#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217420.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_2217420_Fobs loop_ _publ_author_name 'Jian, Fang-Fang' 'Jiang, Ming-Na' 'Ren, Xiao-Yan' 'Huang, Li-Hua' _publ_section_title ; 3-(2-Pyridyl)-N-p-tolylindolizin-1-amine ; _journal_coeditor_code BQ2055 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o386 _journal_volume 64 _journal_year 2008 _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 95.410 _cell_angle_gamma 90.000 _cell_length_a 11.0900 _cell_length_b 11.1400 _cell_length_c 51.0600 _exptl_crystal_F_000 2528.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bq2055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 630.77 _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 0 729.41 773.09 41.37 o 4 0 0 1602.66 1713.86 86.51 o 6 0 0 139.36 125.54 27.82 o 8 0 0 301.35 284.06 35.54 o 10 0 0 764.99 1012.13 144.54 o 12 0 0 130.53 111.38 75.16 o 1 1 0 513.67 441.76 21.88 o 3 1 0 105561.80 100401.07 1845.05 o 5 1 0 35.89 67.60 16.03 o 7 1 0 426.63 409.29 39.21 o 9 1 0 281.46 263.24 35.89 o 11 1 0 97.43 3.72 45.66 o 13 1 0 96.22 52.07 71.58 o 0 2 0 3313.14 2868.81 111.10 o 2 2 0 71657.85 69783.61 1245.71 o 4 2 0 25104.50 24416.99 403.73 o 6 2 0 2100.03 1893.92 87.64 o 8 2 0 371.52 422.82 49.17 o 10 2 0 110.33 69.45 37.83 o 12 2 0 21.81 29.45 51.33 o 1 3 0 16284.91 15585.28 294.07 o 3 3 0 57.28 53.84 14.14 o 5 3 0 959.06 1052.02 89.98 o 7 3 0 325.59 347.68 51.04 o 9 3 0 298.28 272.04 32.83 o 11 3 0 132.24 90.37 46.90 o 0 4 0 8089.07 7667.22 224.80 o 2 4 0 1564.02 1383.80 46.58 o 4 4 0 2373.52 2362.88 70.46 o 6 4 0 463.52 529.10 31.60 o 8 4 0 138.20 176.63 29.45 o 10 4 0 205.13 270.02 59.58 o 12 4 0 18.98 91.81 56.07 o 1 5 0 2009.89 2344.56 68.12 o 3 5 0 597.08 495.10 46.14 o 5 5 0 344.00 350.41 30.40 o 7 5 0 579.18 603.78 42.57 o 9 5 0 769.38 820.71 67.05 o 11 5 0 9.09 54.01 46.03 o 0 6 0 175.52 202.26 34.23 o 2 6 0 257.71 229.31 24.03 o 4 6 0 161.68 186.35 24.17 o 6 6 0 1962.59 2080.87 70.92 o 8 6 0 514.36 550.82 47.44 o 10 6 0 75.49 35.06 40.68 o 1 7 0 47.49 21.72 29.29 o 3 7 0 180.45 204.12 44.62 o 5 7 0 1010.53 1105.39 90.41 o 7 7 0 38.06 91.32 28.09 o 9 7 0 116.27 85.32 41.36 o 11 7 0 19.61 55.92 53.44 o 0 8 0 