#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:17:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180997 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207786.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_2207786_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'Velders, Aldrik H.' 'Spek, Anthony L.' _publ_section_title ; N-Methylbenzimidazole N-methylbenzimidazolium hexafluorophosphate ; _journal_coeditor_code HG6278 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o21 _journal_page_last o23 _journal_volume 62 _journal_year 2006 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.214 _cell_angle_gamma 90.000 _cell_length_a 14.9300 _cell_length_b 6.6524 _cell_length_c 9.0261 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7720 _cod_data_source_file hg6278Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S2290A 090600 K-CCD 150K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.09 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 0 324.92 265.33 6.66 o 4 0 0 669.90 711.26 18.92 o 6 0 0 185.55 171.15 6.16 o 8 0 0 893.38 1051.01 25.39 o 10 0 0 223.45 246.47 10.45 o 12 0 0 2450.82 2397.90 78.51 o 14 0 0 40.55 49.38 2.72 o 16 0 0 25.41 17.75 1.72 o 18 0 0 20.11 22.81 2.43 o 1 1 0 1290.99 1218.26 24.82 o 3 1 0 6131.79 5482.66 107.22 o 5 1 0 501.95 498.53 8.76 o 7 1 0 1141.50 1206.24 21.27 o 9 1 0 5.81 2.23 0.40 o 11 1 0 3.69 2.82 0.46 o 13 1 0 196.75 185.66 4.98 o 15 1 0 176.73 185.05 5.62 o 17 1 0 8.32 6.27 1.19 o 19 1 0 66.37 56.88 4.91 o 2 2 0 3086.17 3100.21 58.00 o 4 2 0 934.79 825.88 18.06 o 6 2 0 1756.83 1707.80 44.72 o 8 2 0 153.58 123.39 3.66 o 10 2 0 307.35 355.95 8.02 o 12 2 0 740.29 766.92 19.55 o 14 2 0 144.82 125.65 4.22 o 16 2 0 2.14 1.84 0.91 o 18 2 0 70.18 72.33 4.34 o 1 3 0 1166.97 1186.07 38.46 o 3 3 0 1211.35 1151.15 33.23 o 5 3 0 1652.78 1565.45 43.45 o 7 3 0 3633.46 3647.70 66.08 o 9 3 0 183.47 181.54 4.60 o 11 3 0 47.02 45.46 1.84 o 13 3 0 23.57 23.90 2.41 o 15 3 0 10.40 8.25 1.05 o 17 3 0 15.60 13.35 1.42 o 0 4 0 9426.91 8996.67 334.10 o 2 4 0 841.27 932.57 32.19 o 4 4 0 193.52 175.75 4.19 o 6 4 0 530.79 525.87 12.58 o 8 4 0 6.12 5.48 1.55 o 10 4 0 56.69 56.58 1.91 o 12 4 0 428.21 419.19 19.94 o 14 4 0 60.29 58.84 2.78 o 16 4 0 2.87 1.94 1.03 o 1 5 0 2.73 1.70 0.43 o 3 5 0 416.88 397.16 13.27 o 5 5 0 41.87 33.97 3.36 o 7 5 0 243.09 225.00 15.39 o 9 5 0 7.55 8.39 0.84 o 11 5 0 2.32 1.63 0.75 o 13 5 0 32.02 32.51 1.85 o 15 5 0 87.51 94.77 5.94 o 0 6 0 4039.51 4078.93 159.37 o 2 6 0 175.91 176.81 6.00 o 4 6 0 4.27 3.00 0.56 o 6 6 0 2.14 1.27 0.69 o 8 6 0 47.67 57.54 