#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012298.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_2012298_Fobs loop_ _publ_author_name 'Wang, Zheng' 'Nesterov, Vladimir N.' 'Borbulevych, Oleg Ya.' 'Clark, Ronald D.' 'Antipin, Mikhail Yu.' 'Timofeeva, Tatiana V.' _publ_section_title ; Indole- and carbazole-substituted pyridinium iodide salts: a rare case of conformational isomerism in crystals ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1343 _journal_page_last 1348 _journal_volume 57 _journal_year 2001 _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 100.816 _cell_angle_gamma 90.000 _cell_length_a 15.3795 _cell_length_b 13.8324 _cell_length_c 14.1690 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bm1458IIsup4.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' i2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 371.55 _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 3 0 0 18691.42 24622.32 344.71 o 4 0 0 5228.27 4532.21 92.72 o 5 0 0 54129.96 62238.71 443.73 o 6 0 0 10203.88 10008.14 168.36 o 7 0 0 4325.96 4599.35 123.45 o 8 0 0 28085.83 32137.44 359.84 o 9 0 0 24149.55 28945.49 1265.72 o 10 0 0 2182.86 1922.86 98.25 o 11 0 0 166.07 79.96 42.11 o 12 0 0 3487.45 2971.30 140.78 o 13 0 0 1002.65 900.38 88.70 o 14 0 0 12218.41 14329.58 483.29 o 15 0 0 90.89 73.40 44.72 o 16 0 0 5.66 9.09 45.60 o 17 0 0 1539.73 1461.17 123.52 o 18 0 0 68.70 22.46 54.05 o 2 1 0 797.92 855.03 17.71 o 3 1 0 49674.77 63418.84 545.90 o 4 1 0 13986.11 16369.06 136.99 o 5 1 0 16113.25 16906.92 197.02 o 6 1 0 11038.84 11864.01 138.52 o 7 1 0 185.87 103.89 20.56 o 8 1 0 6440.58 6786.38 132.44 o 9 1 0 5596.65 6049.26 112.90 o 10 1 0 2013.70 1905.55 69.20 o 11 1 0 9249.38 9974.49 161.92 o 12 1 0 4902.33 5239.17 123.44 o 13 1 0 364.65 387.48 45.83 o 14 1 0 1116.10 784.42 62.07 o 15 1 0 0.29 7.73 28.61 o 16 1 0 511.14 566.53 59.52 o 17 1 0 538.81 541.32 61.77 o 18 1 0 145.70 159.21 39.55 o 19 1 0 554.12 519.59 50.71 o 1 2 0 8899.64 10173.94 74.37 o 2 2 0 47502.68 59591.78 240.21 o 3 2 0 7978.00 8288.88 160.39 o 4 2 0 11012.94 13654.60 104.41 o 5 2 0 1199.15 998.77 33.47 o 6 2 0 7653.30 7110.90 70.64 o 7 2 0 34508.59 36701.64 484.11 o 8 2 0 494.69 528.95 42.69 o 9 2 0 130.85 94.57 16.49 o 10 2 0 8885.76 9154.21 148.50 o 11 2 0 1669.88 1547.13 