#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/63/2226312.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_2226312_Fobs loop_ _publ_author_name 'Wasilewska, Aleksandra' 'Saczewski, Franciszek' 'Gdaniec, Maria' _publ_section_title ; 5-Methyl-3,6,7,8a-tetrahydro-2H-diimidazo[1,2-c:1',2'-e]pyrido[1,2-a][1,3,5]triazin-5-ium iodide ; _journal_coeditor_code TK2676 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1486 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.204 _cell_angle_gamma 90.000 _cell_length_a 7.6299 _cell_length_b 15.3939 _cell_length_c 11.4503 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.6639 _[local]_cod_data_source_file tk2676Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_15 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 3413.72 3701.39 61.52 o 4 0 0 12642.83 13373.00 110.14 o 6 0 0 25.79 23.36 9.10 o 8 0 0 1686.64 1642.99 26.54 o 2 1 0 142.75 142.23 6.04 o 3 1 0 1822.64 1812.05 11.50 o 4 1 0 11816.80 11751.79 57.96 o 5 1 0 14.12 23.11 4.99 o 6 1 0 5870.31 5703.93 46.35 o 7 1 0 218.53 255.80 11.89 o 8 1 0 3177.00 3125.47 26.03 o 9 1 0 139.55 147.00 15.26 o 2 2 0 80069.14 84845.30 356.55 o 3 2 0 2315.30 2213.57 16.29 o 4 2 0 962.97 938.75 9.13 o 5 2 0 2824.91 2648.96 44.86 o 6 2 0 117.81 118.52 11.23 o 7 2 0 3781.68 3738.87 18.07 o 8 2 0 711.58 669.41 16.00 o 9 2 0 759.90 827.56 17.94 o 1 3 0 39396.25 36543.32 230.67 o 2 3 0 11000.29 12282.31 98.35 o 3 3 0 5978.10 5929.39 44.73 o 4 3 0 100.17 75.25 6.98 o 5 3 0 213.30 201.68 7.98 o 6 3 0 3273.90 3248.49 24.09 o 7 3 0 804.03 846.46 11.79 o 8 3 0 373.58 334.14 13.26 o 9 3 0 995.25 1014.60 19.47 o 0 4 0 7167.17 8537.16 30.12 o 1 4 0 1747.52 1600.25 13.70 o 2 4 0 900.59 977.10 7.35 o 3 4 0 5511.42 5320.14 51.26 o 4 4 0 3922.41 4170.73 26.42 o 5 4 0 10144.68 9964.62 58.12 o 6 4 0 9.78 5.91 7.56 o 7 4 0 3706.86 3707.93 18.70 o 8 4 0 519.75 399.49 23.08 o 9 4 0 1143.70 1148.60 17.75 o 1 5 0 22767.64 21608.16 300.05 o 2 5 0 186.18 202.46 4.73 o 3 5 0 11691.97 11832.97 122.21 o 4 5 0 72.89 97.97 5.03 o 5 5 0 384.89 397.06 7.63 o 6 5 0 958.34 966.51 9.23 o 7 5 0 165.54 176.67 10.04 o 8 5 0 1049.61 953.33 27.59 o 9 5 0 2670.81 2703.41 24.45 o 0 6 0 2106.14 2086.70 35.47 o 1 6 0 3385.21 3165.05 57.75 o 2 6 0 2264.24 2283.64 16.19 o 3 6 0 5898.51 6074.39 45.21 o 4 6 0 318.24 304.57 9.85 o 5 6 0 5368.74 5230.42 21.69 o 6 6 0 583.23 636.50 11.46 o 7 6 0 1934.94 1978.16 16.62 o 8 6 0 360.92 265.47 21.27 o 9 6 0 418.80 433.47 16.57 o 1 7 0 8151.40 7409.09 123.06 o 2 7 0 3973.71 4142.50 13.24 o 3 7 0 2565.97 2679.41 29.69 o 4 7 0 3824.78 3693.29 21.97 o 5 7 0 1193.27 1242.10 16.79 o 6 7 0 5091.48 4964.44 21.78 o 7 7 0 550.51 