3.44 o 10 6 0 16.84 19.54 1.60 o 12 6 0 403.13 448.76 18.25 o 1 7 0 6.35 5.20 0.93 o 3 7 0 72.64 67.70 3.03 o 5 7 0 6.76 5.40 0.94 o 7 7 0 89.48 77.36 5.42 o 9 7 0 0.80 0.10 1.48 o 11 7 0 0.23 -0.10 1.17 o 0 8 0 975.34 993.70 54.87 o 2 8 0 180.07 183.37 8.59 o 4 8 0 1.64 1.57 1.53 o 6 8 0 18.52 17.05 1.69 o -18 0 1 0.31 0.95 1.34 o -16 0 1 123.38 133.70 6.35 o -14 0 1 1081.43 1104.88 39.41 o -12 0 1 128.40 127.78 4.91 o -10 0 1 28.02 16.19 0.88 o -8 0 1 1491.30 1504.46 55.68 o -6 0 1 1017.92 978.33 23.75 o -4 0 1 2100.47 2061.00 59.36 o 0 0 1 8.84 5.18 0.38 o 2 0 1 3425.51 3458.30 133.17 o 4 0 1 4279.58 4277.78 106.38 o 6 0 1 1611.16 1733.83 47.67 o 8 0 1 3419.07 3500.66 130.67 o 10 0 1 343.87 281.46 6.93 o 12 0 1 327.52 286.77 9.38 o 14 0 1 356.81 361.87 13.84 o 16 0 1 473.97 499.95 21.23 o 18 0 1 1.97 1.15 1.38 o -19 1 1 40.37 48.50 2.84 o -17 1 1 8.73 8.29 1.34 o -15 1 1 151.24 140.28 4.57 o -13 1 1 176.18 179.23 4.90 o -11 1 1 11.53 13.15 0.82 o -9 1 1 118.24 129.31 2.56 o -7 1 1 211.89 220.72 4.57 o -5 1 1 1221.76 1262.81 22.04 o -3 1 1 748.82 683.37 11.09 o -1 1 1 4753.96 4172.72 85.16 o 3 1 1 3196.87 2962.74 67.20 o 5 1 1 737.70 722.96 13.15 o 7 1 1 163.63 207.78 3.88 o 9 1 1 252.17 234.98 4.93 o 11 1 1 1611.88 1659.74 55.60 o 13 1 1 1021.45 988.51 24.08 o 15 1 1 53.27 65.40 2.45 o 17 1 1 28.51 32.96 1.96 o 19 1 1 16.49 18.41 1.93 o -18 2 1 1.88 0.43 0.98 o -16 2 1 5.98 9.85 1.11 o -14 2 1 194.27 196.39 6.19 o -12 2 1 530.78 506.06 18.18 o -10 2 1 347.62 332.21 11.86 o -8 2 1 99.51 84.85 1.74 o -6 2 1 593.93 547.05 11.36 o -4 2 1 1306.36 1202.74 20.23 o -2 2 1 3388.02 3315.01 74.32 o 0 2 1 6457.06 6149.45 128.63 o 2 2 1 91.86 90.11 1.98 o 4 2 1 5341.40 5064.91 110.96 o 6 2 1 343.39 285.11 4.72 o 8 2 1 6283.20 6508.87 113.31 o 10 2 1 124.22 122.59 3.69 o 12 2 1 33.31 24.22 1.10 o 14 2 1 0.87 0.23 0.62 o 16 2 1 245.42 232.18 11.79 o 18 2 1 13.37 9.26 1.93 o -17 3 1 9.71 9.31 1.34 o -15 3 1 1.28 1.09 0.94 o -13 3 1 5.45 4.61 0.53 o -11 3 1 0.08 -0.10 0.33 o -9 3 1 890.82 926.77 22.29 o -7 3 1 874.59 878.43 14.27 o -5 3 1 16.77 11.39 1.32 o -3 3 1 8.80 19.59 1.22 o -1 3 1 98.25 104.43 2.81 o 1 3 1 254.21 235.76 9.16 o 3 3 1 1150.46 1038.46 31.68 o 5 3 1 2078.61 1944.33 88.59 o 7 3 1 474.34 452.12 8.20 o 9 3 1 234.21 262.31 5.72 o 11 3 1 256.92 306.14 9.71 o 13 3 1 59.69 52.10 4.34 o 15 3 1 4.50 3.59 0.84 o 17 3 1 50.01 46.44 2.75 o -16 4 1 20.85 27.07 2.01 o -14 4 1 187.94 186.17 7.03 o -12 4 1 326.78 352.10 10.59 o -10 4 1 194.86 209.75 7.92 o -8 4 1 37.19 30.26 3.01 o -6 4 1 261.12 224.11 8.52 o -4 4 1 416.83 383.57 13.55 o -2 4 1 1229.46 1308.18 70.30 o 0 4 1 1892.53 2049.31 84.43 o 2 4 1 51.42 50.08 2.14 o 4 4 1 1444.25 1447.94 55.89 o 6 4 1 19.00 15.46 0.62 o 8 4 1 1964.43 2129.09 50.29 o 10 4 1 0.15 1.29 0.59 o 12 4 1 53.45 51.21 2.33 o 14 4 1 0.01 -0.93 1.12 o 16 4 1 219.13 214.77 10.30 o -15 5 1 59.70 66.36 3.14 o -13 5 1 52.64 56.90 3.36 o -11 5 1 2.21 1.91 1.41 o -9 5 1 96.88 99.88 7.61 o -7 5 1 3.82 3.15 0.91 o -5 5 1 53.27 53.85 1.97 o -3 5 1 45.12 40.56 1.62 o -1 5 1 297.23 287.97 9.90 o 1 5 1 657.53 660.60 32.48 o 3 5 1 227.88 201.95 10.04 o 5 5 1 36.54 28.62 1.25 o 7 5 1 101.16 114.47 5.25 o 9 5 1 0.13 -1.10 1.10 o 11 5 1 196.72 223.15 6.93 o 13 5 1 201.11 197.59 8.75 o 15 5 1 8.21 9.44 1.41 o -12 6 1 74.26 69.54 3.48 o -10 6 1 84.69 95.61 4.82 o -8 6 1 12.39 13.74 1.96 o -6 6 1 3.65 2.10 0.80 o -4 6 1 94.00 87.15 2.82 o -2 6 1 810.33 893.20 68.92 o 0 6 1 187.82 174.33 6.08 o 2 6 1 60.29 56.42 2.15 o 4 6 1 148.56 144.86 6.18 o 6 6 1 134.97 137.58 12.17 o 8 6 1 409.54 408.05 22.81 o 10 6 1 0.03 -0.88 0.88 o 12 6 1 0.33 0.03 1.00 o -11 7 1 0.71 1.55 1.19 o -9 7 1 64.37 66.37 5.53 o -7 7 1 4.37 5.53 1.38 o -3 7 1 2.63 2.84 0.81 o -1 7 1 42.79 37.63 1.91 o 1 7 1 122.63 127.01 4.13 o 3 7 1 22.26 17.78 1.30 o 5 7 1 6.89 4.20 2.58 o 7 7 1 46.23 38.53 2.32 o 9 7 1 2.65 1.72 1.57 o 11 7 1 74.24 84.04 4.50 o -6 8 1 0.40 2.42 1.46 o -4 8 1 22.83 22.60 3.03 o -2 8 1 164.63 148.29 7.25 o 0 8 1 230.10 231.44 10.61 o 2 8 1 4.31 3.37 1.24 o 4 8 1 57.21 59.90 3.63 o 6 8 1 18.42 13.16 2.62 o -18 0 2 247.46 265.82 16.37 o -16 0 2 38.71 32.59 2.43 o -14 0 2 280.12 271.21 10.45 o -12 0 2 1187.21 1129.74 40.37 o -10 0 2 562.51 562.32 29.54 o -8 0 2 389.07 382.54 9.57 o -6 0 2 369.02 368.05 9.43 o -4 0 2 1036.23 1147.01 51.58 o -2 0 2 1942.61 1898.73 42.77 o 0 0 2 3324.80 3543.14 93.62 o 2 0 2 5061.17 5313.96 132.31 o 4 0 2 22.46 16.20 0.54 o 6 0 2 68.11 64.28 1.72 o 8 0 2 118.95 186.69 4.74 o 10 0 2 420.88 350.41 12.29 o 12 0 2 2262.61 2325.30 101.85 o 14 0 2 1620.97 1557.88 59.07 o 18 0 2 0.73 1.00 1.81 o -17 1 2 271.24 256.09 10.71 o -15 1 2 340.69 356.43 14.03 o -13 1 2 110.66 94.18 3.00 o -11 1 2 1109.28 1054.23 128.05 o -9 1 2 846.22 861.93 17.31 o -7 1 2 490.07 569.77 16.23 o -5 1 2 138.98 142.94 3.20 o -3 1 2 284.87 242.25 4.82 o -1 1 2 493.24 427.00 13.83 o 1 1 2 2758.83 2565.43 84.40 o 3 1 2 1341.88 1380.62 41.31 o 5 1 2 24.52 19.44 1.98 o 7 1 2 984.35 1083.67 25.45 o 9 1 2 944.40 897.65 14.94 o 11 1 2 1337.18 1238.14 29.25 o 13 1 2 1.14 5.56 0.92 o 15 1 2 383.83 374.79 11.64 o 17 1 2 52.67 53.05 2.59 o -18 2 2 203.82 229.71 11.17 o -16 2 2 14.91 