264.36 354.65 64.92 o 2 8 0 2660.57 2469.94 75.07 o 4 8 0 694.73 689.33 45.70 o 6 8 0 2032.70 1983.69 75.60 o 8 8 0 486.37 471.63 48.13 o 10 8 0 0.40 6.52 40.72 o 1 9 0 297.30 390.63 71.29 o 3 9 0 1286.79 1303.98 73.36 o 5 9 0 10.64 30.69 23.73 o 7 9 0 1.65 -6.44 26.88 o 9 9 0 22.75 -8.38 65.27 o 0 10 0 677.01 727.48 108.32 o 2 10 0 32.85 71.37 28.16 o 4 10 0 382.75 420.40 67.53 o 6 10 0 24.29 43.82 30.00 o 8 10 0 176.83 224.81 48.79 o 1 11 0 65.21 7.50 44.57 o 3 11 0 1.55 45.78 30.58 o 5 11 0 36.93 30.51 46.97 o 7 11 0 6.38 48.76 40.39 o 0 12 0 0.51 -32.80 71.40 o 2 12 0 25.15 109.84 48.95 o 4 12 0 8.92 -12.14 32.02 o 1 13 0 35.17 -69.64 53.35 o -13 1 1 65.93 32.90 113.43 o -11 1 1 307.55 280.41 75.51 o -9 1 1 373.82 390.77 36.82 o -7 1 1 172.06 158.84 24.32 o -5 1 1 1118.32 1131.56 43.76 o -3 1 1 77775.99 75591.48 1663.88 o -1 1 1 677.84 642.59 24.52 o 1 1 1 2048.11 1954.27 52.79 o 3 1 1 28736.88 26440.06 499.50 o 5 1 1 1231.94 1165.76 45.84 o 7 1 1 293.22 287.16 29.38 o 9 1 1 1212.03 1163.42 65.24 o 11 1 1 33.47 88.13 52.64 o 13 1 1 8.22 -92.31 74.99 o -12 2 1 147.46 186.84 62.29 o -10 2 1 1044.78 1115.24 80.48 o -8 2 1 9.56 68.78 23.73 o -6 2 1 5152.52 5270.64 114.48 o -4 2 1 14033.59 14027.58 242.25 o -2 2 1 176605.63 174518.98 3090.65 o 0 2 1 44609.69 43104.37 942.30 o 2 2 1 48867.62 47325.82 850.29 o 4 2 1 6537.77 6663.15 150.53 o 6 2 1 1065.62 1156.97 55.07 o 8 2 1 1.50 45.19 21.86 o 10 2 1 352.17 349.89 52.94 o 12 2 1 5.86 95.84 55.38 o -11 3 1 268.60 170.67 78.92 o -9 3 1 1316.71 1340.51 76.19 o -7 3 1 1486.51 1503.88 51.50 o -5 3 1 6769.12 6576.57 130.62 o -3 3 1 229.05 202.97 25.69 o -1 3 1 65925.22 64583.00 1156.90 o 1 3 1 366.96 310.15 25.56 o 3 3 1 193.94 197.11 19.48 o 5 3 1 4878.50 4998.24 97.55 o 7 3 1 545.34 606.63 58.83 o 9 3 1 198.91 197.32 51.24 o 11 3 1 11.36 8.06 42.07 o -12 4 1 112.54 92.05 56.95 o -10 4 1 273.78 289.94 57.53 o -8 4 1 1246.59 1183.30 90.13 o -6 4 1 1643.18 1722.72 52.69 o -4 4 1 5396.70 5443.33 127.89 o -2 4 1 1498.24 1420.89 75.20 o 0 4 1 390.68 377.80 20.94 o 2 4 1 1880.75 1977.09 57.86 o 4 4 1 1107.46 1126.73 42.51 o 6 4 1 8781.27 9193.90 163.99 o 8 4 1 3083.54 2775.85 91.40 o 10 4 1 1433.86 1439.60 113.09 o 12 4 1 337.68 521.02 127.44 o -11 5 1 