67.14 o 12 2 0 14240.11 16054.21 217.55 o 13 2 0 1141.95 1207.31 67.65 o 14 2 0 85.02 37.27 28.59 o 15 2 0 3532.25 3449.97 116.03 o 16 2 0 1626.07 1443.49 80.98 o 17 2 0 397.67 378.86 47.66 o 18 2 0 0.10 11.70 32.26 o 19 2 0 81.01 10.98 31.14 o 1 3 0 14466.28 16159.38 149.35 o 3 3 0 568.05 657.53 26.21 o 4 3 0 28567.64 33090.92 588.89 o 5 3 0 7448.02 7721.49 91.22 o 6 3 0 715.56 705.85 25.39 o 7 3 0 292.42 219.04 17.76 o 8 3 0 4126.27 5077.12 100.27 o 9 3 0 7114.05 7658.93 173.10 o 10 3 0 9298.47 9963.36 293.22 o 11 3 0 311.14 264.54 36.42 o 12 3 0 96.03 64.58 28.42 o 13 3 0 1015.84 943.35 72.75 o 14 3 0 4.05 -1.27 27.00 o 15 3 0 1248.48 1309.61 77.18 o 16 3 0 109.96 31.91 29.38 o 17 3 0 19.32 2.72 30.01 o 18 3 0 1034.95 1110.86 73.22 o 19 3 0 54.46 27.78 36.07 o 0 4 0 5844.26 5774.50 85.68 o 1 4 0 1902.87 1799.62 54.85 o 2 4 0 4024.29 3293.29 57.02 o 3 4 0 3211.13 3306.47 44.17 o 4 4 0 2923.60 2743.72 45.13 o 5 4 0 6741.97 6143.50 107.63 o 6 4 0 2157.50 1802.76 40.99 o 7 4 0 161.04 111.00 16.37 o 8 4 0 3589.60 3817.49 62.60 o 9 4 0 6184.27 6816.52 120.92 o 10 4 0 2323.94 2477.18 90.20 o 11 4 0 95.11 45.05 24.76 o 12 4 0 1507.30 1495.17 72.65 o 13 4 0 2141.71 2062.44 87.53 o 14 4 0 1214.13 1278.90 75.30 o 15 4 0 41.24 8.82 27.19 o 16 4 0 179.16 156.46 42.23 o 17 4 0 202.06 189.65 40.26 o 18 4 0 0.63 9.38 34.69 o 19 4 0 211.04 220.07 48.33 o 1 5 0 18239.38 19948.64 290.71 o 2 5 0 6927.89 6896.24 138.06 o 3 5 0 5793.45 5242.36 57.11 o 4 5 0 12499.12 13278.40 121.17 o 6 5 0 17456.53 19446.63 372.28 o 7 5 0 173.82 170.71 19.67 o 8 5 0 8365.22 8708.39 100.53 o 9 5 0 4762.03 4929.61 83.04 o 10 5 0 1163.32 1008.97 37.04 o 11 5 0 2742.14 2808.70 72.65 o 12 5 0 52.73 61.97 25.91 o 13 5 0 3008.58 3162.47 91.70 o 14 5 0 201.89 159.41 34.05 o 15 5 0 1045.66 1155.76 64.97 o 16 5 0 994.32 957.65 66.82 o 17 5 0 185.70 163.36 41.01 o 18 5 0 669.60 810.03 67.98 o 0 6 0 959.73 675.80 42.06 o 1 6 0 1504.19 1423.93 38.93 o 2 6 0 460.11 474.89 29.43 o 3 6 0 606.67 569.43 31.59 o 5 6 0 106.57 104.45 16.77 o 6 6 0 323.93 194.32 20.23 o 7 6 0 906.05 891.19 34.72 o 8 6 0 234.31 225.46 21.43 o 9 6 0 258.93 205.20 21.51 o 10 6 0 481.00 378.47 25.99 o 11 6 0 219.78 212.56 26.07 o 12 6 0 55.46 76.19 27.25 o 13 6 0 19.74 31.87 25.61 o 14 6 0 339.58 307.91 41.61 o 15 6 0 43.61 19.52 30.10 o 