#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/19/2211980.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_2211980_Fobs loop_ _publ_author_name 'Li, Yi-Tao' 'Li, Juan' 'Wen, Li-Li' _publ_section_title ; Diethyl 6-(2-hydroxyethyl)-1,4-dioxo-2,2a,3,4,6,7-hexahydro-1H,5H-2,3,4a,6,7a-pentaazacyclopenta[cd]indene-2a,7b-dicarboxylate ; _journal_coeditor_code XU2178 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o287 _journal_page_last o288 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.793 _cell_angle_gamma 90.000 _cell_length_a 17.8674 _cell_length_b 11.8712 _cell_length_c 8.8912 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8113 _[local]_cod_data_source_file xu2178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060616bm in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.31 _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' 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 25061.67 0.06 0.94 o 4 0 0 11229.04 0.00 1.56 o 12 0 0 52.06 3.43 6.43 o 14 0 0 65.20 54.35 21.72 o 16 0 0 425.46 404.94 46.68 o 18 0 0 25.36 55.66 27.08 o 1 1 0 919.48 762.65 15.96 o 3 1 0 5383.95 5682.59 232.61 o 5 1 0 5076.81 5269.61 56.66 o 7 1 0 589.19 608.21 22.96 o 9 1 0 450.44 451.36 22.72 o 11 1 0 341.60 331.37 22.22 o 13 1 0 607.12 622.85 33.31 o 15 1 0 45.04 65.48 13.97 o 17 1 0 78.39 123.18 24.14 o 0 2 0 21315.66 25498.27 157.26 o 2 2 0 8385.87 8834.67 180.35 o 4 2 0 7272.36 7411.05 307.85 o 6 2 0 5276.16 5348.31 138.00 o 8 2 0 1407.42 1462.62 69.61 o 10 2 0 526.54 638.18 26.90 o 12 2 0 359.73 380.90 20.67 o 14 2 0 259.01 225.59 19.67 o 16 2 0 39.83 37.47 15.54 o 18 2 0 47.47 49.42 28.08 o 1 3 0 2844.42 3165.22 73.74 o 3 3 0 7917.66 8556.36 156.56 o 5 3 0 4663.96 5377.54 118.49 o 7 3 0 856.43 1062.41 36.69 o 9 3 0 2270.47 2266.38 85.24 o 11 3 0 300.20 334.88 18.42 o 13 3 0 197.67 175.06 22.08 o 15 3 0 0.15 2.06 10.49 o 17 3 0 40.86 37.64 18.18 o 19 3 0 38.72 29.76 21.25 o 0 4 0 128.07 141.14 43.92 o 2 4 0 97.65 97.09 5.35 o 4 4 0 1879.48 2038.14 27.29 o 6 4 0 4948.21 5643.38 94.15 o 8 4 0 2842.89 2968.65 88.71 o 10 4 0 173.64 167.65 12.33 o 12 4 0 680.88 672.83 29.86 o 14 4 0 172.35 176.30 26.17 o 16 4 0 122.02 108.75 24.36 o 18 4 0 174.87 119.38 28.18 o 1 5 0 225.30 162.22 35.89 o 3 5 0 2663.16 3010.05 39.74 o 5 5 0 1962.15 2255.26 34.61 o 7 5 0 325.51 361.28 14.30 o 9 5 0 674.96 717.26 22.06 o 11 5 0 309.76 311.81 21.82 o 13 5 0 584.13 519.09 43.68 o 15 5 0 85.74 74.61 20.78 o 17 5 0 53.94 60.66 22.72 o 0 6 0 429.89 310.89 69.38 o 2 6 0 183.22 207.49 8.82 o 4 6 0 844.08 835.00 17.45 o 6 6 0 487.09 574.99 20.22 o 8 6 0 9.94 10.42 4.17 o 10 6 0 269.97 266.77 20.24 o 12 6 0 126.46 104.48 21.41 o 14 6 0 230.70 