19.30 -2.38 47.06 o -9 5 1 140.17 106.26 37.98 o -7 5 1 1592.74 1626.29 63.64 o -5 5 1 257.85 249.88 29.19 o -3 5 1 434.16 518.29 78.91 o -1 5 1 875.10 840.40 38.70 o 1 5 1 4537.10 4195.60 90.30 o 3 5 1 47.24 92.28 16.82 o 5 5 1 155.39 210.81 46.21 o 7 5 1 130.94 174.18 27.69 o 9 5 1 465.52 535.80 80.04 o 11 5 1 163.90 182.67 59.72 o -10 6 1 107.24 132.12 42.90 o -8 6 1 1468.27 1495.51 92.34 o -6 6 1 452.81 527.11 40.55 o -4 6 1 362.59 434.85 36.97 o -2 6 1 1465.02 1636.18 59.09 o 0 6 1 321.06 365.83 42.86 o 2 6 1 655.24 587.48 34.16 o 4 6 1 1053.39 1137.97 49.55 o 6 6 1 1056.16 1150.82 55.35 o 8 6 1 87.99 119.56 31.81 o 10 6 1 69.61 76.19 54.08 o -11 7 1 89.95 93.04 56.70 o -9 7 1 0.77 15.82 35.28 o -7 7 1 19.32 9.20 25.10 o -5 7 1 794.51 726.24 45.47 o -3 7 1 903.74 944.45 47.04 o -1 7 1 6.09 8.34 15.23 o 1 7 1 497.46 534.14 34.77 o 3 7 1 36.44 -0.10 19.33 o 5 7 1 698.90 627.29 42.80 o 7 7 1 176.20 193.44 32.71 o 9 7 1 45.26 38.49 51.11 o 11 7 1 32.23 54.47 52.02 o -10 8 1 29.29 15.23 40.74 o -8 8 1 79.87 52.85 31.87 o -6 8 1 792.12 817.05 68.80 o -4 8 1 279.36 224.82 30.26 o -2 8 1 109.77 97.18 34.97 o 0 8 1 415.23 424.81 50.49 o 2 8 1 1612.06 1536.25 59.08 o 4 8 1 389.61 400.35 63.00 o 6 8 1 473.79 475.77 43.47 o 8 8 1 42.23 52.78 29.57 o 10 8 1 38.03 -16.48 49.00 o -9 9 1 16.06 10.24 37.57 o -7 9 1 9.63 -11.72 25.29 o -5 9 1 148.46 155.49 30.54 o -3 9 1 436.91 415.00 38.92 o -1 9 1 970.84 1019.45 79.94 o 1 9 1 60.74 41.08 26.32 o 3 9 1 2921.52 2919.02 88.60 o 5 9 1 179.93 173.43 50.16 o 7 9 1 66.94 37.27 29.97 o 9 9 1 2.72 -56.71 37.81 o -8 10 1 31.39 2.74 36.37 o -6 10 1 224.27 215.99 37.85 o -4 10 1 52.87 123.03 34.63 o -2 10 1 271.63 283.94 62.01 o 0 10 1 1001.20 1048.79 88.90 o 2 10 1 191.55 252.19 38.61 o 4 10 1 368.01 369.88 93.30 o 6 10 1 69.17 66.59 29.65 o 8 10 1 3.16 48.47 37.41 o -7 11 1 4.73 24.25 33.23 o -5 11 1 16.20 35.59 46.85 o -3 11 1 67.56 60.15 30.96 o -1 11 1 147.59 124.25 58.08 o 1 11 1 98.88 100.10 48.49 o 3 11 1 148.89 118.33 44.80 o 5 11 1 205.67 179.04 39.57 o 7 11 1 180.04 192.93 42.45 o -4 12 1 76.81 176.61 43.23 o -2 12 1 35.86 25.80 78.41 o 0 12 1 193.34 183.86 59.87 o 2 12 1 114.07 153.53 56.25 o 4 12 1 71.73 91.75 44.16 o -1 13 1 69.74 60.45 59.15 o 1 13 