#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224435.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_2224435_Fobs loop_ _publ_author_name 'Helliwell, Madeleine' 'Aghazadeh, Masomeh' 'Baradarani, Mehdi M.' 'Joule, John A.' _publ_section_title ; 3-(1-Methylpyrrolidin-2-ylidene)-3H-indole sesquihydrate ; _journal_coeditor_code SJ2666 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3114 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.460 _cell_angle_beta 88.163 _cell_angle_gamma 71.506 _cell_length_a 7.1390 _cell_length_b 10.8046 _cell_length_c 15.7370 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 1.1006 _[local]_cod_data_source_file sj2666Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3209m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.66 _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' 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 29.58 25.56 15.29 o 2 0 0 12570.48 12906.88 282.10 o 3 0 0 105.54 75.08 38.37 o 4 0 0 137.14 182.45 45.42 o 5 0 0 52.84 97.29 36.06 o 6 0 0 77.22 89.09 38.84 o -5 1 0 213.78 165.50 43.28 o -4 1 0 309.10 308.05 41.92 o -3 1 0 227.88 231.72 44.29 o -2 1 0 36.58 32.95 24.74 o -1 1 0 179.06 160.49 25.30 o 0 1 0 741.10 659.87 12.68 o 1 1 0 46.89 35.31 10.69 o 2 1 0 5412.69 5460.63 73.46 o 3 1 0 263.37 293.84 38.21 o 4 1 0 113.07 121.51 34.83 o 5 1 0 843.86 819.59 57.39 o 6 1 0 16.57 24.61 35.61 o -5 2 0 106.37 86.16 40.48 o -4 2 0 0.95 -7.20 31.57 o -3 2 0 280.47 295.09 45.13 o -2 2 0 4.56 14.10 31.34 o -1 2 0 906.09 885.20 38.18 o 0 2 0 0.00 32.33 17.35 o 1 2 0 1440.95 1525.10 78.83 o 2 2 0 5254.64 5071.15 224.36 o 3 2 0 3732.19 3672.83 111.02 o 4 2 0 227.68 211.53 50.91 o 5 2 0 54.91 111.20 23.57 o 6 2 0 52.15 96.76 49.25 o -5 3 0 845.42 744.48 66.15 o -4 3 0 159.52 211.52 44.30 o -3 3 0 592.97 580.56 49.17 o -2 3 0 419.94 403.81 47.68 o -1 3 0 50.35 70.63 28.99 o 0 3 0 1026.75 940.75 78.35 o 1 3 0 8.80 41.73 21.09 o 2 3 0 1.90 14.82 22.80 o 3 3 0 23.05 -24.99 24.99 o 4 3 0 8763.36 8847.30 230.81 o 5 3 0 1.01 62.43 22.77 o 6 3 0 280.14 374.07 94.67 o -4 4 0 39.54 60.74 43.67 o -3 4 0 29.15 38.47 52.11 o -2 4 0 102.87 114.26 37.43 o -1 4 0 214.26 342.10 71.25 o 0 4 0 1391.08 1379.64 115.67 o 1 4 0 1257.27 1123.12 47.02 o 2 4 0 1727.71 1691.71 58.73 o 3 4 0 415.90 480.50 46.87 o 4 4 0 8503.93 8163.41 317.78 o 5 4 0 35.55 97.64 26.52 o 6 4 0 240.49 263.36 33.07 o -4 5 0 485.04 447.29 61.32 o -3 5 0 256.55 274.98 49.33 o -2 5 0 11.67 46.64 57.79 o -1 5 0 1316.33 1285.09 120.16 o 0 5 0 418.67 484.89 57.91 o 1 5 0 79.20 66.39 40.04 o 2 5 0 57.05 16.58 