612.84 16.03 o 8 7 0 618.71 614.25 14.05 o 9 7 0 707.63 753.75 18.28 o 0 8 0 8802.70 8800.25 68.96 o 1 8 0 41.63 29.77 1.81 o 2 8 0 9101.14 9251.49 47.86 o 3 8 0 1209.88 1229.11 11.84 o 4 8 0 1460.25 1421.62 18.52 o 5 8 0 185.05 217.58 9.37 o 6 8 0 99.40 95.82 10.08 o 7 8 0 169.63 202.22 10.97 o 8 8 0 1727.92 1741.84 18.44 o 9 8 0 267.82 325.39 17.90 o 1 9 0 5.60 22.79 4.37 o 2 9 0 3026.22 3026.52 23.20 o 3 9 0 76.92 92.03 4.04 o 4 9 0 10319.54 10168.18 89.34 o 5 9 0 86.80 72.70 9.25 o 6 9 0 2382.68 2350.43 17.30 o 7 9 0 2.77 92.28 15.54 o 8 9 0 2091.89 2084.14 24.00 o 9 9 0 224.59 265.46 17.76 o 0 10 0 19097.14 19731.72 87.48 o 1 10 0 190.59 175.17 9.04 o 2 10 0 3623.68 3571.38 28.31 o 3 10 0 1942.48 1881.50 22.59 o 4 10 0 3545.65 3378.04 26.33 o 5 10 0 959.52 894.17 12.11 o 6 10 0 56.77 61.40 10.17 o 7 10 0 658.88 637.30 15.03 o 8 10 0 889.50 899.20 16.23 o 9 10 0 267.98 326.26 17.20 o 1 11 0 3404.70 3120.17 38.61 o 2 11 0 1259.41 1234.84 21.32 o 3 11 0 2549.31 2500.69 23.28 o 4 11 0 2252.94 2201.59 26.42 o 5 11 0 241.87 219.75 10.11 o 6 11 0 2102.87 2048.97 17.12 o 7 11 0 10.68 85.95 12.98 o 8 11 0 533.88 521.46 15.17 o 9 11 0 596.33 598.64 21.28 o 0 12 0 1806.44 1835.53 34.91 o 1 12 0 753.24 670.19 23.73 o 2 12 0 4020.50 4040.48 26.07 o 3 12 0 4287.69 4219.12 34.23 o 4 12 0 24.11 8.93 8.13 o 5 12 0 3523.02 3427.76 30.54 o 6 12 0 7.72 6.23 13.12 o 7 12 0 2140.12 2079.39 27.69 o 8 12 0 442.01 428.49 20.99 o 9 12 0 651.67 671.71 26.13 o 1 13 0 9393.47 9001.03 63.43 o 2 13 0 11.63 13.19 8.77 o 3 13 0 3038.48 2876.54 19.15 o 4 13 0 45.13 32.47 12.65 o 5 13 0 680.96 614.49 16.23 o 6 13 0 119.75 125.47 14.93 o 7 13 0 376.45 390.37 20.16 o 8 13 0 112.39 118.69 19.70 o 9 13 0 713.80 701.46 43.83 o 0 14 0 5.17 18.34 13.53 o 1 14 0 881.56 855.44 11.52 o 2 14 0 38.88 47.32 9.30 o 3 14 0 1940.61 1932.34 24.40 o 4 14 0 1.89 0.62 13.25 o 5 14 0 4302.38 4169.01 40.50 o 6 14 0 114.95 108.45 17.78 o 7 14 0 1726.61 1752.81 27.37 o 8 14 0 242.51 244.85 21.38 o 9 14 0 840.14 818.47 46.66 o 1 15 0 6125.45 5926.19 41.46 o 2 15 0 592.88 606.48 13.33 o 3 15 0 2416.75 2342.18 28.96 o 4 15 0 870.61 863.33 17.65 o 5 15 0 36.65 24.40 16.68 o 6 15 0 863.59 861.01 22.85 o 7 15 0 31.63 57.48 20.18 o 8 15 0 609.44 594.94 28.03 o 0 16 0 1591.84 1659.22 24.23 o 1 16 0 12.85 21.09 10.72 o 2 16 0 1824.19 1906.68 32.88 o 3 16 0 1050.96 1022.57 18.25 o 4 16 0 392.57 377.26 15.95 o 5 16 0 723.36 683.80 21.55 o 6 16 0 221.96 238.83 21.04 o 7 16 0 1175.09 1159.07 26.75 o 1 17 0 1088.61 1047.55 15.81 o 2 17 0 1214.68 1282.58 21.25 o 3 17 0 319.36 319.13 15.53 o 4 17 0 1245.65 1166.65 23.91 o 5 17 0 78.69 59.16 18.37 o 6 17 0 2473.60 2452.04 40.24 o 7 17 0 