 1 52.58 51.03 1.09 o -4 4 1 147.48 167.27 2.64 o -3 4 1 18.56 18.98 0.50 o -2 4 1 228.74 220.76 3.26 o -1 4 1 160.17 173.87 2.60 o 0 4 1 3239.76 3388.24 53.46 o 1 4 1 480.87 549.27 9.01 o 2 4 1 160.78 161.26 2.98 o 3 4 1 374.89 410.47 6.80 o 4 4 1 4.16 3.55 0.43 o 5 4 1 25.38 25.31 0.92 o 6 4 1 221.81 217.16 4.09 o 7 4 1 158.72 146.50 3.77 o 8 4 1 12.06 15.48 1.30 o 9 4 1 12.34 9.12 1.81 o 10 4 1 3.91 2.29 1.52 o 11 4 1 24.08 22.54 2.29 o 12 4 1 6.30 5.25 2.05 o -12 5 1 24.49 28.17 2.55 o -11 5 1 20.06 25.28 2.31 o -10 5 1 6.59 9.66 1.50 o -9 5 1 5.58 3.86 1.62 o -8 5 1 2.67 3.25 0.77 o -7 5 1 101.13 92.73 7.80 o -6 5 1 29.05 24.49 0.98 o -5 5 1 0.07 0.82 0.44 o -4 5 1 29.69 27.58 0.83 o -3 5 1 186.50 199.64 3.19 o -2 5 1 4.44 5.47 0.62 o -1 5 1 12.54 8.82 0.74 o 0 5 1 138.36 138.91 3.33 o 1 5 1 581.94 609.58 10.04 o 2 5 1 140.69 141.17 2.72 o 3 5 1 0.45 -0.39 0.42 o 4 5 1 30.88 31.03 1.26 o 5 5 1 522.66 507.32 8.72 o 6 5 1 118.96 109.49 2.45 o 7 5 1 54.32 43.54 1.76 o 8 5 1 65.19 59.61 2.18 o 9 5 1 1.33 1.02 1.00 o 10 5 1 1.42 2.60 1.24 o 11 5 1 11.34 19.59 2.67 o -11 6 1 6.48 8.66 2.11 o -10 6 1 0.01 0.18 1.11 o -9 6 1 0.00 -0.43 1.06 o -8 6 1 17.34 18.19 1.25 o -7 6 1 5.10 7.14 1.47 o -6 6 1 92.74 78.12 2.23 o -5 6 1 1007.10 969.35 16.18 o -4 6 1 446.43 409.81 7.26 o -3 6 1 96.12 89.82 2.11 o -2 6 1 247.92 239.70 5.42 o -1 6 1 0.49 0.72 0.60 o 0 6 1 0.92 3.35 0.69 o 1 6 1 24.06 21.45 1.15 o 2 6 1 224.62 219.81 5.08 o 3 6 1 141.05 135.56 3.50 o 4 6 1 111.31 107.14 2.46 o 5 6 1 0.53 0.74 0.52 o 6 6 1 153.03 144.83 3.10 o 7 6 1 33.14 24.92 1.44 o 8 6 1 55.83 63.09 2.32 o 9 6 1 13.13 18.75 1.71 o 10 6 1 12.08 13.53 1.82 o -10 7 1 61.22 67.75 3.99 o -9 7 1 0.15 -1.84 1.84 o -8 7 1 3.87 1.33 1.26 o -7 7 1 0.14 -0.58 0.79 o -6 7 1 7.42 5.48 0.85 o -5 7 1 155.47 157.07 3.39 o -4 7 1 1.18 1.01 0.68 o -3 7 1 11.67 13.44 0.93 o -2 7 1 88.96 102.29 3.28 o -1 7 1 161.79 155.91 3.95 o 0 7 1 49.76 50.10 1.83 o 1 7 1 8.07 8.21 0.99 o 2 7 1 41.19 39.93 1.66 o 3 7 1 44.51 52.02 1.94 o 4 7 1 159.62 166.57 3.53 o 5 7 1 12.00 8.76 1.09 o 6 7 1 121.75 124.15 3.59 o 7 7 1 36.23 39.32 1.99 o 8 7 1 4.17 3.31 1.64 o 9 7 1 8.37 