16 6 0 20.22 14.91 32.47 o 17 6 0 1.35 6.13 34.20 o 18 6 0 1.34 -15.91 44.46 o 1 7 0 8432.62 9224.53 128.90 o 2 7 0 10518.41 11040.98 123.02 o 3 7 0 15253.11 16312.15 152.58 o 4 7 0 858.24 590.06 35.32 o 5 7 0 148.02 140.44 16.81 o 6 7 0 15998.57 18069.98 148.87 o 7 7 0 31.76 22.14 14.51 o 8 7 0 4223.20 4310.82 74.80 o 9 7 0 1035.18 932.20 36.93 o 10 7 0 47.60 48.03 18.45 o 11 7 0 7697.14 9045.55 144.37 o 12 7 0 681.57 678.23 48.06 o 13 7 0 1741.74 1959.15 75.30 o 14 7 0 355.16 273.02 40.99 o 15 7 0 1056.03 1143.50 81.78 o 16 7 0 1113.44 1273.79 88.98 o 17 7 0 188.07 270.69 57.21 o 18 7 0 209.96 208.50 57.79 o 0 8 0 26541.33 29952.22 286.09 o 1 8 0 9189.07 10150.92 183.86 o 2 8 0 143.59 75.86 20.94 o 3 8 0 1232.70 1081.43 45.34 o 4 8 0 580.78 487.71 34.62 o 5 8 0 4852.35 4815.59 90.23 o 6 8 0 3752.18 4001.67 82.25 o 7 8 0 2807.02 2797.10 84.03 o 8 8 0 6035.60 6981.38 171.35 o 9 8 0 2196.61 2189.68 58.95 o 10 8 0 217.49 136.16 22.93 o 11 8 0 217.78 205.02 31.91 o 12 8 0 253.02 161.22 38.67 o 13 8 0 866.25 861.86 68.84 o 14 8 0 1327.80 1093.45 78.07 o 15 8 0 269.74 219.36 50.61 o 16 8 0 136.81 106.17 46.78 o 17 8 0 306.77 260.93 60.82 o 1 9 0 8567.20 8222.03 110.49 o 2 9 0 2134.41 2064.15 62.98 o 3 9 0 4.37 7.05 20.09 o 4 9 0 30073.90 33436.76 432.07 o 5 9 0 7885.00 8148.73 173.83 o 6 9 0 505.68 336.26 33.62 o 7 9 0 726.47 802.99 48.55 o 8 9 0 3060.77 3103.04 85.41 o 9 9 0 3954.18 4261.41 100.79 o 10 9 0 3698.65 3670.95 100.68 o 11 9 0 34.93 15.91 23.54 o 12 9 0 902.97 949.36 68.27 o 13 9 0 2168.08 2503.59 105.49 o 14 9 0 14.84 2.73 36.13 o 15 9 0 279.77 406.57 87.81 o 16 9 0 23.89 31.53 46.53 o 0 10 0 273.30 216.24 39.19 o 1 10 0 11763.71 13554.97 380.55 o 2 10 0 9999.57 10581.81 143.74 o 3 10 0 865.62 713.76 45.79 o 4 10 0 2563.39 2315.91 78.25 o 5 10 0 13.89 22.85 22.42 o 6 10 0 5158.32 5199.90 121.86 o 7 10 0 11991.07 13138.45 400.03 o 8 10 0 992.89 900.36 54.61 o 9 10 0 0.13 4.16 26.28 o 10 10 0 3501.26 3956.29 96.68 o 11 10 0 1.93 -4.39 24.11 o 12 10 0 1648.98 1743.34 87.79 o 13 10 0 1138.84 1230.40 81.06 o 14 10 0 3.09 -8.85 37.62 o 15 10 0 1680.69 1843.13 104.83 o 16 10 0 914.88 1063.34 138.41 o 1 11 0 71.59 21.57 23.67 o 2 11 0 5600.62 5709.24 112.53 o 3 11 0 9803.17 9877.25 146.78 o 4 11 0 1106.69 1079.61 55.43 o 5 11 0 581.36 566.32 45.55 o 6 11 0 