42.31 54.96 24.11 o 0 18 0 3539.33 3621.68 34.46 o 1 18 0 55.97 48.68 12.02 o 2 18 0 1692.28 1827.75 23.95 o 3 18 0 18.65 18.45 17.36 o 4 18 0 176.48 160.22 19.31 o 5 18 0 41.94 44.20 19.32 o 6 18 0 0.24 3.81 25.58 o 1 19 0 105.08 118.18 15.79 o 2 19 0 183.04 185.44 20.04 o 3 19 0 35.75 48.74 18.40 o 4 19 0 2540.14 2579.07 32.16 o 5 19 0 1.22 14.62 24.18 o 6 19 0 893.06 902.86 49.44 o 0 20 0 1876.49 1954.02 37.88 o 1 20 0 249.10 276.56 17.63 o 2 20 0 294.38 324.71 24.04 o 3 20 0 156.34 128.28 19.94 o 4 20 0 176.73 174.93 20.99 o 5 20 0 628.46 584.59 44.77 o 1 21 0 1010.44 1124.95 27.48 o 2 21 0 293.06 315.40 23.99 o 3 21 0 280.88 290.04 22.37 o 4 21 0 121.68 124.03 37.87 o 0 22 0 93.74 118.13 27.20 o 1 22 0 2.07 7.80 28.32 o 2 22 0 115.35 125.45 45.27 o -9 0 1 3291.99 3250.23 36.30 o -7 0 1 1722.39 1648.83 27.89 o -5 0 1 93.38 115.03 7.66 o -3 0 1 1937.61 1990.09 11.82 o 3 0 1 6143.15 6268.08 40.67 o 5 0 1 2628.12 2709.11 31.82 o 7 0 1 67.29 66.34 20.75 o 9 0 1 1663.68 1694.24 30.03 o 11 0 1 967.70 896.72 53.37 o -9 1 1 601.34 595.92 17.00 o -8 1 1 1033.82 872.69 18.51 o -7 1 1 3335.70 3247.16 24.77 o -6 1 1 118.59 119.96 5.56 o -5 1 1 11694.76 11634.02 77.78 o -4 1 1 80.23 90.78 4.37 o -3 1 1 15130.94 15692.94 91.16 o -2 1 1 13649.25 15071.41 116.17 o 2 1 1 8195.24 8989.62 170.55 o 3 1 1 12447.60 12779.75 59.10 o 4 1 1 601.24 582.07 7.14 o 5 1 1 12248.50 11901.59 74.58 o 6 1 1 28.77 25.17 6.02 o 7 1 1 4921.17 4810.07 35.24 o 8 1 1 418.69 353.66 18.43 o 9 1 1 2175.14 2141.05 22.53 o 11 1 1 226.57 276.66 46.63 o -9 2 1 1673.95 1711.01 21.19 o -8 2 1 869.53 836.16 16.50 o -7 2 1 1019.66 1090.88 16.94 o -6 2 1 4435.46 4388.67 32.85 o -5 2 1 258.92 251.60 7.60 o -4 2 1 3720.00 3601.79 35.94 o -3 2 1 1554.59 1537.97 11.30 o -2 2 1 27827.96 29215.77 306.60 o -1 2 1 4152.61 4310.77 68.94 o 1 2 1 4425.07 4451.45 47.97 o 2 2 1 4020.45 4240.58 19.20 o 3 2 1 5479.58 5503.51 34.62 o 4 2 1 4089.96 3993.36 23.70 o 5 2 1 551.18 499.28 8.94 o 6 2 1 4597.44 4358.76 15.12 o 7 2 1 133.66 182.54 10.15 o 8 2 1 1397.38 1349.77 20.02 o 9 2 1 531.62 510.74 17.13 o -9 3 1 393.33 421.24 16.84 o -8 3 1 757.83 747.76 16.17 o -7 3 1 1953.86 1971.29 14.57 o -6 3 1 1084.61 1109.61 11.21 o -5 3 1 2019.29 2015.98 14.12 o -4 3 1 8403.97 8734.00 78.50 o -3 3 1 2278.05 2269.02 22.42 o -2 3 1 583.54 567.75 7.86 o -1 3 1 46.51 26.72 3.79 o 0 3 1 24212.34 26500.79 193.23 o 1 3 1 170.07 198.27 5.99 o 2 3 1 13473.94 13991.84 101.18 o 3 3 1 3055.63 2993.07 16.75 o 4 3 1 3797.09 3722.01 17.79 o 5 3 1 2092.19 2039.77 16.71 o 6 3 1 381.67 374.71 9.80 o 7 3 1 3122.69 3182.36 18.60 o 8 3 1 850.89 817.50 14.98 o 9 3 1 726.41 835.37 16.91 o -9 4 1 213.07 253.04 16.10 