#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226264.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_2226264_Fobs loop_ _publ_author_name 'Toze, Flavien A. A.' 'Ershova, Julya D.' 'Obushak, Mykola D.' 'Zubkov, Fedor I.' 'Khrustalev, Victor N.' _publ_section_title ; 8a-Methyl-5,6,8,8a,9,10-hexahydro-10,12a-epoxyisoindolo[1,2-a]isoquinolinium iodide ; _journal_coeditor_code RK2205 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1388 _journal_page_last o1389 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.204 _cell_angle_gamma 90.000 _cell_length_a 15.5047 _cell_length_b 8.0757 _cell_length_c 25.1874 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file rk2205Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N126 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 400.28 _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' '-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 4 0 0 40542.28 41302.01 655.55 o 6 0 0 59909.04 57902.99 919.51 o 8 0 0 70270.49 70574.12 1124.31 o 10 0 0 59.93 32.34 22.26 o 12 0 0 13669.78 13005.52 307.50 o 14 0 0 27732.98 26688.69 495.76 o 16 0 0 987.16 1092.53 107.64 o 18 0 0 3653.16 3665.25 202.00 o 20 0 0 6872.51 6665.16 266.78 o 5 1 0 59803.72 60433.25 674.52 o 7 1 0 6751.54 7462.11 113.13 o 9 1 0 21574.67 20326.20 262.54 o 11 1 0 33433.11 33475.68 413.00 o 13 1 0 701.43 842.41 43.59 o 15 1 0 7436.13 7589.54 158.87 o 17 1 0 7381.27 7390.69 188.90 o 19 1 0 1935.27 2056.81 106.02 o 21 1 0 1389.38 1481.81 126.14 o 2 2 0 17064.38 18151.09 226.37 o 4 2 0 33145.63 34394.55 396.51 o 6 2 0 18326.32 19143.37 240.14 o 8 2 0 15620.33 16621.61 220.10 o 10 2 0 21.39 32.07 25.46 o 12 2 0 9781.25 10134.54 177.08 o 14 2 0 3396.38 3331.35 98.59 o 16 2 0 2178.82 2219.28 86.84 o 18 2 0 2282.83 2203.94 129.36 o 20 2 0 1903.17 2079.44 133.33 o 1 3 0 4761.25 5329.87 86.47 o 3 3 0 1213.78 1500.30 77.13 o 5 3 0 11538.00 12491.02 169.64 o 7 3 0 8656.31 9187.95 137.50 o 9 3 0 3229.20 3244.43 71.03 o 11 3 0 731.97 856.14 41.68 o 13 3 0 565.44 556.35 47.77 o 15 3 0 962.94 1083.32 78.61 o 17 3 0 128.96 184.85 46.14 o 19 3 0 92.52 73.75 50.13 o 0 4 0 25940.43 26645.78 486.76 o 2 4 0 6360.04 6552.42 107.37 o 4 4 0 65.40 134.16 27.29 o 6 4 0 18023.03 17984.79 270.93 o 8 4 0 5067.80 5086.97 93.67 o 10 4 0 270.45 319.06 28.82 o 12 4 0 286.68 339.87 49.78 o 14 4 0 2799.30 2861.83 117.72 o 16 4 0 240.80 205.11 51.76 o 18 4 0 200.30 360.22 60.87 o 1 5 0 15009.92 15771.84 263.01 o 3 5 0 57666.04 57462.41 668.64 o 5 5 0 7579.91 7558.20 190.22 o 7 5 0 712.03 751.18 50.09 o 9 5 0 21447.37 21017.16 322.84 o 11 5 0 11222.15 11294.74 244.66 o 13 5 0 269.15 275.05 50.86 o 15 5 0 800.21 932.86 166.23 o 17 5 0 6662.96 6549.19 192.45 o 0 6 0 26699.60 25240.82 1032.61 o 2 6 