215.83 30.91 o 16 6 0 157.32 151.41 30.11 o 18 6 0 34.45 41.72 23.39 o 1 7 0 19.77 16.91 3.71 o 3 7 0 1298.73 1316.42 23.30 o 5 7 0 705.79 751.96 18.16 o 7 7 0 131.19 168.82 12.65 o 9 7 0 65.53 69.34 16.16 o 11 7 0 390.72 404.36 33.20 o 13 7 0 507.93 505.21 39.70 o 15 7 0 14.13 37.26 18.67 o 17 7 0 8.38 0.00 17.40 o 0 8 0 399.39 356.71 89.69 o 2 8 0 569.98 494.44 42.03 o 4 8 0 335.30 366.44 15.26 o 6 8 0 206.94 194.47 13.99 o 8 8 0 125.03 110.48 23.96 o 10 8 0 61.52 54.12 16.52 o 12 8 0 83.66 47.08 17.82 o 14 8 0 141.15 161.38 31.48 o 16 8 0 38.31 37.18 20.02 o 1 9 0 355.36 303.11 13.23 o 3 9 0 77.63 76.00 8.44 o 5 9 0 74.48 76.32 10.93 o 7 9 0 337.70 306.76 30.87 o 9 9 0 503.00 418.93 34.62 o 11 9 0 40.92 42.30 18.19 o 13 9 0 25.17 31.39 18.58 o 15 9 0 3.51 0.00 17.06 o 0 10 0 297.14 129.87 73.44 o 2 10 0 509.90 538.28 20.61 o 4 10 0 515.01 511.53 23.51 o 6 10 0 264.38 237.41 28.83 o 8 10 0 97.11 110.11 22.79 o 10 10 0 14.83 20.74 14.06 o 12 10 0 8.41 0.00 9.79 o 14 10 0 14.40 0.34 18.81 o 1 11 0 165.69 168.38 12.99 o 3 11 0 49.15 54.68 11.06 o 5 11 0 1.43 11.44 10.50 o 7 11 0 103.22 95.52 21.47 o 9 11 0 11.80 14.70 13.05 o 11 11 0 49.90 57.28 20.08 o 13 11 0 3.16 8.37 12.30 o 0 12 0 222.33 81.32 129.80 o 2 12 0 16.21 5.55 7.81 o 4 12 0 96.23 112.34 18.95 o 6 12 0 31.18 34.12 16.06 o 8 12 0 98.88 118.36 26.60 o 10 12 0 38.13 28.00 25.46 o 1 13 0 35.99 25.90 22.65 o 3 13 0 90.15 89.68 18.43 o 5 13 0 41.36 35.74 17.36 o 7 13 0 15.84 31.78 18.03 o 9 13 0 17.10 47.18 17.54 o 2 14 0 21.57 55.10 28.52 o 4 14 0 13.36 29.70 18.34 o -19 1 1 278.15 319.36 37.71 o -17 1 1 247.23 203.12 58.91 o -15 1 1 196.12 241.52 26.56 o -13 1 1 401.51 334.44 20.81 o -11 1 1 1074.01 1120.36 37.80 o -9 1 1 3563.24 3127.11 45.21 o -7 1 1 636.89 550.21 16.51 o -5 1 1 5357.44 5441.43 60.14 o -3 1 1 21613.77 22601.06 589.58 o -1 1 1 13915.21 15280.95 659.68 o 1 1 1 1634.59 2011.87 98.61 o 3 1 1 14647.66 15438.86 381.99 o 5 1 1 12829.34 14240.16 198.38 o 7 1 1 607.06 608.28 26.09 o 9 1 1 123.27 98.60 14.00 o 11 1 1 309.55 286.49 22.36 o 13 1 1 402.50 366.42 27.66 o 15 1 1 229.59 105.74 145.68 o 17 1 1 15.13 0.00 18.97 o -18 2 1 40.97 56.31 19.28 o -16 2 1 441.06 489.36 35.76 o -14 2 1 1154.67 1116.04 47.28 o -12 2 1 89.62 83.61 14.85 o -10 2 1 2618.99 2500.69 73.14 o -8 2 1 1168.09 1073.39 25.29 o -6 2 1 302.84 357.41 15.32 o -4 2 1 5923.29 6079.52 183.40 o -2 2 1 9227.26 9071.32 207.22 o 0 2 1 1212.57 1215.80 49.60 o 2 2 1 354.35 347.43 10.47 o 4 2 1 3167.30 1993.89 537.27 o 6 2 1 683.41 317.65 197.74 o 8 2 1 1733.98 958.63 616.63 o 10 2 1 190.17 124.78 26.39 o 12 2 1 475.32 473.65 29.30 o 14 2 1 7.30 7.92 9.15 o 16 2 1 213.00 208.60 30.03 o 18 2 1 163.25 201.82 48.68 o -19 3 1 43.47 63.71 30.64 o -17 3 1 36.20 41.09 16.30 o -15 3 1 374.74 353.02 31.42 o -13 3 1 629.01 577.28 34.48 o -11 3 1 256.81 344.57 17.25 o -9 3 1 4315.58 4615.29 101.95 o -7 3 1 1484.69 1634.41 56.17 o -5 3 1 1309.96 1459.55 28.90 o -3 3 1 3143.97 3417.00 52.47 o -1 3 1 11149.39 12099.09 275.53 o 1 3 1 21704.68 23569.75 596.80 o 3 3 1 2331.64 1884.21 275.69 o 5 3 1 362.55 402.88 11.92 o 7 3 1 629.91 705.99 27.84 o 9 3 1 742.57 717.73 22.28 o 11 3 1 856.58 869.88 27.11 o 13 3 1 340.67 259.10 21.59 o 15 3 1 92.50 71.88 20.43 o 17 3 1 257.33 239.45 34.44 o -18 4 1 55.49 84.31 33.95 o -16 4 1 0.12 1.00 15.13 o -14 4 1 410.75 403.81 30.89 o -12 4 1 761.81 803.68 54.48 o -10 4 1 166.61 173.24 19.00 o -8 4 1 461.36 505.75 16.71 o -6 4 1 4073.07 3477.34 922.63 o -4 4 1 1146.32 1190.01 25.60 o -2 4 1 1598.02 1747.31 39.46 o 0 4 1 589.03 517.40 92.69 o 2 4 1 1001.16 839.03 145.37 o 4 4 1 1379.35 1446.13 34.28 o 6 4 1 1129.37 1089.30 23.41 o 8 4 1 1002.55 1073.07 26.07 o 10 4 1 651.98 627.58 22.44 o 12 4 1 125.36 121.21 16.15 o 14 4 1 62.90 48.10 16.18 o 16 4 1 60.56 37.81 24.81 o 18 4 1 12.31 21.90 19.95 o -19 5 1 13.60 23.65 20.04 o -17 5 1 10.20 12.60 15.26 o -15 5 1 21.18 25.07 14.71 o -13 5 1 690.08 608.33 36.31 o -11 5 1 153.80 149.81 19.76 o -9 5 1 145.47 108.42 12.81 o -7 5 1 1718.37 1710.94 46.64 o -5 5 1 747.63 737.64 34.33 o -3 5 1 2879.71 2953.81 33.29 o -1 5 1 532.40 536.12 12.47 o 1 5 1 591.52 567.42 12.63 o 3 5 1 1216.78 1286.65 19.00 o 5 5 1 296.80 334.14 10.65 o 7 5 1 87.64 81.69 8.60 o 9 5 1 282.11 283.62 19.46 o 11 5 1 257.17 203.75 26.28 o 13 5 1 183.27 188.27 28.27 o 15 5 1 24.46 24.00 16.54 o 17 5 1 11.10 8.09 18.33 o -18 6 1 9.39 5.57 17.44 o -16 6 1 7.24 2.39 14.14 o -14 6 1 195.24 187.13 28.54 o -12 6 1 39.68 44.93 11.35 o -10 6 1 324.62 296.53 20.29 o -8 6 1 204.09 251.80 19.50 o -6 6 1 620.15 537.27 113.92 o -4 6 1 888.40 965.50 20.08 o -2 6 1 276.87 280.71 10.14 o 0 6 1 219.50 173.71 30.67 o 2 6 1 316.94 239.67 42.59 o 4 6 1 64.10 66.79 6.08 o 6 6 1 265.03 260.68 10.67 o 8 6 1 59.18 43.98 9.51 o 10 6 1 807.02 814.84 48.43 o 12 6 1 774.91 753.57 46.11 o 14 6 1 40.66 31.63 17.14 o 16 6 1 20.14 35.54 21.18 o -17 7 1 96.24 97.96 26.82 o -15 7 1 18.38 24.39 16.52 o -13 7 1 121.90 130.15 24.02 o -11 7 1 92.84 101.81 15.29 o -9 7 1 77.79 77.62 10.35 o -7 7 1 5.96 12.63 4.90 o -5 7 1 713.17 693.06 20.59 o -3 7 1 518.26 503.82 14.64 o -1 7 1 651.97 682.24 18.48 o 1 7 1 260.03 256.83 10.54 o 3 7 1 936.20 991.56 20.07 o 5 7 1 1269.29 1302.93 44.59 o 7 7 1 372.22 395.79 21.91 o 9 7 1 273.74 280.24 30.09 o 11 7 1 339.05 317.49 34.30 o 13 7 1 240.95 262.96 35.01 o 15 7 1 312.57 303.89 39.61 o -16 8 1 7.31 8.82 17.13 o -14 8 1 