2150.84 2223.55 73.95 o 7 11 0 290.58 178.44 30.95 o 8 11 0 2379.14 2402.79 76.93 o 10 11 0 839.32 659.84 50.85 o 11 11 0 2804.82 3203.07 97.47 o 12 11 0 662.00 780.28 69.10 o 13 11 0 15.83 -14.67 36.09 o 14 11 0 6.36 15.86 46.33 o 15 11 0 0.20 11.61 66.38 o 0 12 0 15684.78 17836.81 637.01 o 1 12 0 1994.66 1989.33 73.86 o 2 12 0 842.36 782.94 53.25 o 3 12 0 5543.49 5805.07 118.10 o 4 12 0 1725.51 1634.10 67.52 o 5 12 0 4775.63 4758.90 143.50 o 6 12 0 2346.66 2183.61 73.76 o 7 12 0 3.27 4.94 24.99 o 8 12 0 7962.26 8970.45 231.80 o 9 12 0 1951.63 1989.51 70.62 o 10 12 0 118.45 96.16 29.45 o 11 12 0 782.89 606.25 49.44 o 12 12 0 861.94 992.97 79.28 o 13 12 0 329.50 519.94 97.81 o 14 12 0 1772.27 2009.38 159.72 o 1 13 0 405.61 329.76 41.67 o 2 13 0 1534.10 1422.52 68.08 o 3 13 0 1112.55 918.19 58.28 o 4 13 0 1159.80 1044.28 60.57 o 5 13 0 93.28 73.46 28.18 o 6 13 0 317.17 310.17 39.52 o 7 13 0 54.83 46.67 28.30 o 8 13 0 241.21 174.37 32.06 o 9 13 0 118.89 108.88 31.15 o 10 13 0 203.15 220.62 51.48 o 11 13 0 1244.07 1127.12 89.98 o 12 13 0 18.88 59.59 46.70 o 13 13 0 73.43 102.51 67.11 o 0 14 0 437.98 401.54 70.99 o 1 14 0 402.33 390.68 46.77 o 2 14 0 2777.34 2662.33 90.87 o 3 14 0 36.18 30.32 29.51 o 4 14 0 1050.60 1005.62 60.95 o 5 14 0 145.30 143.26 34.31 o 6 14 0 249.12 188.05 36.21 o 7 14 0 2965.46 3304.83 89.36 o 8 14 0 14.35 11.92 32.35 o 9 14 0 670.75 708.64 70.48 o 10 14 0 661.58 625.73 74.41 o 11 14 0 5.54 15.05 45.02 o 12 14 0 1422.39 1621.97 155.54 o 1 15 0 1054.13 933.16 70.55 o 2 15 0 40.73 31.59 29.38 o 3 15 0 170.87 147.39 35.93 o 4 15 0 383.30 319.01 43.52 o 5 15 0 2.89 -8.42 27.06 o 6 15 0 254.59 255.10 39.31 o 7 15 0 29.98 15.34 34.39 o 8 15 0 6.69 12.57 35.06 o 9 15 0 116.89 77.04 38.96 o 10 15 0 124.89 76.16 47.59 o 0 16 0 35.64 61.70 50.73 o 1 16 0 1.18 16.24 34.27 o 2 16 0 761.94 957.38 64.57 o 3 16 0 122.43 159.20 38.80 o 4 16 0 82.83 39.96 32.75 o 5 16 0 935.98 1019.79 77.50 o 6 16 0 10.07 37.02 36.60 o 7 16 0 588.96 634.23 64.96 o 8 16 0 4.84 5.47 38.05 o 1 17 0 965.64 1049.44 72.69 o 2 17 0 179.80 116.49 43.76 o 3 17 0 72.05 85.60 43.16 o 4 17 0 1358.08 1655.56 94.96 o 5 17 0 158.30 182.20 48.84 o 6 17 0 166.22 127.72 47.23 o -19 1 1 755.65 1049.24 85.83 o -18 1 1 125.32 77.38 41.60 o -17 1 1 2081.43 2074.82 96.50 o -16 1 1 21.96 18.37 31.27 