o -8 4 1 2811.02 2779.57 20.90 o -7 4 1 486.92 566.47 18.53 o -6 4 1 5843.11 5702.17 30.67 o -5 4 1 348.38 388.29 8.47 o -4 4 1 24776.57 25224.81 174.59 o -3 4 1 347.55 355.22 6.15 o -2 4 1 7022.10 7076.08 33.73 o -1 4 1 98.14 10.11 3.53 o 0 4 1 3209.78 3592.35 13.12 o 1 4 1 516.08 597.11 7.82 o 2 4 1 2630.44 2655.86 12.55 o 3 4 1 1.28 9.29 5.73 o 4 4 1 12297.19 11940.18 71.35 o 5 4 1 94.43 105.76 5.56 o 6 4 1 7248.77 7013.63 32.16 o 7 4 1 12.20 39.07 10.19 o 8 4 1 3839.13 3856.11 23.11 o 9 4 1 129.91 148.86 14.06 o -9 5 1 494.16 615.37 17.49 o -8 5 1 3521.64 3519.71 22.84 o -7 5 1 149.21 134.85 9.79 o -6 5 1 156.57 175.16 7.79 o -5 5 1 266.86 226.69 7.02 o -4 5 1 278.91 342.91 6.76 o -3 5 1 2584.20 2528.85 31.28 o -2 5 1 18259.11 18854.18 71.00 o -1 5 1 1191.61 1354.03 11.68 o 0 5 1 31659.65 33944.27 269.30 o 1 5 1 223.45 104.92 21.83 o 2 5 1 8118.25 7949.86 58.48 o 3 5 1 724.00 786.53 10.73 o 4 5 1 6458.13 6260.88 74.99 o 5 5 1 1.02 4.48 2.87 o 6 5 1 4.70 20.19 10.02 o 7 5 1 90.10 159.43 12.95 o 8 5 1 1045.77 1059.98 14.22 o 9 5 1 455.46 610.41 17.19 o -9 6 1 346.29 361.19 16.29 o -8 6 1 1881.66 1864.35 17.81 o -7 6 1 251.51 286.56 12.02 o -6 6 1 10356.81 10234.36 37.76 o -5 6 1 393.77 396.23 7.52 o -4 6 1 7405.52 7395.49 55.23 o -3 6 1 3091.92 3192.48 32.02 o -2 6 1 3867.51 3902.67 18.18 o -1 6 1 4414.81 3327.72 127.58 o 0 6 1 4336.53 4912.64 44.62 o 1 6 1 9619.88 9445.12 37.07 o 2 6 1 2214.99 2348.76 23.11 o 3 6 1 3081.19 3014.22 14.92 o 4 6 1 5902.48 5732.03 36.18 o 5 6 1 639.04 621.26 11.24 o 6 6 1 5266.88 5154.36 23.98 o 7 6 1 104.50 158.91 12.18 o 8 6 1 4830.51 4810.23 23.46 o 9 6 1 371.27 354.30 16.13 o -9 7 1 791.12 796.56 18.32 o -8 7 1 179.12 159.37 12.33 o -7 7 1 2510.41 2489.48 20.57 o -6 7 1 1427.00 1422.97 15.21 o -5 7 1 6835.62 6719.30 54.30 o -4 7 1 702.22 682.22 10.16 o -3 7 1 6457.84 6408.87 33.80 o -2 7 1 2870.40 2792.01 26.16 o -1 7 1 2570.62 2657.20 16.79 o 0 7 1 10033.96 10732.27 53.60 o 1 7 1 486.07 307.97 38.67 o 2 7 1 6432.56 6385.22 44.83 o 3 7 1 1503.60 1506.14 8.39 o 4 7 1 487.96 448.73 10.24 o 5 7 1 3909.32 3824.34 40.67 o 6 7 1 24.68 34.57 11.53 o 7 7 1 2736.61 2693.89 21.76 o 8 7 1 398.57 301.76 12.51 o 9 7 1 1320.56 1431.17 21.14 o -9 8 1 1442.03 1458.41 30.78 o -8 8 1 1691.64 1619.64 25.99 o -7 8 1 693.35 692.77 14.24 o -6 8 1 955.85 940.75 15.56 o -5 8 1 55.31 48.74 9.35 o -4 8 1 1188.68 1129.08 15.89 o -3 8 1 2036.21 1998.14 14.05 o -2 8 1 2794.87 2942.39 13.52 o -1 8 1 23365.99 22184.96 141.69 o 0 8 1 131.07 170.69 4.58 o 1 8 1 16070.66 14495.93 188.57 o 2 8 1 2.35 25.42 7.13 o 3 8 1 8724.42 8460.29 63.80 o 4 8 1 439.01 443.39 10.32 o 5 8 1 243.06 239.99 10.85 o 6 8 1 3485.90 