10.38 0.00 13.25 o -12 8 1 225.53 194.07 28.92 o -10 8 1 187.80 158.56 17.94 o -8 8 1 349.70 336.10 18.17 o -6 8 1 219.33 152.50 49.80 o -4 8 1 45.50 51.73 7.10 o -2 8 1 249.46 261.93 11.70 o 0 8 1 107.94 103.28 18.00 o 2 8 1 118.86 113.61 8.83 o 4 8 1 7.88 12.16 4.80 o 6 8 1 83.40 88.73 11.68 o 8 8 1 590.29 528.96 36.95 o 10 8 1 654.60 628.42 42.56 o 12 8 1 24.46 37.90 17.66 o 14 8 1 10.42 21.35 18.19 o -15 9 1 47.17 41.62 30.67 o -13 9 1 58.43 70.55 21.89 o -11 9 1 25.74 24.77 14.21 o -9 9 1 122.84 105.81 16.00 o -7 9 1 50.58 58.99 10.19 o -5 9 1 83.59 56.97 15.14 o -3 9 1 70.22 75.54 8.28 o -1 9 1 67.58 72.05 11.14 o 1 9 1 137.21 116.19 16.79 o 3 9 1 185.92 185.31 13.24 o 5 9 1 37.86 35.04 8.50 o 7 9 1 345.05 395.71 34.04 o 9 9 1 9.07 0.00 10.29 o 11 9 1 63.10 47.00 18.29 o 13 9 1 3.70 4.06 15.56 o -14 10 1 18.65 6.57 14.84 o -12 10 1 66.74 73.20 21.81 o -10 10 1 193.82 171.85 27.95 o -8 10 1 315.30 345.76 36.10 o -6 10 1 71.53 58.59 10.77 o -4 10 1 278.87 325.19 19.70 o -2 10 1 87.94 92.33 9.89 o 0 10 1 631.77 559.81 31.96 o 2 10 1 140.05 121.47 14.31 o 4 10 1 232.85 243.42 22.99 o 6 10 1 102.62 116.94 18.23 o 8 10 1 54.40 54.04 23.71 o 10 10 1 1.37 9.42 11.71 o 12 10 1 31.85 27.19 17.24 o -13 11 1 52.03 34.66 16.92 o -11 11 1 4.82 15.24 13.32 o -9 11 1 1.88 2.11 11.02 o -7 11 1 96.95 95.87 21.20 o -5 11 1 98.27 44.03 32.92 o -3 11 1 396.31 427.70 20.98 o -1 11 1 530.81 509.59 27.49 o 1 11 1 111.87 60.20 30.82 o 3 11 1 77.68 103.90 17.24 o 5 11 1 188.72 183.61 23.07 o 7 11 1 183.24 161.98 27.50 o 9 11 1 85.49 79.64 21.83 o 11 11 1 5.22 0.00 10.66 o -12 12 1 79.30 92.29 23.88 o -10 12 1 61.72 75.15 21.71 o -8 12 1 33.50 36.72 17.60 o -6 12 1 64.73 69.74 19.63 o -4 12 1 59.49 48.25 18.02 o -2 12 1 313.24 306.01 22.46 o 0 12 1 289.52 258.65 25.14 o 2 12 1 82.75 76.50 16.35 o 4 12 1 38.79 37.12 13.42 o 6 12 1 40.12 35.87 13.82 o 8 12 1 26.09 52.14 18.75 o 10 12 1 2.41 10.47 23.53 o -9 13 1 12.80 0.58 12.46 o -7 13 1 24.63 34.48 22.75 o -5 13 1 243.55 297.71 35.96 o -3 13 1 175.41 156.74 22.07 o -1 13 1 314.19 327.98 35.84 o 1 13 1 75.71 86.04 23.68 o 3 13 1 40.11 44.07 15.17 o 5 13 1 110.36 107.62 20.64 o 7 13 1 49.01 34.41 17.23 o -6 14 1 53.53 60.47 21.91 o -4 14 1 57.79 82.72 24.42 o -2 14 1 31.08 44.56 27.89 o 0 14 1 80.60 122.19 41.31 o 2 14 1 81.15 107.57 27.24 o 4 14 1 52.02 64.47 17.69 o -20 0 2 229.65 252.80 52.29 o -18 0 2 153.75 223.10 44.49 o -16 0 2 1269.01 1232.24 78.38 o -14 0 2 238.99 224.48 21.95 o -12 0 2 190.17 200.25 24.03 o -10 0 2 1777.65 1801.97 65.65 o -8 0 2 1460.81 1443.60 35.06 o -6 0 2 4976.50 5338.26 316.26 o -4 0 2 8725.02 8265.70 101.72 o -2 0 2 416.67 393.53 33.45 o 0 0 2 6718.72 7938.22 355.89 o 2 0 2 1577.87 