#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:25:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181166 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224576.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_2224576_Fobs loop_ _publ_author_name 'Wang, Fang-Ming' _publ_section_title ; 1-Methyl-4-(1-methyl-1H-benzimidazol-2-yl)pyridinium iodide ; _journal_coeditor_code BX2252 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o198 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 64.888 _cell_angle_beta 72.933 _cell_angle_gamma 76.394 _cell_length_a 7.7048 _cell_length_b 9.9264 _cell_length_c 10.1772 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bx2252Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11 R : P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.74 _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 28.04 52.50 7.00 o 2 0 0 27584.94 29257.13 246.35 o 3 0 0 54.41 89.93 16.42 o 4 0 0 4577.48 4696.70 111.60 o 5 0 0 214.70 228.58 32.71 o 6 0 0 933.76 907.19 62.60 o 7 0 0 30.21 36.21 22.48 o 8 0 0 222.53 227.37 45.77 o -7 1 0 325.97 343.14 47.79 o -6 1 0 32.36 27.73 19.52 o -5 1 0 930.94 962.12 55.60 o -4 1 0 60.46 66.64 17.77 o -3 1 0 3454.18 3776.31 81.44 o -2 1 0 518.15 507.78 23.83 o -1 1 0 3487.20 3964.52 40.07 o 0 1 0 3.53 6.46 4.17 o 1 1 0 5473.47 5867.49 413.55 o 2 1 0 4101.45 4234.42 81.31 o 3 1 0 5300.51 5633.64 112.00 o 4 1 0 2044.83 2289.18 80.50 o 5 1 0 3202.38 3257.09 108.23 o 6 1 0 932.34 911.90 64.62 o 7 1 0 617.82 595.01 58.42 o 8 1 0 115.73 119.94 36.48 o -8 2 0 290.76 348.93 56.67 o -7 2 0 4.74 7.81 17.37 o -6 2 0 682.01 581.82 57.35 o -5 2 0 3.77 3.49 8.90 o -4 2 0 2530.32 2678.40 135.56 o -3 2 0 0.36 0.46 5.84 o -2 2 0 5305.08 5797.70 63.50 o -1 2 0 24.63 35.81 11.04 o 0 2 0 7839.12 6873.96 230.40 o 1 2 0 168.45 167.60 11.20 o 2 2 0 4737.15 4705.71 332.31 o 3 2 0 758.38 746.89 30.18 o 4 2 0 1319.31 1362.61 65.29 o 5 2 0 680.04 625.03 49.67 o 6 2 0 779.00 788.46 61.79 o 7 2 0 327.80 310.03 49.67 o 8 2 0 84.33 103.39 35.40 o -8 3 0 60.80 83.33 26.39 o -7 3 0 604.25 627.19 64.75 o -6 3 0 12.67 12.25 18.31 o -5 3 0 1495.79 1588.90 86.96 o -4 3 0 40.44 45.30 11.90 o -3 3 0 3531.76 3814.58 71.89 o -2 3 0 1121.24 1292.78 31.57 o -1 3 0 3922.51 3650.58 87.23 o 0 3 0 540.71 440.31 21.47 o 1 3 0 3370.19 3161.65 121.65 o 2 3 0 1775.58 1759.33 156.70 o 3 3 0 2860.59 2915.23 251.00 o 4 3 0 1410.43 1500.03 50.48 o 5 3 0 1162.54 1096.74 67.71 o 6 3 0 271.51 315.68 46.44 o 7 3 0 92.61 119.00 34.46 o 8 3 0 144.89 148.35 38.90 o -7 4 0 77.92 86.29 30.69 o -6 4 0 234.45 217.81 48.60 o -5 4 0 4.24 2.42 16.96 o -3 4 0 12.29 16.69 16.42 o -2 4 0 3347.10 