o -15 1 1 1732.62 1627.34 81.12 o -14 1 1 1028.81 1125.38 67.66 o -13 1 1 2837.36 2646.78 92.13 o -12 1 1 219.14 138.24 30.85 o -11 1 1 459.42 317.97 37.11 o -10 1 1 7589.77 7797.72 133.43 o -9 1 1 4530.75 4526.98 96.74 o -8 1 1 18658.41 19987.94 388.79 o -7 1 1 5879.85 7181.82 176.90 o -6 1 1 3410.55 3927.29 88.75 o -5 1 1 31756.50 37430.57 565.02 o -4 1 1 330.90 323.84 14.13 o -3 1 1 59794.65 69985.97 532.27 o -2 1 1 5599.34 6897.61 73.90 o 0 1 1 3308.66 3956.64 78.71 o 1 1 1 1811.43 1793.26 20.00 o 2 1 1 41476.92 48220.59 351.41 o 3 1 1 38.53 31.15 6.70 o 4 1 1 12337.27 13718.33 167.18 o 5 1 1 19218.71 22399.63 316.18 o 6 1 1 23895.25 28025.23 909.19 o 7 1 1 4252.80 4453.10 94.44 o 8 1 1 934.55 1052.75 36.57 o 9 1 1 14662.29 16194.52 191.00 o 10 1 1 460.21 365.63 38.67 o 11 1 1 6386.40 6870.19 136.87 o 12 1 1 1408.39 1302.00 66.71 o 13 1 1 10.58 8.19 26.20 o 14 1 1 6597.40 7202.23 191.76 o 15 1 1 0.84 14.77 26.26 o 16 1 1 1034.05 1289.71 63.63 o 17 1 1 401.78 362.20 42.12 o 18 1 1 405.80 364.71 44.72 o 19 1 1 566.07 560.05 53.66 o -19 2 1 574.65 509.21 65.65 o -18 2 1 41.03 21.78 37.59 o -17 2 1 88.71 94.91 39.96 o -16 2 1 415.37 384.42 52.68 o -15 2 1 80.96 53.56 32.14 o -14 2 1 2793.30 2615.74 97.35 o -13 2 1 14.53 12.72 25.42 o -12 2 1 923.05 846.58 57.74 o -11 2 1 7933.85 8609.45 279.75 o -10 2 1 922.59 728.71 46.57 o -9 2 1 1030.31 837.10 32.86 o -8 2 1 123.30 124.20 18.15 o -7 2 1 6021.78 6282.43 89.28 o -6 2 1 10007.65 11774.17 157.31 o -5 2 1 20064.88 20333.21 204.50 o -4 2 1 43.89 34.37 9.16 o -2 2 1 15012.78 17351.71 225.29 o 0 2 1 5771.15 5451.22 89.09 o 2 2 1 7309.66 7573.25 96.73 o 3 2 1 31917.05 38199.43 258.98 o 5 2 1 870.41 869.98 24.85 o 6 2 1 4863.12 5452.40 82.38 o 7 2 1 370.94 368.00 19.36 o 8 2 1 4204.14 3757.49 107.02 o 9 2 1 352.10 293.51 26.57 o 10 2 1 0.69 15.72 20.40 o 11 2 1 4884.37 4837.10 116.26 o 12 2 1 684.63 667.87 66.08 o 13 2 1 16.02 20.76 26.95 o 14 2 1 32.35 0.77 23.80 o 15 2 1 7.37 -4.80 25.16 o 16 2 1 487.83 504.77 50.72 o 17 2 1 725.75 669.72 53.28 o 18 2 1 27.52 9.29 29.50 o 19 2 1 0.18 -19.91 32.14 o -19 3 1 471.10 280.18 48.84 o -18 3 1 339.75 226.39 50.92 o -17 3 1 158.44 126.07 43.17 o -16 3 1 879.31 857.06 70.46 o -15 3 1 3593.52 3727.17 156.84 o -14 3 1 73.79 41.10 29.68 o -13 3 1 1107.70 1128.11 65.90 o -12 