16.95 1.37 o -14 2 2 0.04 1.13 0.87 o -12 2 2 523.72 526.36 13.48 o -10 2 2 18.83 17.10 0.83 o -8 2 2 566.68 568.89 9.13 o -6 2 2 609.28 606.14 10.13 o -4 2 2 793.53 865.95 17.04 o -2 2 2 305.95 336.74 10.14 o 0 2 2 282.55 282.81 7.13 o 2 2 2 1326.38 1210.38 29.65 o 4 2 2 1001.64 946.43 25.04 o 6 2 2 1624.12 1628.66 27.72 o 8 2 2 198.41 180.89 3.09 o 10 2 2 52.21 63.06 1.78 o 12 2 2 381.32 451.38 27.08 o 14 2 2 411.52 406.26 12.53 o 16 2 2 24.78 32.80 1.88 o 18 2 2 39.57 38.75 2.56 o -17 3 2 116.86 103.13 11.52 o -15 3 2 24.03 26.11 1.66 o -13 3 2 443.84 430.04 12.75 o -11 3 2 824.82 868.18 22.67 o -9 3 2 3.52 3.18 0.38 o -7 3 2 346.14 299.86 5.32 o -5 3 2 973.60 980.65 35.05 o -3 3 2 140.16 148.90 3.55 o -1 3 2 587.41 615.91 22.94 o 1 3 2 1.99 5.87 0.64 o 3 3 2 57.69 73.30 1.90 o 5 3 2 1353.11 1328.45 45.73 o 7 3 2 2406.31 2536.67 46.03 o 9 3 2 469.57 521.20 9.12 o 11 3 2 114.19 122.43 3.70 o 13 3 2 329.23 303.96 9.97 o 15 3 2 98.28 93.81 5.44 o 17 3 2 77.05 78.39 3.81 o -16 4 2 5.80 5.31 2.46 o -14 4 2 0.04 0.03 1.05 o -12 4 2 298.94 307.33 16.32 o -10 4 2 24.94 26.32 1.30 o -8 4 2 280.10 285.44 10.16 o -6 4 2 417.00 424.86 12.22 o -4 4 2 114.83 121.64 4.08 o -2 4 2 11.88 13.43 0.48 o 0 4 2 3.59 3.69 0.51 o 2 4 2 632.00 619.29 21.49 o 4 4 2 386.34 357.90 10.97 o 6 4 2 423.93 431.33 14.63 o 8 4 2 1.28 0.83 0.43 o 10 4 2 6.24 3.94 0.57 o 12 4 2 125.90 130.58 4.45 o 14 4 2 259.98 250.10 10.02 o 16 4 2 20.15 20.75 1.86 o -15 5 2 90.78 96.14 5.11 o -13 5 2 101.32 84.29 4.27 o -11 5 2 431.49 466.78 16.58 o -9 5 2 92.93 86.80 3.41 o -7 5 2 7.24 8.78 1.05 o -5 5 2 248.74 271.34 10.61 o -3 5 2 58.42 61.96 4.10 o -1 5 2 142.35 146.37 10.26 o 1 5 2 260.59 266.29 28.75 o 3 5 2 49.57 54.20 3.15 o 5 5 2 5.39 4.19 0.25 o 7 5 2 143.56 141.46 5.30 o 9 5 2 55.68 56.73 2.46 o 11 5 2 149.08 159.09 6.18 o 13 5 2 46.59 46.62 2.38 o 15 5 2 111.36 129.60 5.85 o -12 6 2 247.24 277.19 12.80 o -10 6 2 55.08 49.25 4.70 o -8 6 2 11.86 13.55 1.72 o -6 6 2 35.95 36.49 2.70 o -4 6 2 13.99 11.69 0.68 o -2 6 2 63.61 74.44 4.06 o 0 6 2 118.47 130.09 10.15 o 2 6 2 227.89 219.18 7.38 o 4 6 2 1.28 0.52 0.45 o 6 6 2 3.70 2.26 0.75 o 8 6 2 32.04 26.67 2.29 o 10 6 2 0.41 1.57 1.81 o 12 6 2 133.10 151.00 6.89 o -9 7 2 28.94 22.95 2.53 o -7 7 2 2.47 2.30 1.05 o -5 7 2 90.77 94.99 4.28 o -3 7 2 11.47 15.03 1.35 o -1 7 2 19.08 19.10 1.28 o 1 7 2 48.82 53.80 2.24 o 3 7 2 39.86 33.80 1.78 o 5 7 2 0.00 0.40 0.97 o 7 7 2 71.48 62.00 8.59 o 9 7 2 30.52 33.23 4.29 o -6 8 2 31.45 29.46 2.32 o -4 8 2 10.23 7.13 1.23 o -2 8 2 0.32 -0.90 0.90 o 0 8 2 3.27 3.90 1.14 o 2 8 2 37.09 36.96 