0 23170.74 22856.62 334.30 o 4 6 0 1338.19 1218.40 61.76 o 6 6 0 58155.38 55669.09 735.51 o 8 6 0 10268.11 10513.93 198.32 o 10 6 0 98.06 100.06 37.71 o 12 6 0 10871.06 10557.71 244.02 o 14 6 0 9608.97 9740.40 348.36 o 16 6 0 699.92 882.10 82.21 o 1 7 0 16188.47 16029.95 326.52 o 3 7 0 19374.34 19921.49 315.35 o 5 7 0 8078.92 7836.29 166.19 o 7 7 0 44.48 89.98 35.92 o 9 7 0 20836.54 19565.60 368.16 o 11 7 0 7305.41 7435.24 198.39 o 13 7 0 352.44 384.29 58.94 o 15 7 0 3681.81 3862.23 148.63 o 0 8 0 1670.19 1903.33 254.76 o 2 8 0 6563.67 6135.89 145.82 o 4 8 0 1139.55 1155.60 68.37 o 6 8 0 10797.11 10510.34 232.18 o 8 8 0 1798.40 1883.29 105.31 o 10 8 0 33.92 93.69 40.94 o 12 8 0 2874.13 2874.64 129.73 o 14 8 0 3382.13 3444.81 146.77 o 1 9 0 909.99 1031.36 80.16 o 3 9 0 548.11 624.31 66.58 o 5 9 0 7.23 55.08 34.92 o 7 9 0 27.79 87.84 41.94 o 9 9 0 87.65 205.78 50.03 o 11 9 0 508.65 681.35 75.79 o 0 10 0 1879.91 1871.16 205.01 o 2 10 0 4.13 15.19 39.24 o 4 10 0 28.64 113.77 46.06 o 6 10 0 312.89 310.35 66.90 o 8 10 0 643.56 737.56 75.62 o 10 10 0 259.51 343.74 62.33 o 1 11 0 109.18 62.65 44.34 o 3 11 0 3304.15 3295.95 137.60 o 5 11 0 1908.84 2142.73 139.25 o -21 1 1 419.32 555.96 81.66 o -19 1 1 1059.83 1103.44 84.05 o -17 1 1 2550.53 2476.62 122.68 o -15 1 1 559.52 575.29 48.63 o -13 1 1 5270.18 5164.06 119.53 o -11 1 1 16923.68 17479.28 237.72 o -9 1 1 3.26 17.20 14.54 o -7 1 1 12939.73 13014.24 187.56 o -5 1 1 53927.18 56402.76 630.65 o -3 1 1 53977.03 54841.61 854.16 o -1 1 1 46337.38 46490.29 906.52 o 1 1 1 4206.73 4714.07 89.28 o 3 1 1 4098.56 4451.89 90.78 o 7 1 1 11789.90 11907.29 164.15 o 9 1 1 3867.06 3832.03 77.90 o 11 1 1 1372.04 1460.09 52.81 o 13 1 1 9734.50 9484.82 157.58 o 15 1 1 1023.04 1141.79 64.13 o 17 1 1 763.95 661.60 65.60 o 19 1 1 687.71 674.05 70.73 o -20 2 1 850.58 1174.02 107.84 o -18 2 1 815.87 789.61 98.00 o -16 2 1 6380.37 6364.13 148.12 o -14 2 1 25716.18 25522.31 414.45 o -12 2 1 1364.24 1355.49 58.65 o -10 2 1 22646.56 22570.85 317.98 o -8 2 1 79885.13 80444.63 903.44 o -6 2 1 20473.58 22139.13 314.70 o -4 2 1 48648.54 49141.36 604.88 o -2 2 1 136538.33 126892.34 2809.66 o 0 2 1 37779.60 38200.06 432.48 o 2 2 1 2646.87 3063.50 61.48 o 4 2 1 8560.29 7980.42 111.30 o 6 2 1 19998.79 19569.22 245.39 o 10 2 1 31134.88 30601.89 380.35 o 12 2 1 8421.36 8419.94 141.91 o 14 2 1 976.88 1085.46 81.09 o 16 2 1 4960.66 5008.78 190.04 o 18 2 1 8580.61 8804.34 256.45 o 20 2 1 938.19 1023.88 102.50 o -19 3 1 6650.57 6461.30 221.51 o -17 3 1 8431.67 8426.54 210.94 o -15 3 1 309.11 368.88 54.34 o -13 3 1 18969.71 19056.81 302.02 o -11 3 1 58264.63 58233.27 756.38 o -9 3 1 1643.39 1834.74 76.17 o -7 3 1 44349.04 44422.09 520.28 o -5 3 1 107458.12 104523.05 1817.92 o -3 3 1 22458.72 