9.18 2.17 o -8 8 1 153.26 154.34 6.46 o -7 8 1 103.67 109.75 6.46 o -6 8 1 71.40 74.19 2.18 o -5 8 1 38.53 37.75 1.50 o -4 8 1 83.84 93.13 2.44 o -3 8 1 47.37 50.31 1.68 o -2 8 1 119.44 115.41 2.77 o -1 8 1 0.69 1.00 0.87 o 0 8 1 12.64 12.46 1.27 o 1 8 1 192.40 197.53 4.92 o 2 8 1 1.63 0.17 0.89 o 3 8 1 93.84 103.63 2.61 o 4 8 1 0.15 -0.04 0.79 o 5 8 1 42.83 43.19 1.64 o 6 8 1 27.39 29.37 1.78 o 7 8 1 5.72 9.18 1.51 o -6 9 1 49.48 58.67 2.61 o -5 9 1 20.92 24.87 1.73 o -4 9 1 25.48 26.49 1.81 o -3 9 1 122.79 135.57 4.09 o -2 9 1 36.89 34.21 1.48 o -1 9 1 22.60 22.92 1.54 o 0 9 1 48.34 47.52 2.04 o 1 9 1 4.21 4.63 1.38 o 2 9 1 14.41 18.95 1.62 o 3 9 1 23.32 23.20 1.98 o 4 9 1 2.22 1.95 1.00 o 5 9 1 101.50 121.34 3.10 o -14 0 2 12.59 9.78 2.35 o -13 0 2 158.07 160.12 6.38 o -12 0 2 55.49 57.14 3.19 o -11 0 2 226.73 213.21 7.44 o -10 0 2 142.07 149.81 5.53 o -9 0 2 1671.78 1708.79 47.66 o -8 0 2 0.96 0.36 0.78 o -7 0 2 101.50 93.33 3.47 o -6 0 2 256.24 304.43 9.08 o -5 0 2 8.34 3.91 0.66 o -4 0 2 626.10 690.47 19.29 o -3 0 2 1105.43 1069.77 29.45 o -2 0 2 853.70 922.78 25.40 o -1 0 2 3058.90 2889.28 93.07 o 0 0 2 616.78 675.20 13.19 o 1 0 2 6853.07 5790.54 731.03 o 2 0 2 234.57 254.37 6.89 o 3 0 2 666.34 735.76 20.59 o 4 0 2 722.72 733.92 20.65 o 5 0 2 19.05 19.05 1.32 o 6 0 2 163.02 161.86 5.51 o 7 0 2 644.90 649.95 18.93 o 8 0 2 179.83 189.67 6.60 o 9 0 2 472.59 466.88 14.30 o 10 0 2 275.40 285.33 9.56 o 11 0 2 17.28 18.29 1.94 o 12 0 2 0.42 2.43 1.80 o -14 1 2 6.65 6.53 1.49 o -13 1 2 0.12 0.56 1.14 o -12 1 2 145.87 168.46 4.54 o -11 1 2 5.25 3.67 0.97 o -10 1 2 55.39 53.12 2.06 o -9 1 2 88.92 94.72 2.67 o -8 1 2 51.01 49.13 1.64 o -7 1 2 339.28 367.40 7.74 o -6 1 2 394.63 419.18 10.60 o -5 1 2 4.70 7.41 1.26 o -4 1 2 226.74 228.24 6.74 o -3 1 2 2520.64 2418.88 39.45 o -2 1 2 213.74 196.15 7.34 o -1 1 2 3374.89 2985.94 79.60 o 0 1 2 784.82 735.62 10.26 o 1 1 2 23939.29 19619.52 308.76 o 2 1 2 449.89 469.45 7.66 o 3 1 2 79.63 89.47 1.49 o 4 1 2 10.25 9.36 0.52 o 5 1 2 380.69 414.23 12.15 o 6 1 2 35.99 42.30 1.52 o 7 1 2 6.67 5.27 1.82 o 8 1 2 99.55 100.19 2.89 o 9 1 2 117.99 121.87 3.40 o 10 1 2 23.54 20.69 