#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201134.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_2201134_Fobs loop_ _publ_author_name 'Marciniak, Bernard' 'Pavlyuk, Volodymyr' 'Dondela, Barbara' _publ_section_title ; 5-Ethylbenzo[c]-1,5-naphthyridinium iodide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o484 _journal_page_last o486 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.620 _cell_angle_gamma 90.000 _cell_length_a 6.5890 _cell_length_b 13.3650 _cell_length_c 14.8920 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file na6142Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' j in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.93 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 4003.31 4830.53 70.93 o 2 0 0 39946.24 37719.67 524.67 o 3 0 0 3728.85 4180.39 54.51 o 4 0 0 6118.03 6259.55 214.77 o 5 0 0 678.51 756.63 11.55 o 6 0 0 615.94 626.47 7.70 o 7 0 0 125.36 148.07 4.81 o 8 0 0 67.04 74.99 2.88 o 1 1 0 5447.22 7176.55 75.54 o 2 1 0 64.62 75.97 2.88 o 3 1 0 10249.75 9787.87 198.72 o 4 1 0 225.55 229.88 5.77 o 5 1 0 1758.10 1896.74 27.01 o 6 1 0 255.68 276.97 4.81 o 7 1 0 138.15 160.57 6.73 o 8 1 0 36.27 46.14 3.85 o 0 2 0 45.59 29.81 2.89 o 1 2 0 1481.58 1696.07 18.46 o 2 2 0 1239.48 1331.08 28.03 o 3 2 0 471.30 519.88 6.74 o 4 2 0 381.74 395.46 11.55 o 5 2 0 111.73 123.07 3.85 o 6 2 0 34.19 33.65 1.92 o 7 2 0 21.69 18.27 2.88 o 1 3 0 1564.66 1902.58 22.30 o 2 3 0 33.19 43.26 2.88 o 3 3 0 163.63 158.69 4.81 o 4 3 0 26.65 31.72 2.88 o 5 3 0 0.15 -0.96 1.92 o 6 3 0 66.26 80.76 2.88 o 7 3 0 3.16 4.81 1.92 o 0 4 0 5373.38 6549.63 125.38 o 1 4 0 411.57 414.13 9.63 o 2 4 0 5378.70 5895.05 202.80 o 3 4 0 573.45 697.10 8.67 o 4 4 0 1763.86 1895.64 27.03 o 5 4 0 166.80 206.74 4.81 o 6 4 0 144.06 157.69 5.77 o 7 4 0 43.22 55.76 1.92 o 8 4 0 4.02 5.77 1.92 o 1 5 0 10262.44 11581.51 313.39 o 2 5 0 2309.81 2545.81 30.02 o 3 5 0 4684.61 5210.81 84.66 o 4 5 0 818.01 895.60 13.48 o 5 5 0 688.01 783.50 16.36 o 6 5 0 210.44 205.79 4.81 o 7 5 0 72.24 81.72 2.88 o 8 5 0 34.59 37.49 1.92 o 0 6 0 11539.85 12337.21 203.71 o 1 6 0 37.76 68.26 4.81 o 2 6 0 6395.54 5802.57 247.60 o 3 6 0 290.99 280.89 6.73 o 4 6 0 2698.58 2720.24 101.50 o 5 6 0 165.61 