22608.52 423.56 o -1 3 1 10968.21 11280.16 153.21 o 1 3 1 81330.80 75764.03 927.91 o 3 3 1 36686.35 36208.08 468.47 o 7 3 1 33977.20 32068.60 388.25 o 9 3 1 21237.30 21603.13 303.80 o 11 3 1 1088.56 1147.40 58.43 o 13 3 1 10193.49 9963.57 188.47 o 15 3 1 13298.84 13552.54 280.67 o 17 3 1 1359.01 1376.70 123.15 o 19 3 1 2762.51 3032.40 194.85 o -18 4 1 860.04 758.02 92.02 o -16 4 1 8669.98 8926.55 220.99 o -14 4 1 16984.27 16944.42 329.49 o -12 4 1 2588.60 2552.04 104.90 o -10 4 1 33656.48 33190.52 413.43 o -8 4 1 36477.21 36922.21 557.53 o -6 4 1 5972.27 6373.45 105.76 o -4 4 1 17119.79 17560.57 251.58 o -2 4 1 46861.05 45319.92 529.89 o 0 4 1 16163.34 16087.54 267.85 o 2 4 1 61.43 72.47 16.39 o 4 4 1 60555.58 59639.95 757.49 o 6 4 1 16609.50 15840.32 399.78 o 8 4 1 6.76 42.20 22.47 o 10 4 1 9994.21 9258.13 172.20 o 12 4 1 11570.77 11739.99 248.51 o 14 4 1 2078.08 1960.23 100.66 o 16 4 1 2905.46 2960.03 191.47 o 18 4 1 6505.08 6725.12 239.34 o -19 5 1 2178.49 2163.24 139.57 o -17 5 1 4940.93 4705.58 159.89 o -15 5 1 314.82 359.51 56.62 o -13 5 1 8159.52 7751.43 226.29 o -11 5 1 6619.63 6669.00 174.70 o -9 5 1 4628.45 4290.53 123.40 o -7 5 1 13877.17 13168.39 222.58 o -5 5 1 6249.78 6127.81 130.12 o -3 5 1 442.08 486.81 49.65 o -1 5 1 361.62 599.57 49.66 o 1 5 1 23221.95 23716.81 306.32 o 3 5 1 9242.39 9366.13 170.33 o 5 5 1 1470.44 1377.57 79.02 o 7 5 1 13098.23 12756.89 218.84 o 9 5 1 4015.33 4132.28 108.15 o 11 5 1 90.81 150.35 39.15 o 13 5 1 560.39 657.26 94.43 o 15 5 1 2934.03 3027.61 129.21 o 17 5 1 696.47 705.33 75.93 o -18 6 1 569.62 539.80 74.10 o -16 6 1 790.10 865.36 82.59 o -14 6 1 820.50 758.06 75.45 o -12 6 1 486.25 435.21 58.41 o -10 6 1 260.86 300.79 48.50 o -8 6 1 47.59 88.11 28.80 o -6 6 1 169.77 260.95 37.84 o -4 6 1 464.17 570.25 47.51 o -2 6 1 2.61 143.14 43.14 o 0 6 1 8.79 27.41 20.65 o 2 6 1 64.25 114.59 23.58 o 4 6 1 399.80 571.76 48.20 o 6 6 1 1618.56 1645.47 96.41 o 8 6 1 1850.54 1769.59 76.79 o 10 6 1 90.35 123.67 40.39 o 12 6 1 204.07 289.17 51.25 o 14 6 1 4.08 62.27 40.86 o 16 6 1 168.23 152.87 50.48 o -15 7 1 242.59 265.98 54.40 o -13 7 1 1481.97 1402.07 124.46 o -11 7 1 1170.88 1218.17 87.64 o -9 7 1 207.23 275.65 50.08 o -7 7 1 2555.69 2707.85 93.29 o -5 7 1 5110.94 5254.63 129.76 o -3 7 1 2113.83 1966.88 88.15 o -1 7 1 2043.40 1954.22 66.73 o 1 7 1 8229.44 8224.94 216.71 o 3 7 1 103.81 244.69 44.82 o 5 7 1 447.97 411.42 60.44 o 7 7 1 3786.44 3917.34 113.29 o 9 7 1 850.64 943.11 77.46 o 11 7 1 578.11 697.46 71.38 o 13 7 1 1107.72 1198.15 101.04 o 15 7 1 1346.73 1190.48 94.35 o -14 8 1 2063.79 2209.47 237.90 o -12 8 1 18.24 11.43 40.43 o -10 8 1 3973.88 4089.14 143.06 o -8 8 1 8526.54 8920.53 219.09 o -6 8 1 1166.96 1118.31 68.76 o -4 8 1 2497.65 2713.14 96.50 o -2 8 1 18221.25 17489.22 291.05 o 0 8 1 2214.09 2560.82 109.12 o 2 8 1 916.41 959.37 83.27 o 4 8 1 14022.30 13947.27 252.02 o 6 8 1 3697.86 3542.65 134.75 o 8 8 1 5.81 18.02 36.57 o 10 8 1 2944.98 2594.61 119.71 o 12 8 1 5300.35 5355.28 201.05 o 14 8 1 269.89 397.69 65.63 o -13 9 1 5448.65 5283.05 177.57 o -11 9 1 4277.59 4034.56 150.93 o -9 9 1 553.43 444.61 62.24 o -7 9 1 2487.56 2501.28 157.97 o -5 9 1 13194.02 12815.44 242.55 o -3 9 1 2196.25 2085.95 104.53 o -1 9 1 2874.10 2772.85 277.64 o 1 9 1 14285.58 13498.57 285.57 o 3 9 1 4208.77 4029.71 139.39 o 5 9 1 614.59 631.70 64.09 o 7 9 1 7051.16 7226.24 282.86 o 9 9 1 5981.00 5754.85 176.21 o 11 9 1 67.96 103.59 46.28 o -10 10 1 1827.01 1829.57 131.42 o -8 10 1 5642.52 5587.51 208.27 o -6 10 1 1037.14 1108.12 130.43 o -4 10 1 2599.03 2589.78 144.91 o -2 10 1 4900.63 4717.19 157.53 o 0 10 1 3915.63 4154.60 146.14 o 2 10 1 1488.37 1362.27 93.23 o 4 10 1 6456.58 5967.39 176.35 o 6 10 1 2587.69 2510.68 143.46 o 8 10 1 54.45 112.12 46.59 o -5 11 1 1920.51 1867.31 130.79 o -3 11 1 894.53 940.55 84.65 o -1 11 1 766.17 786.00 114.88 o 1 11 1 908.07 1038.84 145.37 o 3 11 1 1783.92 1723.00 105.31 o 5 11 1 390.97 418.46 76.52 o -20 0 2 204.32 182.02 85.93 o -18 0 2 11078.18 10538.91 339.79 o -16 0 2 21142.90 20902.64 531.82 o -14 0 2 2962.67 2955.70 148.15 o -12 0 2 12068.87 12435.36 260.27 o -10 0 2 50183.45 47350.99 784.50 o -8 0 2 21403.03 21596.79 381.11 o -6 0 2 22887.20 22214.13 459.76 o -4 0 2 109300.30 101092.34 3012.12 o 0 0 2 3916.64 4681.68 138.46 o 4 0 2 57996.19 56811.73 893.34 o 6 0 2 775.60 753.73 56.85 o 8 0 2 85328.48 84391.34 1337.80 o 10 0 2 52634.63 50632.17 841.05 o 12 0 2 962.33 1065.33 85.53 o 14 0 2 18120.77 17647.60 358.68 o 16 0 2 17405.05 17202.60 613.54 o 18 0 2 2108.53 2451.51 206.52 o 20 0 2 4029.31 3755.08 194.99 o -21 1 2 4804.55 5114.90 197.47 o -19 1 2 2709.35 2765.92 120.73 o -17 1 2 60.65 91.65 39.89 o -15 1 2 8375.77 8255.86 167.75 o -13 1 2 32045.83 31364.45 441.57 o -11 1 2 96.42 267.98 41.97 o -9 1 2 16247.69 16415.91 217.98 o -7 1 2 43609.50 43622.29 502.66 o -5 1 2 18739.96 18844.29 209.26 o -3 1 2 7375.40 7466.14 110.02 o -1 1 2 27963.10 29723.59 483.44 o 1 1 2 7174.16 8133.37 92.57 o 3 1 2 5544.65 6285.76 87.20 o 5 1 2 65039.24 63181.20 705.53 o 7 1 2 48323.00 49109.36 565.34 o 9 1 2 1618.38 1841.70 52.57 o 11 1 2 27300.31 27410.22 349.89 o 13 1 2 21345.94 21050.68 288.06 o 15 1 2 505.08 536.04 49.38 o 17 1 2 6244.67 6046.72 167.52 o 19 1 2 7506.91 7279.55 230.22 o -20 2 2 66.18 101.25 52.88 o -18 2 2 4493.66 4478.67 173.41 o -16 2 2 2481.31 2290.18 87.32 o -14 2 2 379.45 423.61 45.02 o -12 2 2 822.74 945.51 59.64 o -10 2 2 8592.93 8319.28 140.39 o -8 2 2 3710.84 3610.28 69.17 o -6 2 2 5324.39 5167.49 83.64 