3563.31 46.13 o -1 4 0 61.44 51.84 8.16 o 0 4 0 804.95 610.10 22.51 o 1 4 0 668.67 616.24 22.22 o 2 4 0 828.52 754.01 42.93 o 3 4 0 659.54 562.00 59.10 o 4 4 0 480.00 494.90 31.15 o 5 4 0 401.45 320.93 44.15 o 6 4 0 190.71 143.91 35.40 o 7 4 0 435.18 440.47 53.71 o 8 4 0 73.02 80.91 28.94 o -7 5 0 239.96 292.93 53.71 o -6 5 0 17.53 19.65 20.46 o -4 5 0 32.33 15.08 18.31 o -3 5 0 1978.13 1990.06 91.68 o -2 5 0 25.09 24.23 17.63 o -1 5 0 2436.49 2219.28 134.75 o 0 5 0 558.14 490.21 23.17 o 1 5 0 1679.82 1501.22 43.08 o 2 5 0 409.02 406.92 23.22 o 3 5 0 684.66 657.72 34.78 o 4 5 0 496.00 476.13 33.45 o 5 5 0 58.32 62.82 18.80 o 6 5 0 73.04 73.91 29.21 o 7 5 0 5.15 21.94 23.56 o 8 5 0 21.70 31.50 18.17 o -6 6 0 209.62 219.70 46.17 o -5 6 0 0.15 0.40 18.31 o -4 6 0 598.95 596.09 60.58 o -3 6 0 71.51 63.94 25.17 o -2 6 0 1025.81 933.58 65.29 o -1 6 0 435.52 352.70 40.25 o 0 6 0 1054.09 932.23 61.52 o 1 6 0 1601.55 1516.47 76.88 o 2 6 0 466.54 453.13 44.56 o 3 6 0 989.00 1014.37 62.19 o 4 6 0 430.19 477.77 34.89 o 5 6 0 448.41 455.08 40.79 o 6 6 0 22.66 33.18 18.79 o 7 6 0 138.94 155.21 44.83 o -5 7 0 206.30 225.08 48.06 o -4 7 0 33.79 51.02 27.33 o -3 7 0 227.51 197.75 43.62 o -2 7 0 175.17 136.23 37.42 o -1 7 0 445.45 462.28 50.35 o 0 7 0 897.45 963.33 68.12 o 1 7 0 1269.28 1114.77 72.29 o 2 7 0 1104.32 1122.67 145.59 o 3 7 0 495.10 521.10 41.46 o 4 7 0 454.66 477.74 37.92 o 5 7 0 11.45 28.15 16.70 o 6 7 0 342.65 363.93 41.34 o 7 7 0 12.36 7.94 27.06 o -4 8 0 90.85 151.71 39.17 o -3 8 0 175.54 185.37 45.10 o -2 8 0 51.85 56.81 29.89 o -1 8 0 217.33 264.52 48.46 o 0 8 0 76.25 88.31 31.77 o 1 8 0 75.84 103.93 34.19 o 2 8 0 0.54 7.81 21.14 o 3 8 0 150.89 206.52 35.27 o 4 8 0 6.62 8.71 16.22 o 5 8 0 330.88 439.74 44.07 o 6 8 0 0.68 11.55 18.56 o -3 9 0 154.43 141.08 37.02 o -2 9 0 140.46 181.33 43.35 o -1 9 0 112.14 145.52 39.98 o 0 9 0 176.27 191.56 44.42 o 1 9 0 86.47 83.19 32.44 o 2 9 0 314.36 328.87 56.27 o 3 9 0 17.30 24.10 26.79 o 4 9 0 112.20 191.83 49.40 o 5 9 0 0.57 1.85 18.85 o -2 10 0 62.12 88.85 28.94 o -1 10 0 249.91 283.10 53.04 o 0 10 0 20.26 27.46 18.04 o 1 10 0 139.54 180.52 43.62 o 2 10 0 11.98 18.98 28.94 o 3 10 0 135.24 179.18 52.37 o 4 10 0 0.17 0.67 29.62 o -2 -10 1 16.55 39.98 36.89 o -1 -10 1 81.27 112.94 44.42 o 0 -10 1 9.97 14.13 32.17 o -4 -9 1 114.32 113.48 41.73 o -3 -9 1 52.46 45.23 32.04 o -2 -9 1 191.81 200.85 49.54 o -1 -9 1 87.77 95.85 38.77 o 0 -9 1 272.46 319.99 58.29 o 1 -9 1 12.97 31.90 29.62 o 2 -9 1 240.94 211.22 52.90 o 3 -9 1 0.00 2.96 29.21 o -5 -8 1 143.52 164.91 33.95 o -4 -8 1 57.33 100.48 27.02 o -3 -8 1 599.82 680.29 125.26 o -2 -8 1 1.15 15.75 24.90 o -1 -8 1 973.34 1010.18 