#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223169.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_2223169_Fobs loop_ _publ_author_name 'Booysen, Irvin' 'Gerber, Thomas I. A.' 'Hosten, Eric' 'Mayer, Peter' _publ_section_title ; 6-(2-Hydroxyphenyl)-5,6-dihydrobenzimidazolo[1,2-c]quinazolin-12-ium bromide ethanol solvate ; _journal_coeditor_code NG2630 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2216 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.832 _cell_angle_beta 77.203 _cell_angle_gamma 84.674 _cell_length_a 9.3438 _cell_length_b 10.0736 _cell_length_c 10.8452 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.8008 _[local]_cod_data_source_file ng2630Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' no016 in P-1 (2) sir97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.16 _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 2 0 0 2605.53 2812.26 16.41 o 3 0 0 4525.40 4618.13 31.57 o 4 0 0 4531.15 4742.27 77.16 o 5 0 0 53.43 72.90 16.00 o 6 0 0 366.47 355.39 12.38 o 7 0 0 477.44 481.98 24.92 o 8 0 0 462.07 430.33 26.32 o 9 0 0 84.60 100.01 26.38 o 10 0 0 157.27 152.88 41.55 o 11 0 0 251.19 285.35 56.14 o -11 1 0 172.12 109.57 51.70 o -10 1 0 203.53 209.49 30.10 o -9 1 0 115.86 133.96 25.25 o -8 1 0 21.84 13.40 21.16 o -7 1 0 40.02 28.85 20.33 o -6 1 0 2088.76 2025.17 35.84 o -5 1 0 1488.64 1465.38 14.34 o -4 1 0 579.54 601.28 33.67 o -3 1 0 2808.90 2931.66 50.46 o -2 1 0 5618.91 6000.31 94.50 o 2 1 0 2922.96 3141.36 31.08 o 3 1 0 1990.80 2104.48 21.77 o 4 1 0 2376.27 2398.59 27.50 o 5 1 0 46.76 47.56 9.57 o 6 1 0 302.38 297.04 13.82 o 7 1 0 1132.03 1091.85 40.20 o 8 1 0 1193.15 1258.91 35.71 o 9 1 0 97.02 84.51 25.60 o 10 1 0 143.51 116.00 49.03 o 11 1 0 128.06 127.89 56.07 o -11 2 0 51.86 33.07 48.81 o -10 2 0 12.15 5.67 29.13 o -9 2 0 469.84 486.98 32.08 o -8 2 0 637.76 645.67 30.81 o -7 2 0 33.85 33.73 22.14 o -6 2 0 113.54 113.45 5.75 o -5 2 0 2900.17 2841.71 20.68 o -4 2 0 29.93 18.05 6.04 o -3 2 0 0.80 -0.60 3.99 o -2 2 0 108.06 111.17 5.48 o -1 2 0 52.85 51.57 3.33 o 0 2 0 82.79 85.99 3.19 o 1 2 0 547.36 515.87 5.43 o 2 2 0 7491.13 7579.51 56.52 o 3 2 0 1044.36 1020.15 12.81 o 4 2 0 1834.85 1912.98 26.31 o 5 2 0 470.62 441.92 14.17 o 6 2 0 1473.88 1532.89 23.62 o 7 2 0 9.22 16.41 13.84 o 8 2 0 117.01 138.12 24.43 o 9 2 0 782.18 803.87 34.13 o 10 2 0 2.55 1.63 41.11 o 11 2 0 7.06 23.95 51.87 o -10 3 0 106.14 98.22 29.75 o -9 3 0 13.12 26.85 25.14 o -8 3 0 708.59 671.30 32.16 o -7 3 0 222.31 237.16 36.32 o -6 3 0 223.46 182.41 31.69 o -5 3 0 423.14 403.73 12.21 o -4 3 0 