39.62 o 3 5 0 145.33 168.32 37.51 o 4 5 0 8.40 17.21 29.31 o 5 5 0 46.64 61.99 53.00 o 6 5 0 46.99 201.37 57.01 o -3 6 0 271.37 254.97 53.41 o -2 6 0 365.90 339.22 47.68 o -1 6 0 934.06 991.03 107.30 o 0 6 0 0.51 39.41 27.09 o 1 6 0 421.21 464.29 45.25 o 2 6 0 0.43 7.18 34.03 o 3 6 0 249.59 232.48 38.69 o 4 6 0 0.22 25.25 30.64 o 5 6 0 3.37 -5.20 37.67 o 6 6 0 640.08 713.65 59.94 o -2 7 0 200.02 172.35 48.63 o -1 7 0 437.29 456.74 52.07 o 0 7 0 243.53 287.11 52.01 o 1 7 0 109.44 92.63 33.57 o 2 7 0 210.81 196.49 36.91 o 3 7 0 15.54 4.59 30.29 o 4 7 0 108.05 81.05 35.33 o 5 7 0 17.15 2.68 37.62 o -1 8 0 78.75 96.75 41.39 o 0 8 0 50.84 88.19 26.56 o 1 8 0 10.97 41.82 33.29 o 2 8 0 102.91 97.57 44.30 o 3 8 0 412.83 377.36 48.49 o 4 8 0 366.32 325.53 48.62 o 5 8 0 36.44 85.06 39.18 o 0 9 0 182.86 209.26 67.12 o 1 9 0 0.14 24.56 33.04 o 2 9 0 5.79 8.04 35.56 o 3 9 0 21.64 40.63 38.84 o 4 9 0 9.18 23.23 36.56 o -4 -9 1 7.54 36.55 45.01 o -3 -9 1 18.00 22.39 39.65 o -2 -9 1 26.03 20.12 38.92 o -1 -9 1 156.19 168.89 43.44 o 0 -9 1 268.61 281.44 67.90 o -5 -8 1 14.73 -27.20 34.81 o -4 -8 1 114.25 96.72 41.19 o -3 -8 1 61.69 62.06 41.73 o -2 -8 1 23.94 67.93 37.23 o -1 -8 1 3.75 2.97 34.40 o 0 -8 1 145.71 257.81 41.77 o 1 -8 1 389.61 464.63 69.17 o -5 -7 1 2.37 27.89 40.50 o -4 -7 1 274.94 265.07 82.70 o -3 -7 1 1.54 -1.26 30.62 o -2 -7 1 1031.82 1034.39 91.99 o -1 -7 1 215.82 237.13 39.95 o 0 -7 1 301.18 328.69 33.18 o 1 -7 1 169.15 210.15 56.49 o 2 -7 1 354.93 441.00 55.71 o -6 -6 1 733.43 705.07 59.92 o -5 -6 1 149.76 189.99 44.33 o -4 -6 1 140.78 168.21 36.87 o -3 -6 1 0.30 23.52 31.21 o -2 -6 1 281.30 271.79 53.48 o -1 -6 1 1170.90 1275.04 154.50 o 0 -6 1 405.44 498.68 62.73 o 1 -6 1 189.54 293.76 85.67 o 2 -6 1 39.02 95.20 39.87 o 3 -6 1 12.70 -2.15 42.67 o -6 -5 1 1257.38 1277.72 96.49 o -5 -5 1 9.39 59.74 51.33 o -4 -5 1 10.34 16.11 30.77 o -3 -5 1 141.82 154.04 38.23 o -2 -5 1 4.54 23.90 37.92 o -1 -5 1 368.23 334.94 46.94 o 0 -5 1 108.18 158.30 34.83 o 1 -5 1 30.85 39.98 35.00 o 2 -5 1 65.25 99.92 32.91 o 3 -5 1 176.20 167.52 45.12 o 4 -5 1 145.49 129.01 47.15 o -6 -4 1 0.27 49.93 54.26 o -5 -4 1 203.61 171.98 27.92 o -4 -4 1 1166.59 1232.23 81.62 o -3 -4 1 161.98 194.35 42.05 o -2 -4 1 22.79 24.31 30.31 o -1 -4 1 7.67 -2.06 27.03 o 0 -4 1 225.24 281.59 31.19 o 1 -4 1 192.56 225.78 41.89 o 2 -4 1 179.60 168.31 38.44 o 3 -4 1 1.82 -5.77 32.19 o 4 -4 1 5.40 35.35 42.73 o -6 -3 1 82.54 149.09 71.67 o -5 -3 1 26.18 69.35 22.67 o -4 -3 1 308.50 361.95 30.90 o -3 -3 1 6.55 -8.81 34.65 o -2 -3 1 2.12 19.24 22.88 o -1 -3 1 53.24 68.40 