1 7.90 -34.24 50.09 o -12 0 2 44.92 124.36 79.95 o -10 0 2 527.14 297.61 87.13 o -8 0 2 1878.82 1933.98 75.93 o -6 0 2 2400.84 2726.41 136.44 o -4 0 2 9294.77 9161.89 324.54 o -2 0 2 200977.25 225884.19 6958.69 o 2 0 2 8547.14 7886.38 259.25 o 4 0 2 4731.84 5170.73 190.79 o 6 0 2 253.99 271.82 28.12 o 8 0 2 562.62 498.05 43.23 o 10 0 2 200.52 113.43 76.87 o 12 0 2 100.22 -7.52 78.24 o -13 1 2 14.85 20.28 59.73 o -11 1 2 319.38 360.08 74.65 o -9 1 2 1532.23 1487.70 73.36 o -7 1 2 76.27 62.31 18.02 o -5 1 2 1765.83 1834.88 58.49 o -3 1 2 15728.35 14824.69 283.33 o -1 1 2 2307.46 2100.39 59.38 o 1 1 2 527.23 522.23 19.54 o 3 1 2 15654.53 14299.27 246.64 o 5 1 2 660.58 693.09 37.88 o 7 1 2 117.15 97.08 22.11 o 9 1 2 433.57 541.61 55.06 o 11 1 2 92.45 82.74 56.52 o 13 1 2 5.70 -9.96 59.18 o -12 2 2 35.50 100.56 79.60 o -10 2 2 144.08 185.14 37.09 o -8 2 2 4530.83 4203.08 111.60 o -6 2 2 2079.27 2211.62 71.67 o -4 2 2 1235.51 1245.56 44.18 o -2 2 2 19522.20 18944.59 351.45 o 0 2 2 57991.30 57795.66 1030.18 o 2 2 2 28793.71 27769.87 448.97 o 4 2 2 30109.35 28762.46 429.46 o 6 2 2 6355.19 6362.49 136.55 o 8 2 2 438.94 493.75 46.31 o 10 2 2 260.67 344.07 70.79 o 12 2 2 0.69 8.05 50.35 o -11 3 2 5.40 72.33 52.10 o -9 3 2 2188.05 2212.32 87.95 o -7 3 2 1167.49 1187.27 47.74 o -5 3 2 3203.00 3321.12 78.51 o -3 3 2 5.23 -5.65 9.76 o -1 3 2 131358.78 130854.94 2702.96 o 1 3 2 2680.64 2667.81 65.71 o 3 3 2 10.62 23.76 16.22 o 5 3 2 7009.56 6616.74 120.84 o 7 3 2 2292.82 2305.12 75.65 o 9 3 2 449.47 501.85 46.42 o 11 3 2 210.40 151.82 60.91 o -12 4 2 203.59 248.41 127.78 o -10 4 2 48.90 76.75 36.61 o -8 4 2 264.78 289.90 51.49 o -6 4 2 3500.58 3306.83 82.64 o -4 4 2 18177.68 18490.15 360.11 o -2 4 2 18388.70 18663.86 356.38 o 0 4 2 182.36 206.89 16.74 o 2 4 2 621.01 627.76 28.87 o 4 4 2 1396.60 1386.11 61.58 o 6 4 2 210.13 232.60 23.30 o 8 4 2 191.30 243.34 40.54 o 10 4 2 88.56 65.60 65.08 o 12 4 2 137.51 163.44 61.05 o -11 5 2 24.56 -22.34 44.21 o -9 5 2 276.76 280.64 40.69 o -7 5 2 297.19 307.16 45.27 o -5 5 2 21.29 13.59 17.34 o -3 5 2 3019.93 3045.31 114.42 o -1 5 2 2768.03 2566.63 72.46 o 1 5 2 10412.31 9884.89 180.52 o 3 5 2 579.71 626.63 33.41 o 5 5 2 495.38 560.58 55.88 o 7 5 2 100.49 111.72 25.08 