1190.60 1109.00 20.93 o -3 3 0 1303.43 1378.45 31.60 o -2 3 0 467.52 481.32 7.53 o -1 3 0 2646.87 2833.94 44.30 o 0 3 0 4966.10 5243.11 18.90 o 1 3 0 10.56 10.09 4.53 o 2 3 0 662.39 671.23 11.88 o 3 3 0 2166.34 2040.06 23.07 o 4 3 0 435.76 421.43 17.59 o 5 3 0 8.91 25.44 15.07 o 6 3 0 797.00 777.57 25.99 o 7 3 0 304.52 313.40 23.16 o 8 3 0 50.02 44.83 20.25 o 9 3 0 484.66 470.76 51.69 o 10 3 0 281.25 319.53 49.58 o 11 3 0 18.17 45.14 52.53 o -10 4 0 32.26 37.18 32.87 o -9 4 0 38.22 42.49 27.05 o -8 4 0 6.83 7.10 32.08 o -7 4 0 146.63 174.22 32.05 o -6 4 0 200.36 193.52 30.58 o -5 4 0 109.01 111.07 8.22 o -4 4 0 128.51 117.17 7.10 o -3 4 0 2092.17 1962.69 34.22 o -2 4 0 189.24 200.05 9.53 o -1 4 0 235.78 234.39 7.59 o 0 4 0 228.95 232.90 7.79 o 1 4 0 720.12 696.57 15.89 o 2 4 0 2.63 -0.06 6.57 o 3 4 0 31.55 16.36 8.15 o 4 4 0 1334.66 1312.23 18.35 o 5 4 0 368.92 351.11 21.58 o 6 4 0 43.93 43.37 19.96 o 7 4 0 678.80 645.76 29.63 o 8 4 0 1353.98 1360.72 73.95 o 9 4 0 18.72 -3.19 40.44 o 10 4 0 237.36 238.54 51.39 o 11 4 0 344.55 404.54 61.54 o -10 5 0 1.92 9.01 33.75 o -9 5 0 145.70 132.55 30.69 o -8 5 0 7.40 0.86 38.66 o -7 5 0 5.10 -14.64 34.55 o -6 5 0 6.26 4.67 30.69 o 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58.94 o -8 7 0 86.24 68.85 37.77 o -7 7 0 546.82 510.06 43.80 o -6 7 0 194.70 210.54 38.74 o -5 7 0 55.57 39.60 15.28 o -4 7 0 292.81 276.64 19.71 o -3 7 0 1450.28 1440.70 38.80 o -2 7 0 91.60 97.44 15.36 o -1 7 0 748.68 757.26 24.16 o 0 7 0 1337.36 1382.34 48.33 o 1 7 0 89.22 94.34 9.52 o 2 7 0 251.78 248.51 9.82 o 3 7 0 445.48 474.61 16.03 o 4 7 0 955.60 973.13 21.05 o 5 7 0 5.35 3.59 14.80 o 6 7 0 19.23 15.20 16.44 o 7 7 0 569.28 568.76 43.40 o 8 7 0 161.42 157.38 39.57 o 9 7 0 7.48 -2.62 35.35 o -8 8 0 0.31 7.77 48.88 o -7 8 0 13.79 -0.13 42.60 o -6 8 0 386.49 420.66 45.59 o -5 8 0 21.67 32.20 34.15 o -4 8 0 18.64 22.79 17.54 o -3 8 0 212.78 197.50 20.78 o -2 8 0 449.26 473.62 21.89 o -1 8 0 40.72 37.61 18.21 o 0 8 0 494.25 533.22 25.06 o 1 8 0 161.32 185.53 20.54 o 2 8 0 297.83 298.96 14.55 o 3 8 0 43.15 41.28 22.38 o 4 8 0 192.12 204.87 28.55 o 5 8 0 736.52 722.74 44.37 o 6 8 0 173.93 168.93 41.34 o 7 8 0 705.82 653.52 49.50 o 8 8 0 278.75 271.07 45.31 o 9 8 0 22.46 78.84 43.21 o -7 9 0 165.52 132.46 48.28 o -6 9 0 143.76 137.09 44.82 o -5 9 0 344.66 319.54 41.22 o -4 9 0 60.29 56.70 20.77 o -3 9 0 5.76 4.27 25.00 o -2 9 0 210.14 212.75 29.24 o -1 9 0 117.88 130.09 25.05 o 0 9 0 0.67 12.80 20.67 o 1 9 0 108.94 116.44 24.52 o 2 9 0 387.17 401.83 29.46 o 3 9 0 3.28 3.03 25.40 o 4 9 0 34.79 21.34 32.84 