26.80 o 0 -3 1 1338.43 1209.56 70.36 o 1 -3 1 44.24 51.70 27.03 o 2 -3 1 3020.91 3221.58 87.36 o 3 -3 1 591.55 636.97 50.77 o 4 -3 1 295.86 316.93 49.07 o 5 -3 1 3.69 -0.22 39.87 o -6 -2 1 8.09 17.98 34.21 o -5 -2 1 0.09 36.11 25.00 o -4 -2 1 1087.11 1103.26 43.10 o -3 -2 1 0.42 -14.98 25.81 o -2 -2 1 36147.84 37743.41 713.23 o -1 -2 1 580.24 482.61 30.57 o 0 -2 1 4414.08 3737.51 200.58 o 1 -2 1 205.34 212.60 27.42 o 2 -2 1 595.32 645.24 71.43 o 3 -2 1 109.28 109.16 40.23 o 4 -2 1 159.58 150.70 37.37 o 5 -2 1 141.40 152.70 44.06 o -6 -1 1 109.71 110.88 49.65 o -5 -1 1 110.09 61.59 33.70 o -4 -1 1 219.15 220.54 36.49 o -3 -1 1 705.44 704.31 35.51 o -2 -1 1 6032.80 6020.88 121.96 o -1 -1 1 28.19 32.68 16.16 o 0 -1 1 1621.26 1308.69 75.15 o 1 -1 1 382.09 423.85 38.28 o 2 -1 1 9.84 -5.10 25.34 o 3 -1 1 36.29 42.27 41.24 o 4 -1 1 78.96 88.68 32.78 o 5 -1 1 148.53 181.07 42.86 o -6 0 1 64.66 60.67 37.75 o -5 0 1 62.44 72.51 38.19 o -4 0 1 25.77 13.69 32.04 o -3 0 1 58.40 75.29 38.34 o -2 0 1 141.11 134.24 23.58 o -1 0 1 344.34 336.19 48.47 o 0 0 1 0.75 3.27 2.75 o 1 0 1 136.05 170.86 14.82 o 2 0 1 200.61 201.42 22.95 o 3 0 1 524.63 596.16 62.89 o 4 0 1 7.09 40.40 48.47 o 5 0 1 24.86 38.29 34.52 o 6 0 1 59.56 67.73 39.15 o -5 1 1 667.64 635.80 57.43 o -4 1 1 131.22 186.84 38.28 o -3 1 1 220.46 210.05 67.83 o -2 1 1 442.58 417.19 73.78 o -1 1 1 307.29 283.23 46.98 o 0 1 1 1911.18 1858.85 124.09 o 1 1 1 144.03 132.07 14.22 o 2 1 1 14901.57 15828.18 507.32 o 3 1 1 1183.79 1192.74 39.78 o 4 1 1 553.04 554.06 51.10 o 5 1 1 486.11 449.14 46.20 o 6 1 1 187.82 234.97 92.95 o -5 2 1 85.26 35.89 39.76 o -4 2 1 228.61 188.91 38.50 o -3 2 1 23.38 33.20 37.05 o -2 2 1 1677.10 1694.43 175.13 o -1 2 1 76.46 96.55 46.87 o 0 2 1 5672.02 5406.27 459.05 o 1 2 1 404.46 394.24 20.71 o 2 2 1 47810.23 51205.56 1575.47 o 3 2 1 501.77 481.19 31.90 o 4 2 1 506.30 557.41 39.98 o 5 2 1 16.81 38.86 31.13 o 6 2 1 117.51 155.02 39.12 o -5 3 1 880.05 754.92 66.34 o -4 3 1 200.20 171.64 41.53 o -3 3 1 668.38 768.56 54.60 o -2 3 1 515.48 574.70 52.88 o -1 3 1 98.32 115.11 30.79 o 0 3 1 956.69 886.95 107.19 o 1 3 1 14.27 10.73 16.72 o 2 3 1 19.63 18.84 21.30 o 3 3 1 732.62 721.26 54.35 o 4 3 1 325.44 318.47 28.66 o 5 3 1 433.03 419.77 40.36 o 6 3 1 40.99 114.09 45.87 o -4 4 1 85.77 78.49 49.31 o -3 4 1 990.35 1069.36 125.36 o -2 4 1 295.88 332.66 46.92 o -1 4 1 1827.22 2124.12 176.77 o 0 4 1 320.13 307.01 27.86 o 1 4 1 2895.56 2790.98 217.14 o 2 4 1 600.87 600.33 40.73 o 3 4 1 112.80 153.46 38.65 o 4 4 1 4569.71 4597.68 93.95 o 5 4 1 141.52 175.16 26.84 o 6 4 1 55.48 