152.89 4.81 o 6 6 0 337.95 316.43 14.43 o 7 6 0 64.78 55.76 1.92 o 8 6 0 23.70 18.26 1.92 o 1 7 0 8181.36 8584.63 126.85 o 2 7 0 277.90 339.58 5.77 o 3 7 0 1338.48 1357.57 26.03 o 4 7 0 137.22 121.15 11.54 o 5 7 0 391.42 344.37 23.09 o 6 7 0 32.66 31.72 2.88 o 7 7 0 31.74 24.03 2.88 o 0 8 0 6.24 14.42 10.57 o 1 8 0 108.34 133.65 6.73 o 2 8 0 5.34 0.96 2.88 o 3 8 0 61.47 72.11 3.85 o 4 8 0 69.27 73.07 5.77 o 5 8 0 22.76 22.11 2.88 o 6 8 0 7.70 10.57 1.92 o 1 9 0 581.34 665.12 8.66 o 2 9 0 103.74 103.84 3.85 o 3 9 0 144.82 139.43 4.81 o 4 9 0 72.65 71.14 3.85 o 5 9 0 17.97 21.15 2.88 o 6 9 0 28.64 24.03 2.88 o 0 10 0 1975.37 2046.38 45.37 o 1 10 0 35.99 50.95 3.85 o 2 10 0 1347.16 1354.17 30.84 o 3 10 0 140.53 132.69 3.85 o 4 10 0 323.55 319.32 5.77 o 5 10 0 121.07 116.34 3.85 o 6 10 0 53.89 43.26 1.92 o 1 11 0 1158.91 1259.16 17.34 o 2 11 0 71.07 56.72 3.85 o 3 11 0 576.72 545.59 7.70 o 4 11 0 66.66 62.49 2.88 o 5 11 0 145.63 128.84 11.54 o 6 11 0 8.63 6.73 0.96 o 0 12 0 249.32 267.36 9.62 o 1 12 0 26.53 25.96 2.88 o 2 12 0 507.59 508.96 7.70 o 4 12 0 129.13 142.30 5.77 o 5 12 0 13.28 12.50 2.88 o 6 12 0 23.98 26.92 1.92 o 1 13 0 405.53 404.97 11.54 o 2 13 0 0.05 -2.88 2.88 o 3 13 0 92.83 76.91 5.77 o 4 13 0 1.23 2.88 1.92 o 5 13 0 22.66 24.03 1.92 o 0 14 0 0.17 -3.85 3.85 o 1 14 0 64.26 62.49 4.81 o 2 14 0 65.97 39.42 2.88 o 3 14 0 5.27 7.69 1.92 o 5 14 0 8.07 4.81 1.92 o 1 15 0 152.06 131.73 3.85 o 2 15 0 0.73 -0.96 1.92 o 3 15 0 20.40 16.34 1.92 o 4 15 0 5.04 0.96 1.92 o 0 16 0 33.93 35.57 3.85 o 1 16 0 0.34 4.81 2.88 o 2 16 0 27.72 30.76 3.85 o 1 17 0 26.97 27.88 1.92 o -7 1 1 130.52 117.30 3.85 o -6 1 1 22.88 15.38 1.92 o -5 1 1 792.49 727.92 14.44 o -4 1 1 170.52 212.54 5.77 o -3 1 1 498.93 466.03 7.70 o -2 1 1 421.91 426.71 6.74 o -1 1 1 5190.24 6596.11 93.23 o 1 1 1 807.51 953.18 16.45 o 2 1 1 5332.77 5688.35 99.52 o 3 1 1 1542.39 1420.23 28.02 o 4 1 1 1620.88 1597.41 22.20 o 5 1 1 109.66 107.69 4.81 o 6 1 1 188.20 163.47 5.77 o 8 1 1 10.07 13.46 1.92 o -8 2 1 57.40 50.95 1.92 o -6 2 1 726.41 667.97 13.47 o -4 2 1 6476.37 6138.05 130.87 o -3 2 1 266.90 269.39 6.73 o -2 2 1 15856.45 14834.95 179.71 o -1 2 1 11210.56 11561.91 135.26 o 0 2 1 13231.91 14476.67 138.38 o 1 2 1 19738.30 