79.29 o 0 -8 1 12.85 18.71 24.77 o 1 -8 1 829.23 733.80 70.27 o 2 -8 1 0.70 0.00 21.40 o 3 -8 1 292.07 279.87 55.33 o 4 -8 1 1.89 5.12 13.73 o -6 -7 1 70.79 99.90 29.11 o -5 -7 1 0.24 0.00 14.23 o -4 -7 1 285.65 372.14 38.49 o -3 -7 1 65.55 79.04 20.92 o -2 -7 1 934.54 877.49 45.06 o -1 -7 1 168.24 182.81 40.25 o 0 -7 1 775.59 770.69 64.62 o 1 -7 1 1.70 13.87 21.14 o 2 -7 1 1123.21 940.17 73.10 o 3 -7 1 198.48 162.48 42.00 o 4 -7 1 717.43 641.46 65.69 o 5 -7 1 71.83 71.35 28.00 o -7 -6 1 174.65 185.10 49.81 o -6 -6 1 1.83 10.25 16.59 o -5 -6 1 697.85 821.78 50.11 o -4 -6 1 7.98 0.81 18.31 o -3 -6 1 1003.20 1012.36 114.02 o -2 -6 1 0.54 4.06 10.79 o -1 -6 1 803.30 841.80 38.67 o 0 -6 1 137.18 143.62 19.78 o 1 -6 1 996.04 844.06 62.33 o 2 -6 1 22.70 15.48 20.33 o 3 -6 1 1168.87 1122.04 78.21 o 4 -6 1 43.26 40.52 27.60 o 5 -6 1 353.42 407.09 59.50 o 6 -6 1 34.65 35.81 20.19 o -7 -5 1 27.12 29.48 25.98 o -6 -5 1 670.45 629.48 65.02 o -5 -5 1 55.84 77.29 21.50 o -4 -5 1 1079.80 1079.69 69.40 o -3 -5 1 75.73 86.24 18.26 o -2 -5 1 1529.30 1520.11 50.59 o -1 -5 1 3.66 5.52 8.72 o 0 -5 1 1763.60 1664.94 71.95 o 1 -5 1 126.13 152.97 17.00 o 2 -5 1 1093.82 951.08 62.87 o 3 -5 1 129.22 131.52 32.58 o 4 -5 1 706.77 665.55 59.50 o 5 -5 1 86.45 63.81 29.21 o 6 -5 1 160.50 147.00 37.69 o 7 -5 1 31.58 53.04 19.79 o -8 -4 1 28.73 24.77 15.21 o -7 -4 1 213.44 205.29 45.37 o -6 -4 1 85.81 79.83 29.48 o -5 -4 1 1549.18 1441.22 84.67 o -4 -4 1 11.99 17.42 11.41 o -3 -4 1 4371.77 4412.82 457.43 o -2 -4 1 185.15 186.81 19.62 o -1 -4 1 7576.07 7595.76 98.15 o 0 -4 1 716.56 576.52 37.63 o 1 -4 1 6615.43 6708.20 371.21 o 2 -4 1 111.57 120.48 13.59 o 4 -4 1 37.23 18.71 17.50 o 5 -4 1 569.60 558.53 55.87 o 6 -4 1 200.11 195.74 45.23 o 7 -4 1 71.25 86.02 31.10 o -8 -3 1 111.63 156.29 40.65 o -7 -3 1 45.43 64.62 27.60 o -6 -3 1 593.03 511.41 53.85 o -5 -3 1 5.16 5.92 13.33 o -4 -3 1 1953.94 1943.74 156.96 o -3 -3 1 0.20 1.98 7.23 o -2 -3 1 2103.47 1832.60 168.88 o -1 -3 1 369.21 337.78 19.22 o 0 -3 1 5510.66 4751.24 116.65 o 1 -3 1 2373.22 2333.69 126.07 o 2 -3 1 1667.30 1721.43 71.68 o 3 -3 1 1299.85 1368.72 38.65 o 4 -3 1 749.76 763.05 33.65 o 5 -3 1 749.71 708.23 59.10 o 6 -3 1 527.06 566.88 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59.10 o -5 4 1 260.19 282.16 44.69 o -3 4 1 753.97 749.69 52.50 o -2 4 1 1356.91 1302.70 61.92 o -1 4 1 713.04 755.48 44.02 o 0 4 1 2311.81 2040.27 67.58 o 1 4 1 970.20 948.30 38.13 o 2 4 1 4838.22 5253.50 220.78 o 3 4 1 30.21 26.62 9.36 o 4 4 1 1494.19 1417.56 83.67 o 5 4 1 50.85 28.40 17.37 o 6 4 1 852.98 741.88 62.06 o 7 4 1 24.91 26.39 23.69 o 8 4 1 178.20 165.85 40.12 o -7 5 1 122.70 