127.01 35.46 o -4 5 1 408.58 364.70 78.61 o -3 5 1 542.94 573.02 60.46 o -2 5 1 342.87 340.28 45.12 o -1 5 1 600.59 685.52 53.66 o 0 5 1 191.90 191.62 37.63 o 1 5 1 272.68 281.14 32.17 o 2 5 1 170.82 173.97 39.26 o 3 5 1 55.51 48.50 32.86 o 4 5 1 704.72 723.68 49.75 o 5 5 1 7.21 42.35 22.88 o 6 5 1 8329.55 7566.42 222.26 o -3 6 1 1.46 -41.96 41.96 o -2 6 1 61.50 38.68 42.30 o -1 6 1 55.42 114.03 41.85 o 0 6 1 71.59 107.60 25.83 o 1 6 1 342.46 349.77 31.92 o 2 6 1 251.27 234.92 38.55 o 3 6 1 219.61 182.48 35.14 o 4 6 1 7.15 -13.40 28.43 o 5 6 1 20.12 4.04 37.37 o 6 6 1 359.79 401.25 49.61 o -2 7 1 332.60 383.60 55.30 o -1 7 1 468.70 492.70 102.73 o 0 7 1 0.77 56.91 26.66 o 1 7 1 31.02 62.04 23.63 o 2 7 1 9.95 -22.42 28.35 o 3 7 1 51.83 39.45 31.01 o 4 7 1 30.65 31.50 32.67 o 5 7 1 95.47 113.49 40.11 o -1 8 1 262.06 228.35 46.06 o 0 8 1 120.07 151.19 35.81 o 1 8 1 759.57 725.10 53.34 o 2 8 1 2.46 6.06 31.64 o 3 8 1 176.47 134.20 42.48 o 4 8 1 5.69 -6.26 36.31 o 5 8 1 59.29 93.81 38.24 o 0 9 1 871.66 691.56 122.58 o 1 9 1 19.56 55.50 35.25 o 2 9 1 117.13 109.69 41.70 o 3 9 1 0.01 -9.78 35.67 o 4 9 1 12.70 42.54 39.04 o -4 -9 2 152.57 181.45 43.49 o -3 -9 2 162.19 196.72 61.96 o -2 -9 2 416.84 390.09 69.35 o -1 -9 2 359.96 355.14 77.20 o 0 -9 2 82.18 87.16 78.83 o -5 -8 2 423.00 426.78 83.07 o -4 -8 2 249.75 212.04 46.62 o -3 -8 2 353.67 319.67 49.52 o -2 -8 2 286.24 330.86 153.24 o -1 -8 2 34.99 104.41 57.09 o 0 -8 2 42.24 46.29 36.80 o 1 -8 2 71.80 156.34 48.80 o -5 -7 2 38.68 72.85 41.30 o -4 -7 2 378.98 372.70 48.89 o -3 -7 2 10.01 37.98 32.06 o -2 -7 2 121.32 109.44 35.29 o -1 -7 2 0.63 0.54 31.37 o 0 -7 2 59.38 139.71 31.79 o 1 -7 2 20.09 83.40 36.53 o 2 -7 2 187.41 164.13 64.67 o -6 -6 2 156.36 192.85 42.64 o -5 -6 2 26.90 46.30 39.67 o -4 -6 2 276.57 284.67 42.12 o -3 -6 2 75.13 94.41 33.02 o -2 -6 2 946.57 928.74 57.20 o -1 -6 2 150.73 162.73 44.45 o 0 -6 2 150.76 204.95 37.06 o 1 -6 2 748.85 818.50 96.57 o 2 -6 2 208.73 391.83 160.60 o 3 -6 2 139.64 130.06 47.00 o -6 -5 2 14.75 40.29 46.68 o -5 -5 2 194.48 214.77 41.19 o -4 -5 2 74.89 173.90 96.78 o -3 -5 2 18.46 39.47 34.00 o -2 -5 2 664.31 690.82 53.92 o -1 -5 2 3.56 16.75 40.94 o 0 -5 2 2421.78 2405.82 169.19 o 1 -5 2 25.18 30.23 25.70 o 2 -5 2 497.30 485.92 45.98 o 3 -5 2 299.53 253.45 48.46 o 4 -5 2 272.00 257.09 52.90 o -6 -4 2 21.34 57.30 72.66 o -5 -4 2 121.33 178.20 32.96 o -4 -4 2 217.43 290.29 47.91 o -3 -4 2 28.06 13.66 39.40 o -2 -4 2 21.87 11.48 34.98 o -1 -4 2 433.04 420.36 38.66 o 0 -4 2 44.43 47.59 25.08 o 1 -4 2 590.94 583.09 48.80 o 2 -4 2 177.57 191.13 38.53 