19998.40 175.32 o 2 2 1 6047.47 5573.27 102.61 o 3 2 1 6501.98 6117.93 119.67 o 4 2 1 2118.25 2193.50 38.65 o 5 2 1 1361.24 1565.43 24.10 o 6 2 1 314.78 311.63 7.69 o 7 2 1 141.84 157.68 4.81 o -8 3 1 10.15 9.61 0.96 o -7 3 1 219.56 187.51 4.81 o -6 3 1 8.49 9.61 1.92 o -5 3 1 2076.56 1929.55 34.75 o -4 3 1 165.27 185.60 5.77 o -3 3 1 9549.95 8926.55 158.18 o -2 3 1 4240.26 4397.75 68.42 o -1 3 1 30123.33 30313.06 256.13 o 0 3 1 5880.44 6605.52 104.72 o 1 3 1 18213.64 18474.19 186.26 o 2 3 1 8288.26 8307.13 132.99 o 3 3 1 5683.68 4824.27 110.46 o 4 3 1 2482.51 2298.49 38.68 o 5 3 1 94.75 72.11 3.85 o 6 3 1 1212.64 1335.10 21.19 o 7 3 1 12.83 13.46 2.88 o 8 3 1 82.75 116.33 4.81 o -8 4 1 36.18 39.41 1.92 o -6 4 1 267.71 256.78 6.73 o -5 4 1 111.06 106.73 4.81 o -4 4 1 1942.17 1872.26 36.69 o -3 4 1 415.40 408.06 8.66 o -2 4 1 6774.32 6430.16 90.55 o -1 4 1 1126.58 1141.96 25.12 o 0 4 1 16305.75 17342.98 195.88 o 1 4 1 1559.48 1479.99 27.10 o 2 4 1 3655.09 3324.12 62.32 o 3 4 1 2744.39 2648.35 41.65 o 4 4 1 732.28 684.62 10.59 o 5 4 1 440.05 442.57 8.66 o 6 4 1 17.09 22.11 2.88 o 7 4 1 109.23 120.18 4.81 o 8 4 1 11.10 15.38 1.92 o -8 5 1 1.05 0.00 0.96 o -7 5 1 19.43 22.11 1.92 o -6 5 1 7.44 5.77 1.92 o -5 5 1 596.03 612.06 10.59 o -4 5 1 5.45 9.61 2.88 o -3 5 1 720.27 749.29 12.52 o -2 5 1 302.27 393.54 8.66 o -1 5 1 1376.91 1416.51 21.26 o 0 5 1 186.64 158.73 5.77 o 1 5 1 784.18 717.29 15.43 o 2 5 1 384.07 319.53 7.70 o 3 5 1 956.22 1005.12 19.27 o 4 5 1 146.69 137.51 5.77 o 5 5 1 338.61 348.21 8.66 o 6 5 1 7.90 12.50 2.88 o 7 5 1 16.59 24.99 2.88 o -8 6 1 2.45 2.88 0.96 o -7 6 1 5.77 6.73 1.92 o -6 6 1 30.52 28.84 2.88 o -5 6 1 89.70 87.49 4.81 o -4 6 1 659.68 652.65 16.36 o -3 6 1 33.93 29.80 3.85 o -2 6 1 13.78 15.38 3.85 o -1 6 1 1640.10 1872.79 37.69 o 0 6 1 657.29 771.70 17.34 o 1 6 1 603.42 632.79 10.59 o 2 6 1 461.92 558.27 10.59 o 3 6 1 390.06 432.02 9.62 o 4 6 1 10.51 16.34 3.85 o 5 6 1 93.31 98.07 4.81 o 8 6 1 1.60 1.92 0.96 o -7 7 1 54.94 49.99 2.88 o -6 7 1 56.04 62.49 3.85 o -5 7 1 434.05 430.02 9.62 o -4 7 1 89.91 87.49 4.81 o -3 7 1 2901.62 2995.51 50.31 o -2 7 1 2.63 15.38 2.88 o -1 7 1 7197.19 7714.37 165.72 o 0 7 1 451.96 443.74 9.63 o 1 7 1 2847.17 2788.66 47.48 o 2 7 