o 9 5 2 302.14 320.74 47.58 o 11 5 2 178.24 153.60 58.11 o -10 6 2 0.22 34.56 38.42 o -8 6 2 931.92 1036.16 63.15 o -6 6 2 290.64 267.52 62.24 o -4 6 2 1126.73 1212.45 54.41 o -2 6 2 4732.09 4604.02 116.46 o 0 6 2 2634.39 2512.77 64.53 o 2 6 2 2044.69 2015.93 59.04 o 4 6 2 2180.30 2261.48 67.85 o 6 6 2 42.73 14.64 20.13 o 8 6 2 748.33 847.98 55.24 o 10 6 2 125.19 3.13 49.08 o -11 7 2 23.18 49.18 54.57 o -9 7 2 11.08 31.83 35.04 o -7 7 2 10.29 4.51 23.96 o -5 7 2 314.04 415.11 37.81 o -3 7 2 494.42 466.05 39.14 o -1 7 2 25.43 35.44 18.70 o 1 7 2 141.18 238.32 49.36 o 3 7 2 264.02 253.85 36.30 o 5 7 2 5.18 13.22 25.18 o 7 7 2 23.45 18.03 25.60 o 9 7 2 13.16 18.83 35.56 o 11 7 2 30.58 27.32 53.62 o -10 8 2 7.66 39.79 41.40 o -8 8 2 329.67 293.65 61.79 o -6 8 2 148.00 94.51 28.30 o -4 8 2 127.56 133.03 26.23 o -2 8 2 816.09 872.52 47.60 o 0 8 2 476.69 478.43 54.36 o 2 8 2 211.25 163.37 37.63 o 4 8 2 41.97 27.61 21.78 o 6 8 2 38.03 36.05 50.45 o 8 8 2 149.17 39.63 47.75 o 10 8 2 56.55 34.87 52.64 o -9 9 2 2.45 -9.64 37.04 o -7 9 2 87.69 80.32 42.85 o -5 9 2 983.22 996.71 59.22 o -3 9 2 205.28 196.90 30.01 o -1 9 2 806.70 762.35 70.67 o 1 9 2 671.91 694.77 71.62 o 3 9 2 417.44 429.56 54.86 o 5 9 2 645.25 669.54 49.57 o 7 9 2 13.92 19.55 27.59 o 9 9 2 16.83 -3.40 39.94 o -8 10 2 11.67 37.11 34.17 o -6 10 2 295.41 431.85 78.16 o -4 10 2 237.03 206.76 38.29 o -2 10 2 990.41 1058.60 83.59 o 0 10 2 1670.93 1826.68 109.80 o 2 10 2 287.83 205.58 37.61 o 4 10 2 52.94 58.14 29.28 o 6 10 2 75.80 66.72 30.48 o 8 10 2 93.27 122.42 48.86 o -7 11 2 2.72 34.25 34.52 o -5 11 2 9.88 34.79 33.27 o -3 11 2 395.68 382.03 48.70 o -1 11 2 7.50 48.60 43.54 o 1 11 2 329.93 276.11 101.65 o 3 11 2 100.06 57.08 44.70 o 5 11 2 12.44 48.17 32.24 o 7 11 2 7.85 6.53 32.14 o -4 12 2 169.57 230.37 68.19 o -2 12 2 131.38 180.52 62.69 o 0 12 2 437.10 296.03 83.54 o 2 12 2 30.56 -10.64 50.73 o 4 12 2 47.42 8.10 33.40 o -1 13 2 17.30 30.60 70.55 o 1 13 2 6.34 8.08 55.18 o -13 1 3 19.64 5.40 55.66 o -11 1 3 249.42 278.82 62.36 o -9 1 3 1448.02 1628.83 125.79 o -7 1 3 42.57 96.21 22.39 o -5 1 3 626.81 638.08 75.57 o -3 1 3 9875.58 9240.37 185.44 o -1 1 3 1186.16 1009.35 47.40 o 1 1 3 123.75 112.43 12.81 o 3 1 3 72326.98 67772.50 1100.50 