2.51 o 4 8 2 2.21 2.86 1.88 o 6 8 2 24.55 23.26 2.01 o -18 0 3 114.41 105.21 6.82 o -16 0 3 539.79 520.37 21.57 o -14 0 3 958.40 964.45 35.55 o -12 0 3 38.20 27.48 2.05 o -10 0 3 421.31 442.26 18.51 o -8 0 3 482.90 523.33 14.14 o -6 0 3 159.17 208.49 6.47 o -4 0 3 528.38 505.63 17.80 o -2 0 3 1179.42 1150.24 29.35 o 0 0 3 1428.03 1348.54 51.61 o 2 0 3 2.73 5.37 0.91 o 4 0 3 3896.96 4370.70 155.88 o 6 0 3 219.46 249.91 14.19 o 8 0 3 3.75 6.46 0.72 o 10 0 3 1235.20 1196.19 49.03 o 12 0 3 1379.72 1339.72 38.28 o 14 0 3 16.37 17.32 1.43 o 16 0 3 92.61 84.07 4.44 o -17 1 3 32.05 36.89 3.05 o -15 1 3 55.34 63.14 2.39 o -13 1 3 1647.42 1657.85 43.81 o -11 1 3 6.21 3.52 0.64 o -9 1 3 0.46 0.26 0.41 o -7 1 3 485.94 552.63 14.92 o -5 1 3 1950.01 2282.72 54.10 o -3 1 3 2267.06 2230.41 40.32 o -1 1 3 28.57 38.18 1.08 o 1 1 3 850.54 854.23 25.18 o 3 1 3 401.89 432.42 12.66 o 5 1 3 160.95 187.77 8.47 o 7 1 3 456.53 570.72 13.56 o 9 1 3 421.93 424.61 12.84 o 11 1 3 5.43 3.81 0.63 o 13 1 3 1693.65 1662.47 79.99 o 15 1 3 97.52 118.14 3.82 o 17 1 3 78.17 67.52 4.20 o -18 2 3 59.27 68.66 3.65 o -16 2 3 126.38 123.81 4.60 o -14 2 3 217.87 230.42 5.93 o -12 2 3 137.23 132.28 3.31 o -10 2 3 1162.36 1183.45 24.30 o -8 2 3 194.69 188.99 3.43 o -6 2 3 213.75 186.56 3.28 o -4 2 3 88.93 100.24 3.20 o -2 2 3 435.59 455.67 11.99 o 0 2 3 115.61 134.56 4.12 o 2 2 3 18.90 27.54 0.87 o 4 2 3 64.80 95.63 2.60 o 6 2 3 853.66 811.75 14.98 o 8 2 3 364.69 385.83 8.25 o 10 2 3 353.03 392.81 11.69 o 12 2 3 181.09 180.65 12.21 o 14 2 3 82.01 67.31 2.61 o 16 2 3 68.81 65.47 2.92 o 18 2 3 82.54 79.92 6.25 o -17 3 3 0.18 -0.57 1.43 o -15 3 3 27.03 18.53 1.93 o -13 3 3 555.63 568.17 13.92 o -11 3 3 5.36 3.75 0.87 o -9 3 3 422.50 430.08 9.61 o -7 3 3 1657.32 1764.01 31.70 o -5 3 3 383.44 418.24 9.77 o -3 3 3 61.36 70.23 1.92 o -1 3 3 1081.67 1060.28 38.00 o 1 3 3 12.72 12.44 0.72 o 3 3 3 92.45 71.57 2.71 o 5 3 3 2202.06 2406.25 103.61 o 7 3 3 42.15 34.23 0.89 o 9 3 3 181.64 201.04 4.60 o 11 3 3 385.07 370.50 10.67 o 13 3 3 418.76 403.25 17.34 o 15 3 3 15.80 19.92 1.48 o 17 3 3 117.87 108.61 5.58 o -16 4 3 63.39 65.63 3.31 o -14 4 3 99.36 113.53 4.80 o -12 4 3 178.13 175.55 5.92 o -10 4 3 509.11 529.18 14.42 o -8 4 3 61.41 65.79 2.32 o -6 4 3 106.22 101.65 8.66 o -4 4 3 131.32 154.11 4.14 o -2 4 3 42.85 38.04 2.01 o 0 4 3 17.41 17.08 1.18 o 2 4 3 33.58 37.63 2.45 o 4 4 3 3.43 2.61 0.38 o 6 4 3 278.68 306.79 7.29 o 8 4 3 82.51 92.77 2.56 o 10 4 3 84.32 91.95 2.69 o 12 4 3 92.00 91.94 3.34 o 14 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4.87 o 4 2 11 36.50 30.92 3.05 o