o -4 2 2 16130.07 16236.95 221.87 o -2 2 2 4343.87 4469.29 70.37 o 0 2 2 6191.80 6668.57 93.42 o 2 2 2 24239.26 24071.05 312.57 o 4 2 2 2038.92 1981.03 41.94 o 6 2 2 2217.41 2388.42 53.62 o 8 2 2 8955.06 9303.23 189.99 o 10 2 2 16830.81 17248.42 236.85 o 12 2 2 8.55 28.55 28.75 o 14 2 2 7808.26 7503.03 182.90 o 16 2 2 4062.29 3936.46 139.39 o 18 2 2 21.64 75.08 48.54 o 20 2 2 735.84 664.63 88.53 o -19 3 2 383.49 392.77 70.11 o -17 3 2 8.77 107.96 41.46 o -15 3 2 2464.27 2191.39 114.32 o -13 3 2 572.64 545.64 47.99 o -11 3 2 324.03 332.20 38.10 o -9 3 2 146.24 150.47 19.77 o -7 3 2 2263.58 2622.29 60.90 o -5 3 2 244.64 307.30 22.01 o -3 3 2 433.97 567.43 53.71 o -1 3 2 274.04 323.83 21.34 o 1 3 2 5608.98 6042.70 93.94 o 3 3 2 6286.93 6810.67 119.88 o 5 3 2 3.37 76.81 18.13 o 7 3 2 296.20 443.04 25.99 o 9 3 2 1490.54 1707.54 53.43 o 11 3 2 112.05 161.75 25.82 o 13 3 2 603.10 732.70 52.90 o 15 3 2 319.02 319.81 53.02 o 17 3 2 373.35 414.43 58.64 o 19 3 2 86.05 130.73 53.31 o -20 4 2 688.58 766.69 93.48 o -18 4 2 503.95 535.52 79.25 o -16 4 2 3476.00 3614.37 133.51 o -14 4 2 1192.11 1135.41 80.98 o -12 4 2 17597.91 17412.07 326.50 o -10 4 2 9649.40 9927.34 178.01 o -8 4 2 33.57 102.03 20.75 o -6 4 2 447.33 471.88 35.28 o -4 4 2 20735.36 21335.94 295.05 o -2 4 2 356.30 421.56 30.87 o 0 4 2 481.81 668.33 33.09 o 2 4 2 5039.15 4529.17 106.97 o 4 4 2 10624.93 11162.60 185.28 o 6 4 2 690.52 749.70 48.44 o 8 4 2 11762.56 11934.10 222.71 o 10 4 2 2733.86 2747.35 104.09 o 12 4 2 27.13 50.96 49.52 o 14 4 2 1621.30 1609.57 93.40 o 16 4 2 2730.00 2639.08 122.14 o 18 4 2 1221.02 1444.60 99.81 o -19 5 2 3853.49 3799.44 175.36 o -17 5 2 58.19 147.64 55.68 o -15 5 2 9238.43 8835.96 221.50 o -13 5 2 14166.25 13201.60 278.66 o -11 5 2 3.02 15.81 31.12 o -9 5 2 5665.74 5643.28 172.52 o -7 5 2 39388.46 37099.07 507.86 o -5 5 2 1205.05 1134.27 40.88 o -3 5 2 4401.10 3891.05 82.25 o -1 5 2 27069.76 26156.02 332.68 o 1 5 2 18218.61 18431.23 248.21 o 3 5 2 4787.50 4880.68 156.43 o 5 5 2 9697.69 9747.99 178.28 o 7 5 2 25253.71 24192.05 357.88 o 9 5 2 20.14 40.05 25.60 o 11 5 2 13186.24 12700.40 265.83 o 13 5 2 9482.00 9066.01 220.55 o 15 5 2 1221.76 1384.17 93.66 o 17 5 2 4747.19 4583.40 159.40 o -18 6 2 3574.83 3552.07 151.33 o -16 6 2 7973.63 7925.23 216.45 o -14 6 2 198.26 175.91 47.91 o -12 6 2 8474.09 8510.52 294.17 o -10 6 2 25965.66 24452.47 429.47 o -8 6 2 215.98 244.31 37.70 o -6 6 2 4134.35 3843.52 104.74 o -4 6 2 33340.73 32666.69 411.19 o -2 6 2 11765.10 11244.11 177.08 o 0 6 2 8558.20 8102.99 139.83 o 2 6 2 25365.78 25001.12 326.91 o 4 6 2 27037.36 26199.59 385.34 o 6 6 2 2821.45 2933.46 119.40 o 8 6 2 11704.93 11441.83 273.73 o 10 6 2 15566.71 14733.19 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