1.41 o 11 1 2 0.14 0.48 1.43 o 12 1 2 1.63 0.90 1.27 o -14 2 2 13.65 17.43 2.84 o -13 2 2 8.80 5.59 1.78 o -12 2 2 43.74 45.25 2.02 o -11 2 2 161.11 162.65 4.29 o -10 2 2 32.21 26.91 1.35 o -9 2 2 188.57 193.16 4.63 o -8 2 2 84.33 83.08 2.35 o -7 2 2 1.24 0.43 0.47 o -6 2 2 280.39 130.16 4.27 o -5 2 2 1326.13 1418.70 22.87 o -4 2 2 219.46 249.53 3.69 o -3 2 2 96.89 94.75 1.52 o -2 2 2 962.17 979.39 12.15 o -1 2 2 4.34 8.02 0.25 o 0 2 2 1393.96 1421.16 27.59 o 1 2 2 1123.19 1177.77 18.72 o 2 2 2 257.72 294.12 4.92 o 3 2 2 1734.78 1851.21 25.62 o 4 2 2 870.67 931.25 13.10 o 5 2 2 139.27 139.83 2.68 o 6 2 2 200.15 198.68 6.19 o 7 2 2 359.29 369.07 8.00 o 8 2 2 94.75 93.29 2.75 o 9 2 2 0.02 -0.33 0.78 o 10 2 2 64.72 61.08 3.01 o 11 2 2 34.45 33.57 2.60 o 12 2 2 1.88 0.61 1.29 o -13 3 2 19.45 23.82 2.77 o -12 3 2 198.05 204.01 7.04 o -11 3 2 21.47 28.41 1.95 o -10 3 2 0.36 0.66 0.79 o -9 3 2 10.57 11.89 1.60 o -8 3 2 17.70 13.67 1.24 o -7 3 2 43.94 43.97 1.07 o -6 3 2 1.98 2.06 0.36 o -5 3 2 696.61 731.30 10.36 o -4 3 2 505.78 534.45 7.62 o -3 3 2 2.19 2.97 0.70 o -2 3 2 163.56 151.54 2.08 o -1 3 2 304.46 334.38 4.31 o 0 3 2 27.52 28.91 0.69 o 1 3 2 612.77 582.99 9.42 o 2 3 2 3.23 1.16 0.26 o 3 3 2 409.06 410.80 6.84 o 4 3 2 0.27 -0.24 0.44 o 5 3 2 185.49 194.45 3.11 o 6 3 2 98.85 101.13 2.23 o 7 3 2 83.63 86.18 2.06 o 8 3 2 83.91 73.95 1.96 o 9 3 2 33.34 27.99 3.12 o 10 3 2 18.22 20.31 2.05 o 11 3 2 0.21 -0.86 1.66 o 12 3 2 1.85 1.64 1.72 o -13 4 2 9.62 12.49 2.31 o -12 4 2 2.72 1.32 1.62 o -11 4 2 157.00 156.01 6.06 o -10 4 2 128.07 133.25 5.21 o -9 4 2 60.33 62.70 3.03 o -8 4 2 147.40 154.23 3.07 o -7 4 2 1024.52 1004.60 14.26 o -6 4 2 18.63 16.15 0.63 o -5 4 2 303.66 315.16 4.71 o -4 4 2 261.52 277.45 3.73 o -3 4 2 132.36 135.10 1.95 o -2 4 2 0.05 0.38 0.21 o -1 4 2 543.96 611.50 8.57 o 0 4 2 351.31 379.46 6.34 o 1 4 2 42.68 35.69 0.97 o 2 4 2 78.12 78.33 1.56 o 4 4 2 14.92 14.75 0.72 o 5 4 2 2.72 3.02 0.92 o 6 4 2 121.60 122.57 3.28 o 7 4 2 33.60 27.27 1.45 o 8 4 2 2.21 0.97 0.87 o 9 4 2 35.66 31.70 1.66 o 10 4 2 0.17 1.74 1.54 o 11 4 2 12.65 9.22 2.17 o 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