2068.01 79.16 o 4 0 2 11101.17 11799.86 95.32 o 6 0 2 4165.31 5360.49 110.02 o 8 0 2 1381.83 1420.90 42.70 o 10 0 2 380.76 406.70 26.34 o 12 0 2 110.88 112.53 18.45 o 14 0 2 474.71 400.57 46.18 o 16 0 2 51.71 39.94 24.46 o -21 1 2 11.74 16.97 18.71 o -19 1 2 4.90 9.65 13.95 o -17 1 2 393.11 441.74 35.79 o -15 1 2 330.17 329.69 27.62 o -13 1 2 805.39 738.55 26.93 o -11 1 2 740.21 761.01 24.23 o -9 1 2 1726.36 1886.12 34.83 o -7 1 2 1380.17 1399.90 56.29 o -5 1 2 12722.40 13408.30 79.97 o -3 1 2 3656.15 4048.30 135.26 o -1 1 2 2238.28 2633.38 113.22 o 1 1 2 197.24 198.27 8.06 o 3 1 2 117.34 66.61 17.47 o 5 1 2 2.28 3.65 2.88 o 7 1 2 161.34 152.44 13.46 o 9 1 2 7.38 1.09 4.20 o 11 1 2 197.49 215.36 19.11 o 13 1 2 9.97 12.58 8.30 o 15 1 2 14.13 18.93 12.39 o 17 1 2 53.40 24.52 31.26 o -20 2 2 67.08 98.61 24.91 o -18 2 2 15.21 6.86 19.10 o -16 2 2 459.34 444.38 33.70 o -14 2 2 193.40 177.90 24.49 o -12 2 2 405.34 365.40 18.19 o -10 2 2 375.61 382.66 16.19 o -8 2 2 3060.50 3137.44 86.56 o -6 2 2 1534.40 1787.07 32.57 o -4 2 2 8088.86 8801.72 203.85 o 0 2 2 2582.82 2952.84 184.85 o 2 2 2 4300.06 4552.73 190.66 o 4 2 2 5675.73 6752.05 108.47 o 6 2 2 728.38 666.53 30.19 o 8 2 2 820.39 610.75 25.05 o 10 2 2 145.42 142.60 15.90 o 12 2 2 90.77 100.75 14.88 o 14 2 2 228.52 272.57 24.37 o 16 2 2 51.86 29.89 26.96 o -19 3 2 83.65 110.15 24.69 o -17 3 2 209.85 228.63 29.19 o -15 3 2 537.76 499.34 34.68 o -13 3 2 149.85 161.56 21.50 o -11 3 2 1945.04 2057.78 56.22 o -9 3 2 1540.86 1685.55 31.55 o -7 3 2 743.71 783.38 23.95 o -5 3 2 1586.87 1416.01 48.88 o -3 3 2 7157.89 7531.35 197.66 o -1 3 2 1733.73 1809.72 68.87 o 1 3 2 4099.93 4679.43 108.65 o 3 3 2 268.33 309.93 17.38 o 5 3 2 401.88 374.28 11.98 o 7 3 2 754.49 614.67 19.29 o 9 3 2 47.16 61.93 10.98 o 11 3 2 167.83 159.22 27.09 o 13 3 2 239.03 140.13 94.72 o 15 3 2 34.05 19.34 16.72 o 17 3 2 28.92 15.91 27.46 o -20 4 2 13.10 18.72 30.33 o -18 4 2 5.46 13.48 15.89 o -16 4 2 579.22 564.09 38.72 o -14 4 2 124.11 163.88 25.21 o -12 4 2 342.77 297.56 24.44 o -10 4 2 880.06 866.77 62.78 o -8 4 2 413.89 347.57 17.89 o -6 4 2 135.06 162.86 12.33 o -4 4 2 7038.38 7553.43 144.05 o -2 4 2 3930.46 4229.40 118.89 o 0 4 2 2065.20 2119.07 52.43 o 2 4 2 5812.50 6667.96 172.29 o 4 4 2 1008.39 1237.01 28.39 o 6 4 2 1310.76 1233.89 38.66 o 8 4 2 1541.15 835.88 557.52 o 10 4 2 819.90 596.70 153.83 o 12 4 2 94.28 106.90 16.79 o 14 4 2 28.67 14.00 14.40 o 16 4 2 58.86 62.90 23.22 o -19 5 2 39.20 40.75 32.89 o -17 5 2 13.98 25.32 16.09 o -15 5 2 29.97 29.96 13.70 o -13 5 2 0.32 16.49 10.60 o -11 5 2 113.63 162.15 20.36 o -9 5 2 150.37 149.78 14.52 o -7 5 2 414.52 425.93 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