o 5 1 3 2973.25 2987.70 83.47 o 7 1 3 236.50 243.24 33.39 o 9 1 3 1004.26 1207.50 175.82 o 11 1 3 435.07 363.12 90.03 o 13 1 3 90.16 101.28 182.44 o -12 2 3 79.02 107.90 54.14 o -10 2 3 544.71 568.83 51.21 o -8 2 3 881.08 983.02 83.45 o -6 2 3 1539.39 1581.13 55.61 o -4 2 3 255.02 217.11 21.77 o -2 2 3 5635.62 5154.09 108.51 o 0 2 3 16025.30 14387.83 266.44 o 2 2 3 1056.94 1020.07 39.38 o 4 2 3 9746.31 9282.83 153.34 o 6 2 3 10232.94 10676.24 206.51 o 8 2 3 26.35 10.01 32.47 o 10 2 3 2350.76 2477.50 146.93 o 12 2 3 27.45 19.13 50.80 o -11 3 3 212.62 276.82 62.74 o -9 3 3 1976.47 1935.89 86.02 o -7 3 3 643.34 668.46 40.18 o -5 3 3 442.94 552.34 40.84 o -3 3 3 316.02 338.09 23.72 o -1 3 3 20416.73 18714.94 349.74 o 1 3 3 2711.38 2357.54 66.99 o 3 3 3 147.10 124.99 14.54 o 5 3 3 1166.04 1276.37 54.42 o 7 3 3 3438.37 3427.53 81.65 o 9 3 3 549.00 483.46 45.91 o 11 3 3 42.01 59.39 48.49 o -12 4 3 94.20 129.04 54.85 o -10 4 3 493.83 448.90 52.84 o -8 4 3 94.49 62.73 24.99 o -6 4 3 1127.39 1261.71 47.89 o -4 4 3 3200.20 3233.16 87.67 o -2 4 3 15778.42 15044.88 292.35 o 0 4 3 1673.49 1706.68 54.82 o 2 4 3 58.04 63.85 12.73 o 4 4 3 5215.81 5948.03 123.27 o 6 4 3 68.37 61.63 19.19 o 8 4 3 375.78 386.56 37.35 o 10 4 3 164.44 192.96 55.56 o 12 4 3 4.69 37.28 53.46 o -11 5 3 33.34 34.53 46.33 o -9 5 3 370.49 348.29 41.14 o -7 5 3 679.08 762.94 47.72 o -5 5 3 73.70 70.76 43.33 o -3 5 3 3856.70 3841.59 99.48 o -1 5 3 2697.20 2641.55 74.25 o 1 5 3 216.88 212.50 23.04 o 3 5 3 146.80 147.46 19.48 o 5 5 3 523.61 598.71 36.99 o 7 5 3 9.88 28.46 21.34 o 9 5 3 83.65 97.20 37.60 o 11 5 3 41.77 132.06 56.79 o -10 6 3 165.64 140.51 45.12 o -8 6 3 146.81 128.33 42.77 o -6 6 3 691.39 629.31 63.09 o -4 6 3 4448.69 4635.57 121.44 o -2 6 3 4641.11 4454.13 113.65 o 0 6 3 196.42 197.03 27.12 o 2 6 3 1463.54 1402.18 48.17 o 4 6 3 2027.97 2008.39 63.42 o 6 6 3 901.02 976.40 51.49 o 8 6 3 1124.85 1112.12 92.12 o 10 6 3 95.03 78.28 55.67 o -11 7 3 5.48 -18.01 51.25 o -9 7 3 4.34 5.93 27.18 o -7 7 3 7.23 31.68 27.52 o -5 7 3 408.55 386.93 39.30 o -3 7 3 673.87 724.25 45.98 o -1 7 3 0.41 -15.02 15.42 o 1 7 3 103.63 113.91 20.08 o 3 7 3 42.50 78.03 19.84 o 5 7 3 182.50 172.55 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