o 3 -4 2 48.97 38.51 32.97 o 4 -4 2 253.56 252.88 49.58 o -6 -3 2 100.57 150.74 43.93 o -5 -3 2 0.02 77.08 54.87 o -4 -3 2 993.25 967.52 41.19 o -3 -3 2 97.87 93.83 37.90 o -2 -3 2 577.84 582.75 52.33 o -1 -3 2 196.62 193.00 25.93 o 0 -3 2 35.00 22.32 16.87 o 1 -3 2 166.35 105.52 35.90 o 2 -3 2 560.77 631.73 93.99 o 3 -3 2 0.17 29.54 36.83 o 4 -3 2 172.15 182.72 43.25 o 5 -3 2 1.64 -0.72 38.30 o -6 -2 2 30.69 49.79 34.50 o -5 -2 2 66.69 116.82 25.91 o -4 -2 2 9.04 3.10 22.46 o -3 -2 2 1213.36 1233.58 44.14 o -2 -2 2 159.19 155.82 23.74 o -1 -2 2 2372.91 2137.51 60.69 o 0 -2 2 358.07 287.80 20.17 o 1 -2 2 49.87 60.43 31.07 o 2 -2 2 35.50 -44.19 53.59 o 3 -2 2 13.04 -1.43 36.05 o 4 -2 2 194.92 211.16 40.46 o 5 -2 2 240.58 208.46 44.11 o -6 -1 2 434.14 408.82 50.11 o -5 -1 2 64.10 34.96 30.74 o -4 -1 2 29.02 34.94 31.41 o -3 -1 2 163.01 195.22 29.10 o -2 -1 2 27.17 18.36 16.25 o -1 -1 2 162.95 153.42 21.75 o 0 -1 2 3925.23 3947.89 56.25 o 1 -1 2 1.19 -8.54 16.89 o 2 -1 2 55.38 46.30 24.32 o 3 -1 2 46.77 54.93 48.84 o 4 -1 2 365.03 409.85 44.32 o 5 -1 2 461.75 445.32 50.02 o -6 0 2 9.57 19.98 34.92 o -5 0 2 164.35 167.63 41.33 o -4 0 2 6.27 -0.29 47.72 o -3 0 2 37.01 -1.37 36.63 o -2 0 2 192.68 172.61 26.19 o -1 0 2 990.01 898.43 102.61 o 0 0 2 13203.02 13698.88 1642.03 o 1 0 2 730.80 738.71 23.42 o 2 0 2 39.48 45.03 15.61 o 3 0 2 130.08 122.21 36.65 o 4 0 2 0.61 22.45 35.53 o 5 0 2 12.17 71.88 80.39 o 6 0 2 3.14 9.48 56.68 o -5 1 2 20.83 0.47 35.17 o -4 1 2 82.64 103.79 34.83 o -3 1 2 3.04 -1.32 37.12 o -2 1 2 651.15 669.62 67.38 o -1 1 2 504.62 503.44 145.36 o 0 1 2 1221.60 1093.51 100.79 o 1 1 2 40.27 48.86 14.54 o 2 1 2 1598.80 1672.32 50.75 o 3 1 2 673.84 625.38 44.74 o 4 1 2 68.81 84.02 30.40 o 5 1 2 107.94 89.10 34.05 o 6 1 2 344.47 359.83 59.99 o -5 2 2 14.42 6.29 46.90 o -4 2 2 5.22 -0.04 33.27 o -3 2 2 127.59 117.11 41.49 o -2 2 2 23.72 46.50 37.50 o -1 2 2 225.84 237.88 31.11 o 0 2 2 1314.91 1256.81 83.37 o 1 2 2 755.10 699.19 36.32 o 2 2 2 4846.33 5175.76 143.88 o 3 2 2 220.71 227.01 28.70 o 4 2 2 145.88 173.77 25.50 o 5 2 2 79.12 122.55 25.31 o 6 2 2 113.48 147.86 39.42 o -5 3 2 290.19 279.40 70.21 o -4 3 2 124.37 111.05 44.11 o -3 3 2 437.93 454.47 80.76 o -2 3 2 1889.73 2070.77 270.28 o -1 3 2 36.66 77.22 30.91 o 0 3 2 591.98 600.52 42.40 o 1 3 2 0.33 6.12 16.05 o 2 3 2 118.77 120.17 20.34 o 3 3 2 30.41 36.53 26.23 o 4 3 2 6533.08 6570.07 255.56 o 5 3 2 168.80 195.07 25.83 o 6 3 2 363.01 516.20 94.48 o -4 4 2 488.65 398.92 57.26 o -3 4 2 11.79 16.50 35.38 o -2 4 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