1 1386.09 1421.93 23.15 o 3 7 1 674.07 603.64 11.55 o 4 7 1 846.09 834.82 18.29 o 5 7 1 145.77 152.88 5.77 o 6 7 1 173.25 189.42 5.77 o 7 7 1 4.25 7.69 1.92 o -6 8 1 379.66 414.55 8.66 o -5 8 1 18.40 26.92 2.88 o -4 8 1 1267.17 1291.16 23.13 o -3 8 1 261.79 279.89 8.66 o -2 8 1 4525.06 4740.08 93.25 o -1 8 1 642.56 676.87 18.29 o 0 8 1 3637.55 3754.92 81.50 o 1 8 1 2198.44 2197.96 43.50 o 2 8 1 2626.11 2657.62 47.39 o 3 8 1 1459.18 1454.02 25.07 o 4 8 1 465.00 505.11 10.58 o 5 8 1 511.03 493.56 9.62 o 6 8 1 40.45 50.95 3.85 o 7 8 1 53.40 49.99 2.88 o -7 9 1 30.22 29.80 2.88 o -6 9 1 12.72 18.26 2.88 o -5 9 1 310.79 342.39 7.69 o -4 9 1 56.93 60.57 4.81 o -3 9 1 865.88 899.35 20.22 o -2 9 1 381.12 486.80 10.58 o -1 9 1 1953.90 2067.18 44.41 o 0 9 1 905.42 999.90 21.19 o 1 9 1 1821.60 1805.94 28.96 o 2 9 1 959.59 927.60 21.19 o 3 9 1 585.78 533.16 11.55 o 4 9 1 496.57 457.97 9.62 o 5 9 1 139.32 148.07 5.77 o 6 9 1 64.14 50.95 3.85 o 7 9 1 8.59 9.61 1.92 o -5 10 1 1.26 3.85 1.92 o -4 10 1 156.35 162.50 6.73 o -3 10 1 60.40 68.26 4.81 o -2 10 1 445.57 509.92 11.55 o -1 10 1 346.55 386.71 9.62 o 0 10 1 733.35 758.66 13.48 o 1 10 1 231.59 257.75 8.66 o 2 10 1 308.16 330.88 8.66 o 3 10 1 146.16 170.19 6.73 o 4 10 1 64.81 73.07 4.81 o 5 10 1 40.07 37.49 2.88 o -6 11 1 13.03 13.46 1.92 o -4 11 1 18.38 15.38 2.88 o -3 11 1 3.44 8.65 3.85 o -2 11 1 3.80 2.88 3.85 o -1 11 1 0.00 0.96 3.85 o 1 11 1 3.87 0.00 3.85 o 2 11 1 1.30 0.96 0.96 o 3 11 1 52.62 49.03 3.85 o 4 11 1 17.70 13.46 2.88 o -4 12 1 65.49 62.49 4.81 o -3 12 1 27.35 25.96 3.85 o -2 12 1 233.71 219.26 7.69 o -1 12 1 87.43 94.22 5.77 o 0 12 1 187.47 178.86 7.69 o 1 12 1 132.13 108.65 5.77 o 2 12 1 78.20 67.30 4.81 o 3 12 1 71.29 63.45 4.81 o 4 12 1 5.22 5.77 2.88 o -5 13 1 55.01 50.95 3.85 o -3 13 1 288.98 296.21 8.66 o -2 13 1 0.63 0.96 0.96 o -1 13 1 130.22 127.88 6.73 o 0 13 1 378.25 363.59 9.62 o 1 13 1 319.41 295.27 8.66 o 2 13 1 163.26 148.08 5.77 o 3 13 1 42.48 44.22 3.85 o 4 13 1 92.19 75.95 3.85 o 5 13 1 9.73 6.73 1.92 o -4 14 1 32.36 1.92 0.96 o -3 14 1 4.58 4.81 2.88 o -2 14 1 117.28 124.03 5.77 o -1 14 1 0.20 1.92 2.88 o 0 14 1 101.46 99.99 5.77 o 1 14 1 18.85 20.19 3.85 o 2 14 1 59.95 65.37 4.81 o 3 14 1 85.12 83.64 4.81 o 