o 5 9 0 95.28 97.92 42.15 o 6 9 0 349.93 397.17 47.12 o 7 9 0 163.90 144.18 46.29 o 8 9 0 29.79 36.48 42.75 o -6 10 0 26.16 5.14 39.75 o -5 10 0 8.49 5.93 34.02 o -4 10 0 55.70 48.45 39.36 o -3 10 0 173.72 199.13 23.94 o -2 10 0 46.48 14.32 29.10 o -1 10 0 108.80 96.47 33.32 o 0 10 0 386.96 426.42 27.47 o 1 10 0 7.22 -8.62 21.12 o 2 10 0 187.50 172.87 26.73 o 3 10 0 271.95 275.08 44.29 o 4 10 0 2.45 5.10 41.13 o 5 10 0 0.24 -1.93 34.86 o 6 10 0 95.12 89.82 41.82 o 7 10 0 68.47 87.65 45.47 o -4 11 0 11.63 13.03 39.71 o -3 11 0 327.48 317.46 28.83 o -2 11 0 5.06 6.10 33.05 o -1 11 0 0.39 10.15 35.22 o 0 11 0 242.56 246.93 38.31 o 1 11 0 135.81 153.36 42.47 o 2 11 0 1.14 5.96 40.02 o 3 11 0 17.42 28.32 31.96 o 4 11 0 67.60 98.44 37.10 o 5 11 0 174.84 141.08 48.20 o 6 11 0 0.14 -4.84 48.16 o -2 12 0 13.30 26.09 36.35 o -1 12 0 9.72 39.64 37.11 o 0 12 0 5.22 -6.49 40.49 o 1 12 0 11.66 0.84 34.55 o 2 12 0 48.38 52.06 35.58 o 3 12 0 23.60 17.72 45.44 o 4 12 0 72.55 67.57 48.97 o -3 -12 1 3.11 -7.16 47.28 o -2 -12 1 0.59 -10.61 42.02 o -1 -12 1 26.11 69.20 44.39 o 0 -12 1 56.03 96.63 36.32 o 1 -12 1 56.41 39.33 34.67 o 2 -12 1 17.47 19.74 35.14 o -5 -11 1 30.75 7.42 48.05 o -3 -11 1 60.99 77.64 44.88 o -2 -11 1 29.64 48.00 38.08 o -1 -11 1 57.55 48.51 38.78 o 0 -11 1 87.12 85.90 34.98 o 1 -11 1 73.19 55.82 35.17 o 2 -11 1 13.07 -3.20 31.43 o 3 -11 1 67.31 63.47 24.66 o 4 -11 1 91.04 83.04 39.10 o -7 -10 1 14.35 25.58 49.05 o -6 -10 1 147.61 133.83 42.20 o -5 -10 1 73.56 65.86 43.71 o -4 -10 1 143.48 137.23 41.54 o -3 -10 1 402.13 428.44 49.89 o -2 -10 1 165.90 182.13 39.52 o -1 -10 1 144.28 167.91 39.36 o 0 -10 1 111.92 103.51 34.76 o 1 -10 1 108.76 118.34 34.25 o 2 -10 1 120.85 136.76 31.76 o 3 -10 1 32.66 26.24 20.48 o 4 -10 1 1.89 -4.64 38.95 o 5 -10 1 40.20 50.14 41.57 o 6 -10 1 112.01 63.82 46.20 o -8 -9 1 308.09 329.16 53.18 o -7 -9 1 16.22 7.16 36.91 o -6 -9 1 35.63 32.57 36.19 o -5 -9 1 141.09 125.16 43.16 o -4 -9 1 528.20 492.73 46.79 o -3 -9 1 2.19 7.55 38.63 o -2 -9 1 186.78 181.89 38.88 o -1 -9 1 375.43 422.36 42.03 o 0 -9 1 95.49 106.32 33.53 o 1 -9 1 79.44 74.50 28.43 o 2 -9 1 522.76 599.19 37.96 o 3 -9 1 97.97 84.34 21.20 o 4 -9 1 0.79 -5.92 19.23 o 5 -9 1 2.28 7.29 33.35 o 6 -9 1 119.92 130.33 36.10 o 7 -9 1 1.57 11.36 37.10 o -9 -8 1 95.61 68.66 41.65 o -8 -8 1 194.42 173.13 39.90 o -7 -8 1 9.54 18.03 40.40 o -6 -8 1 167.23 156.98 40.04 o -5 -8 1 277.44 250.40 42.17 o -4 -8 1 438.36 436.01 44.89 o -3 -8 1 197.93 202.40 18.01 o -2 -8 1 268.23 241.29 19.86 o -1 -8 1 3.57 0.02 15.38 o 0 -8 1 797.27 821.56 42.78 o 1 -8 