3403.74 30.66 o 7 8 1 129.19 150.27 10.72 o 8 8 1 581.82 481.43 17.72 o 9 8 1 1100.43 1157.33 20.12 o -9 9 1 941.96 945.50 19.66 o -8 9 1 391.67 316.75 14.12 o -7 9 1 4621.54 4543.02 25.54 o -6 9 1 0.51 15.78 14.92 o -5 9 1 8975.53 8853.95 57.07 o -4 9 1 34.26 24.30 6.03 o -3 9 1 6739.81 6676.02 65.57 o -2 9 1 1.76 1.97 4.92 o -1 9 1 2665.56 2668.92 23.91 o 0 9 1 450.20 569.71 5.70 o 1 9 1 492.87 406.18 29.73 o 2 9 1 214.76 218.33 5.43 o 3 9 1 2581.94 2554.75 16.66 o 4 9 1 681.82 669.79 9.77 o 5 9 1 6052.46 5832.04 25.06 o 6 9 1 181.04 175.55 10.64 o 7 9 1 4890.25 4786.42 24.54 o 8 9 1 14.68 13.39 13.53 o 9 9 1 1609.98 1609.86 22.25 o -9 10 1 888.85 901.90 19.80 o -8 10 1 396.56 372.39 14.48 o -7 10 1 582.56 642.25 15.04 o -6 10 1 147.66 155.23 13.74 o -5 10 1 54.03 64.92 10.07 o -4 10 1 338.42 327.14 7.59 o -3 10 1 4079.83 3959.62 25.52 o -2 10 1 58.66 61.53 3.62 o -1 10 1 9265.80 8663.28 142.92 o 0 10 1 7.10 3.47 5.08 o 1 10 1 16026.85 15571.06 112.28 o 2 10 1 56.78 51.13 3.95 o 3 10 1 2709.54 2596.05 19.19 o 4 10 1 12.96 17.70 6.86 o 5 10 1 727.35 702.79 10.68 o 6 10 1 1166.11 1124.56 14.13 o 7 10 1 207.09 229.26 12.35 o 8 10 1 284.03 229.99 13.23 o 9 10 1 579.11 621.00 18.51 o -9 11 1 410.57 434.81 20.48 o -8 11 1 532.00 533.48 15.34 o -7 11 1 2325.64 2343.60 21.36 o -6 11 1 446.23 439.91 13.13 o -5 11 1 3494.94 3447.78 42.00 o -4 11 1 308.63 291.22 7.83 o -3 11 1 4893.07 4990.92 39.37 o -2 11 1 2625.78 2817.87 57.01 o -1 11 1 1397.40 1431.24 13.15 o 0 11 1 3378.80 3433.64 35.92 o 1 11 1 291.82 170.64 23.37 o 2 11 1 9003.99 8906.88 64.94 o 3 11 1 1554.79 1493.96 12.29 o 4 11 1 15.18 11.96 6.66 o 5 11 1 3928.67 3902.03 35.90 o 6 11 1 209.67 192.13 11.11 o 7 11 1 2300.14 2281.71 19.31 o 8 11 1 321.15 330.42 14.58 o 9 11 1 853.06 909.93 22.35 o -9 12 1 473.73 531.39 25.20 o -8 12 1 933.50 923.13 23.75 o -7 12 1 192.88 287.55 23.94 o -6 12 1 2768.13 2710.35 40.10 o -5 12 1 84.47 79.95 10.32 o -4 12 1 1703.20 1711.92 21.43 o -3 12 1 304.11 323.73 8.88 o -2 12 1 3554.86 3461.46 53.11 o -1 12 1 2115.56 2037.74 16.97 o 0 12 1 24.24 22.61 5.38 o 1 12 1 1177.77 1154.83 16.57 o 2 12 1 5.87 49.53 14.20 o 3 12 1 1121.59 1122.58 19.65 o 4 12 1 2956.95 2861.31 23.91 o 5 12 1 63.45 53.42 9.65 o 6 12 1 2454.79 2433.82 20.81 o 7 12 1 7.26 43.50 15.69 o 8 12 1 1414.84 1456.73 26.42 o 9 12 1 196.61 222.05 19.52 o -8 13 1 498.54 528.00 21.90 o -7 13 1 59.00 85.24 18.03 o -6 13 1 379.73 380.33 18.30 o -5 13 1 289.99 280.32 16.32 o -4 13 1 569.80 548.21 17.07 o -3 13 1 468.38 479.65 17.68 o -2 13 1 2833.81 2843.56 34.86 o -1 13 1 184.82 199.69 9.86 o 0 13 1 10823.42 11285.98 80.42 o 1 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