4 14 1 24.90 20.19 2.88 o -3 15 1 47.86 62.49 3.85 o -2 15 1 36.01 31.72 3.85 o -1 15 1 139.38 160.57 6.73 o 0 15 1 52.88 58.64 4.81 o 1 15 1 70.69 80.76 4.81 o 2 15 1 37.35 34.61 3.85 o -2 16 1 3.54 8.65 2.88 o 1 16 1 1.03 -2.88 2.88 o 2 16 1 15.99 14.42 2.88 o -1 17 1 1.97 -2.88 2.88 o 1 17 1 1.07 0.96 1.92 o -8 0 2 73.53 52.88 1.92 o -7 0 2 13.13 10.57 0.96 o -6 0 2 653.06 604.38 12.51 o -5 0 2 753.52 691.27 14.44 o -4 0 2 3386.60 3610.21 66.89 o -3 0 2 9681.07 9934.09 152.65 o -2 0 2 18199.07 17455.16 185.03 o -1 0 2 12575.96 12958.95 131.16 o 0 0 2 10970.43 12436.63 111.69 o 1 0 2 16410.12 16286.29 148.97 o 2 0 2 2451.71 2252.04 30.13 o 3 0 2 8720.56 7994.12 139.29 o 4 0 2 51.54 43.26 3.85 o 5 0 2 2301.91 2131.49 38.63 o 6 0 2 7.49 0.96 0.96 o 7 0 2 214.63 191.36 5.77 o 8 0 2 14.47 15.38 1.92 o -7 1 2 226.06 181.75 3.85 o -6 1 2 113.89 102.88 3.85 o -5 1 2 1291.94 1198.03 26.02 o -4 1 2 1081.14 1006.29 17.35 o -3 1 2 2978.42 2838.66 56.29 o -2 1 2 7743.17 7661.53 119.34 o -1 1 2 11472.46 11324.84 127.55 o 0 1 2 5991.92 7138.82 89.46 o 1 1 2 2959.85 2916.18 42.18 o 2 1 2 12306.82 11466.20 146.82 o 3 1 2 366.77 331.07 6.74 o 4 1 2 3422.08 3340.49 66.89 o 5 1 2 27.49 26.92 2.88 o 6 1 2 553.21 528.25 9.62 o 7 1 2 23.76 16.34 1.92 o 8 1 2 41.60 44.22 2.88 o -7 2 2 45.69 38.45 1.92 o -6 2 2 159.43 146.16 4.81 o -5 2 2 151.95 138.47 4.81 o -4 2 2 1178.74 1150.12 26.03 o -3 2 2 872.84 787.50 14.46 o -2 2 2 2029.68 2178.51 31.02 o -1 2 2 7438.04 7189.51 107.43 o 0 2 2 1832.66 1976.34 24.36 o 1 2 2 28982.19 30486.94 226.52 o 2 2 2 200.92 195.30 4.81 o 3 2 2 1283.92 1189.94 27.02 o 4 2 2 2.54 6.73 2.88 o 5 2 2 425.00 445.45 9.62 o 6 2 2 43.76 46.15 3.85 o 7 2 2 35.37 42.30 2.88 o -6 3 2 4.34 1.92 1.92 o -5 3 2 50.92 60.57 3.85 o -4 3 2 9.82 9.61 1.92 o -3 3 2 566.47 597.96 13.48 o -1 3 2 141.36 151.03 4.81 o 0 3 2 222.26 233.89 4.81 o 1 3 2 4353.32 4690.30 62.85 o 2 3 2 257.71 256.91 5.77 o 3 3 2 423.41 443.70 8.66 o 4 3 2 89.58 85.57 4.81 o 6 3 2 46.72 55.76 3.85 o 7 3 2 8.91 9.61 2.88 o -8 4 2 32.49 36.53 1.92 o -6 4 2 182.61 190.39 5.77 o -5 4 2 404.79 376.16 7.70 o -4 4 2 1083.25 1154.46 19.27 o -3 4 2 1744.70 1819.80 34.77 o -2 4 2 2555.79 2784.14 60.12 o -1 4 2 5864.75 6171.82 79.78 o 0 