1 433.88 422.63 32.52 o 2 -8 1 277.93 273.53 29.02 o 3 -8 1 274.45 269.03 27.55 o 4 -8 1 237.26 208.93 20.25 o 5 -8 1 20.68 34.18 34.82 o 6 -8 1 449.80 442.64 41.88 o 7 -8 1 9.93 -4.91 34.75 o 8 -8 1 88.35 70.69 47.51 o -9 -7 1 239.87 258.51 44.23 o -8 -7 1 11.04 -15.15 38.20 o -7 -7 1 2.46 4.40 20.60 o -6 -7 1 353.53 356.31 24.68 o -5 -7 1 424.27 431.95 23.02 o -4 -7 1 132.79 130.57 16.72 o -3 -7 1 165.92 149.96 17.10 o -2 -7 1 1432.13 1527.70 27.60 o -1 -7 1 34.09 35.76 12.21 o 0 -7 1 173.87 187.28 13.51 o 1 -7 1 269.60 264.37 17.99 o 2 -7 1 45.63 48.04 14.50 o 3 -7 1 77.77 65.18 16.42 o 4 -7 1 631.41 624.42 23.48 o 5 -7 1 88.90 96.28 31.47 o 6 -7 1 46.46 48.23 34.42 o 7 -7 1 140.29 77.53 41.74 o 8 -7 1 113.92 106.82 43.61 o -10 -6 1 3.63 20.35 49.04 o -9 -6 1 84.82 78.81 21.18 o -8 -6 1 514.99 523.35 25.84 o -7 -6 1 300.49 295.07 29.30 o -6 -6 1 193.86 199.04 20.52 o -5 -6 1 170.46 161.39 18.29 o -4 -6 1 779.63 797.41 24.00 o -3 -6 1 181.79 192.88 14.78 o -2 -6 1 1609.93 1620.78 45.79 o -1 -6 1 727.15 702.54 16.83 o 0 -6 1 14.05 8.69 10.51 o 1 -6 1 388.59 400.72 17.54 o 2 -6 1 92.44 85.39 8.79 o 3 -6 1 554.26 584.02 21.31 o 4 -6 1 159.46 152.87 15.97 o 5 -6 1 312.85 323.70 16.91 o 6 -6 1 156.62 182.15 35.10 o 7 -6 1 419.59 350.53 45.06 o 8 -6 1 155.08 135.39 42.42 o 9 -6 1 92.27 99.01 33.44 o -10 -5 1 78.99 86.60 30.56 o -9 -5 1 282.38 324.56 30.26 o -8 -5 1 43.60 72.23 18.98 o -7 -5 1 490.39 501.58 21.53 o -6 -5 1 292.89 304.81 18.12 o -5 -5 1 31.30 41.90 16.21 o -4 -5 1 2470.40 2448.33 34.10 o -3 -5 1 239.23 267.37 21.48 o -2 -5 1 116.17 119.34 11.83 o -1 -5 1 2581.34 2570.51 69.67 o 0 -5 1 4470.01 4546.21 38.51 o 1 -5 1 3.36 -1.94 9.09 o 2 -5 1 367.14 366.07 12.12 o 3 -5 1 771.87 725.25 26.72 o 4 -5 1 1856.54 1856.41 28.81 o 5 -5 1 0.54 6.19 10.85 o 6 -5 1 895.13 865.47 44.88 o 7 -5 1 1554.17 1514.69 59.12 o 8 -5 1 2.95 1.82 30.03 o 9 -5 1 40.15 29.52 31.06 o 10 -5 1 270.09 258.92 38.64 o -10 -4 1 52.86 68.31 30.47 o -9 -4 1 203.33 215.30 27.92 o -8 -4 1 11.74 16.74 17.31 o -7 -4 1 444.76 460.49 21.36 o -6 -4 1 957.79 958.25 23.38 o -5 -4 1 440.96 455.12 17.66 o -4 -4 1 486.73 462.33 15.10 o -3 -4 1 945.92 948.38 19.81 o -2 -4 1 3919.57 3988.01 33.88 o -1 -4 1 839.25 901.19 14.30 o 0 -4 1 1901.94 1740.41 37.26 o 1 -4 1 3640.05 3624.74 51.64 o 2 -4 1 819.01 805.09 12.89 o 3 -4 1 709.08 683.75 16.40 o 4 -4 1 1514.43 1490.34 20.54 o 5 -4 1 426.22 445.06 14.70 o 6 -4 1 185.33 192.10 29.71 o 7 -4 1 470.42 520.76 40.71 o 8 -4 1 578.05 583.65 33.55 o 9 -4 1 118.92 77.32 30.25 o 10 -4 1 64.64 80.99 33.96 o -10 -3 1 250.52 