197.62 42.27 o -6 5 1 269.59 268.83 51.15 o -5 5 1 250.58 250.39 45.37 o -4 5 1 345.87 342.60 46.17 o -3 5 1 1213.17 1143.04 68.92 o -2 5 1 1.05 13.73 14.94 o -1 5 1 4862.69 4211.53 114.83 o 0 5 1 1.09 9.63 11.85 o 1 5 1 6536.62 6292.56 313.26 o 2 5 1 145.17 168.75 13.08 o 3 5 1 4897.60 5082.14 453.60 o 4 5 1 4.45 6.38 9.52 o 5 5 1 2296.17 2204.86 108.30 o 6 5 1 10.07 7.40 16.02 o 7 5 1 622.45 617.22 64.08 o 8 5 1 71.29 49.67 22.89 o -6 6 1 311.87 333.99 56.00 o -5 6 1 41.12 56.00 27.60 o -4 6 1 681.16 657.21 62.33 o -3 6 1 92.49 88.71 28.00 o -2 6 1 1680.31 1543.94 81.04 o -1 6 1 93.05 67.85 24.23 o 0 6 1 1598.41 1339.32 70.27 o 1 6 1 23.28 28.37 8.24 o 2 6 1 1528.29 1516.20 69.17 o 3 6 1 64.65 59.49 14.95 o 4 6 1 787.77 773.59 119.00 o 5 6 1 170.95 183.08 27.14 o 6 6 1 474.37 434.75 39.17 o 7 6 1 91.86 97.19 35.40 o 8 6 1 261.11 215.39 53.58 o -5 7 1 301.92 351.35 56.94 o -4 7 1 0.21 0.00 16.96 o -3 7 1 885.53 954.98 74.04 o -2 7 1 8.24 6.19 18.17 o -1 7 1 1994.48 1795.67 90.87 o 0 7 1 30.54 19.25 18.04 o 1 7 1 1169.59 1127.26 77.20 o 2 7 1 8.44 3.31 8.84 o 3 7 1 614.77 593.83 35.69 o 4 7 1 48.23 38.49 15.66 o 5 7 1 422.16 431.65 36.19 o 6 7 1 28.60 24.90 16.19 o 7 7 1 209.41 224.95 51.56 o -5 8 1 16.93 42.94 24.90 o -4 8 1 410.14 443.43 62.06 o -3 8 1 26.30 17.90 24.23 o -2 8 1 954.20 792.90 70.14 o -1 8 1 58.36 67.17 29.62 o 0 8 1 1086.57 1053.25 74.17 o 1 8 1 114.09 101.10 32.44 o 2 8 1 510.20 498.90 53.17 o 3 8 1 323.70 317.76 30.60 o 4 8 1 482.43 554.71 39.98 o 5 8 1 87.50 107.25 24.62 o 6 8 1 85.17 113.50 28.75 o 7 8 1 0.43 6.60 25.44 o -4 9 1 0.24 1.88 15.88 o -3 9 1 203.55 181.73 42.67 o -2 9 1 0.48 5.52 20.46 o -1 9 1 311.28 348.93 55.19 o 0 9 1 19.86 28.27 24.50 o 1 9 1 694.69 686.82 66.10 o 2 9 1 42.01 47.79 26.52 o 3 9 1 614.39 552.74 58.83 o 4 9 1 12.51 43.48 22.35 o 5 9 1 266.04 338.70 53.71 o 6 9 1 49.37 62.22 26.56 o -2 10 1 138.16 167.87 38.77 o -1 10 1 7.76 41.46 25.04 o 0 10 1 244.43 302.35 53.98 o 1 10 1 44.05 82.79 29.62 o 2 10 1 170.79 193.31 43.75 o 3 10 1 103.04 90.60 27.73 o 4 10 1 88.53 127.48 32.85 o 5 10 1 46.13 68.39 21.94 o 1 11 1 32.20 46.71 21.54 o 2 11 1 22.56 66.23 22.35 o -3 -9 2 164.73 179.04 50.62 o -2 -9 2 6.61 0.00 27.33 o -1 -9 2 160.04 161.00 48.06 o 0 -9 2 43.58 60.44 35.27 o 1 -9 2 120.65 149.56 46.31 o 2 -9 2 42.08 43.75 36.08 o -5 -8 2 1.53 8.54 23.19 o -4 -8 2 129.72 164.23 47.52 o -3 -8 2 23.54 40.78 19.57 o -2 -8 2 203.67 235.99 49.94 o -1 -8 2 82.65 99.21 35.94 o 0 -8 2 305.38 361.85 58.02 o 1 -8 2 158.76 158.58 43.08 o 2 -8 2 99.30 77.14 36.21 o 3 -8 2 131.80 149.96 44.83 o 4 -8 2 53.56 61.92 36.21 o -6 -7 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