4 2 5796.82 6340.87 113.49 o 1 4 2 9336.88 9770.45 143.77 o 2 4 2 3592.60 3911.56 68.11 o 3 4 2 3389.74 3211.33 65.00 o 4 4 2 30.04 26.92 2.88 o 5 4 2 2016.40 1998.48 37.63 o 6 4 2 2.01 3.85 1.92 o 7 4 2 105.50 116.33 4.81 o 8 4 2 4.40 4.81 1.92 o -7 5 2 189.48 167.31 4.81 o -6 5 2 141.26 138.46 4.81 o -5 5 2 2166.15 2156.17 37.64 o -4 5 2 943.06 910.27 12.52 o -3 5 2 3684.54 3853.42 74.72 o -2 5 2 7390.10 7331.55 150.41 o -1 5 2 2365.39 2676.74 41.69 o 0 5 2 16958.63 17335.17 211.60 o 1 5 2 489.54 485.34 8.67 o 2 5 2 14986.29 14820.02 206.94 o 3 5 2 387.80 390.67 8.66 o 4 5 2 2826.31 2680.87 62.86 o 5 5 2 26.36 29.80 3.85 o 6 5 2 464.13 446.37 8.66 o 8 5 2 30.96 35.57 2.88 o -8 6 2 24.28 22.11 1.92 o -7 6 2 23.81 30.76 1.92 o -6 6 2 221.26 227.90 5.77 o -5 6 2 121.39 139.42 5.77 o -4 6 2 502.87 586.03 10.59 o -3 6 2 2635.99 2474.46 42.56 o -2 6 2 3142.51 3392.83 49.45 o -1 6 2 6715.26 6995.89 146.22 o 0 6 2 2792.66 2751.10 43.65 o 1 6 2 6777.41 6165.28 137.40 o 2 6 2 383.76 396.47 8.66 o 3 6 2 3116.51 2956.48 46.48 o 4 6 2 8.46 5.77 2.88 o 5 6 2 768.14 732.54 11.55 o 6 6 2 3.34 5.77 1.92 o 7 6 2 106.80 105.76 3.85 o -7 7 2 37.27 39.41 2.88 o -6 7 2 27.88 36.53 2.88 o -5 7 2 58.33 52.88 3.85 o -4 7 2 815.94 868.46 18.29 o -3 7 2 832.01 829.20 12.52 o -2 7 2 1099.07 1049.73 21.21 o -1 7 2 624.35 596.06 10.59 o 0 7 2 2215.95 2119.48 40.63 o 1 7 2 460.63 529.38 10.59 o 2 7 2 1571.25 1423.46 33.78 o 3 7 2 68.13 78.84 4.81 o 4 7 2 634.45 593.84 10.59 o 5 7 2 8.54 7.69 2.88 o 6 7 2 108.01 119.22 4.81 o -6 8 2 39.61 32.69 2.88 o -3 8 2 42.27 49.03 4.81 o -2 8 2 288.30 318.40 8.66 o 0 8 2 48.02 51.92 4.81 o 1 8 2 104.84 100.96 5.77 o 2 8 2 100.87 114.42 5.77 o 3 8 2 127.22 138.46 6.73 o 4 8 2 74.05 83.64 4.81 o 7 8 2 6.07 8.65 1.92 o -7 9 2 18.07 17.30 1.92 o -6 9 2 8.47 4.81 1.92 o -4 9 2 34.57 43.26 3.85 o -3 9 2 186.31 225.02 7.69 o -2 9 2 247.94 216.40 7.69 o -1 9 2 189.00 210.61 7.69 o 0 9 2 487.66 534.11 11.55 o 1 9 2 0.08 0.96 3.85 o 2 9 2 235.65 225.05 7.69 o 3 9 2 152.58 136.54 6.73 o 4 9 2 115.80 113.45 5.77 o 7 9 2 23.54 24.99 2.88 o -6 10 2 103.99 99.03 3.85 o -5 10 2 54.39 50.95 3.85 o -4 10 2 424.08 432.88 9.62 o -3 10 2 281.51 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