298.67 51.12 o -9 -3 1 1071.75 1103.50 60.68 o -8 -3 1 23.47 15.64 19.71 o -7 -3 1 60.25 69.54 20.22 o -6 -3 1 205.78 221.05 26.80 o -5 -3 1 2135.27 2103.50 49.21 o -4 -3 1 1634.90 1647.28 31.54 o -3 -3 1 119.91 96.57 9.55 o -2 -3 1 1437.04 1355.29 18.02 o -1 -3 1 7208.32 7606.23 36.57 o 0 -3 1 59.22 48.71 6.38 o 1 -3 1 2058.95 2064.63 24.65 o 2 -3 1 1959.52 1840.79 46.11 o 3 -3 1 434.95 394.86 11.13 o 4 -3 1 43.93 38.27 5.96 o 5 -3 1 744.47 710.23 14.16 o 6 -3 1 581.25 573.51 38.17 o 7 -3 1 306.44 284.13 27.06 o 8 -3 1 785.25 809.93 33.19 o 9 -3 1 344.07 359.80 29.58 o 10 -3 1 26.96 16.29 29.76 o -11 -2 1 198.96 171.72 53.06 o -10 -2 1 85.50 146.76 44.63 o -9 -2 1 258.07 225.65 45.79 o -8 -2 1 40.49 65.17 15.69 o -7 -2 1 1573.67 1595.38 26.27 o -6 -2 1 22.53 29.61 17.31 o -5 -2 1 1703.20 1776.49 26.60 o -4 -2 1 3068.31 3140.66 48.49 o -3 -2 1 13.24 18.50 7.21 o -2 -2 1 1053.07 1016.22 27.44 o -1 -2 1 15002.88 16366.44 350.64 o 0 -2 1 174.70 204.99 10.34 o 1 -2 1 291.35 312.91 6.24 o 2 -2 1 5723.03 5469.59 117.02 o 3 -2 1 2373.39 2394.29 27.67 o 4 -2 1 290.60 287.62 10.41 o 5 -2 1 291.45 284.57 13.24 o 6 -2 1 1834.37 1797.51 35.04 o 7 -2 1 256.04 249.50 23.28 o 8 -2 1 96.27 102.75 23.53 o 9 -2 1 173.13 177.11 29.95 o 10 -2 1 337.72 349.97 34.30 o 11 -2 1 16.47 18.90 32.56 o -11 -1 1 58.96 71.35 54.26 o -10 -1 1 283.97 401.94 50.86 o -9 -1 1 120.41 162.77 38.89 o -8 -1 1 26.42 44.70 21.21 o -7 -1 1 1851.62 1868.75 49.18 o -6 -1 1 410.13 446.60 21.23 o -5 -1 1 201.03 224.35 15.31 o -4 -1 1 2103.35 2118.31 24.33 o -3 -1 1 263.88 242.74 17.99 o -2 -1 1 1363.24 1481.42 23.07 o 2 -1 1 258.05 285.74 10.14 o 3 -1 1 3546.76 3525.93 24.74 o 4 -1 1 113.90 90.71 8.87 o 5 -1 1 59.48 45.06 14.33 o 6 -1 1 250.94 251.31 20.55 o 7 -1 1 645.10 665.84 28.60 o 8 -1 1 1161.67 1124.85 47.63 o 9 -1 1 106.77 78.67 25.13 o 10 -1 1 416.06 398.09 31.97 o 11 -1 1 373.21 398.71 38.09 o -11 0 1 3.74 4.82 51.48 o -10 0 1 216.07 197.56 48.17 o -9 0 1 717.00 753.33 32.22 o -8 0 1 28.48 25.29 20.70 o -7 0 1 1.96 1.01 19.73 o -6 0 1 938.90 918.23 38.28 o -5 0 1 1471.58 1394.40 40.98 o -4 0 1 15.25 21.03 11.80 o -3 0 1 1184.08 1158.23 26.15 o -2 0 1 1190.16 1191.42 45.31 o 2 0 1 352.48 412.28 6.20 o 3 0 1 92.25 102.19 5.21 o 4 0 1 158.35 134.11 5.98 o 5 0 1 1476.07 1523.65 30.95 o 6 0 1 1203.88 1277.30 31.86 o 7 0 1 17.74 14.81 6.11 o 8 0 1 2998.72 3045.69 49.98 o 9 0 1 92.54 122.18 27.49 o 10 0 1 0.02 12.02 28.10 o 11 0 1 255.01 310.19 55.88 o -10 1 1 91.43 126.72 47.06 o -9 1 1 120.44 142.81 26.33 o -8 1 1 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