3 1 2248.76 2517.50 88.83 o -11 3 1 314.79 279.33 36.49 o -10 3 1 11714.92 13439.60 440.47 o -9 3 1 1483.29 1392.67 44.31 o -8 3 1 1792.82 2074.82 50.63 o -7 3 1 24036.24 26489.36 390.34 o -6 3 1 10429.44 10951.05 159.79 o -5 3 1 10737.36 12239.03 183.66 o -4 3 1 11159.06 12385.32 127.43 o -2 3 1 31386.71 39873.20 629.58 o -1 3 1 85819.13 102742.32 1105.48 o 0 3 1 8792.31 8835.31 168.41 o 1 3 1 3195.86 4151.99 67.42 o 2 3 1 53797.99 67925.11 502.56 o 3 3 1 3822.54 3541.55 71.27 o 4 3 1 23658.76 27225.74 389.79 o 5 3 1 113.88 87.79 11.39 o 7 3 1 53871.62 62577.84 1085.35 o 8 3 1 3837.16 4467.44 89.80 o 10 3 1 35.21 8.13 17.51 o 11 3 1 703.68 691.65 45.81 o 12 3 1 4512.39 4576.30 103.19 o 13 3 1 3758.35 4367.03 105.78 o 14 3 1 167.75 136.32 31.32 o 15 3 1 489.77 353.28 43.78 o 16 3 1 1073.54 1012.62 66.66 o 17 3 1 145.54 134.79 33.57 o 18 3 1 424.49 627.93 53.94 o 19 3 1 7.67 1.61 33.19 o -19 4 1 27.96 15.49 37.15 o -18 4 1 877.55 1079.70 72.12 o -17 4 1 606.52 774.64 72.83 o -16 4 1 886.11 843.32 72.59 o -15 4 1 46.58 55.69 36.34 o -14 4 1 745.22 739.48 62.51 o -13 4 1 4589.32 4443.40 122.55 o -12 4 1 14101.99 15397.16 216.90 o -11 4 1 105.83 52.80 25.26 o -10 4 1 1934.10 1908.78 47.12 o -9 4 1 10171.77 10869.48 120.25 o -8 4 1 1803.29 1715.22 45.97 o -7 4 1 21365.73 25406.03 189.15 o -5 4 1 19878.39 19353.04 151.51 o -4 4 1 56756.19 63610.59 501.58 o -3 4 1 2227.77 2802.14 53.01 o -2 4 1 1534.98 1478.94 35.70 o -1 4 1 23717.17 23851.94 311.60 o 1 4 1 86475.24 91817.05 371.32 o 2 4 1 40957.03 45072.05 273.68 o 4 4 1 23450.32 28108.21 391.56 o 5 4 1 13427.65 14170.51 181.60 o 6 4 1 2272.78 2098.47 40.53 o 7 4 1 8234.78 9509.54 120.38 o 8 4 1 196.18 186.64 17.72 o 9 4 1 6957.48 7379.73 199.41 o 10 4 1 13578.43 15187.67 285.35 o 11 4 1 930.06 923.54 49.95 o 12 4 1 21.45 26.58 22.69 o 13 4 1 2092.61 1814.97 71.68 o 14 4 1 0.45 -11.89 23.96 o 15 4 1 2979.10 3644.33 106.57 o 16 4 1 192.42 190.11 39.74 o 17 4 1 17.71 39.10 30.60 o 18 4 1 1570.18 1464.44 73.27 o -19 5 1 8.13 76.84 41.11 o -18 5 1 26.18 -3.25 34.41 o -17 5 1 1103.94 1193.37 72.69 o -16 5 1 1357.23 1355.88 73.68 o -15 5 1 518.11 413.51 54.82 o -14 5 1 1939.16 2208.47 94.67 o -13 5 1 254.96 260.69 41.65 o -12 5 1 1129.00 1033.97 63.09 o -11 5 1 1700.29 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