#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:53:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181113 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/93/2219365.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_2219365_Fobs loop_ _publ_author_name 'Xu, Guang-Hai' 'Wang, Wei' _publ_section_title ; Bis[3-allyl-1-(4-cyanobenzyl)-2-methylbenzimidazolium] di-\m-bromido-bis[bromidocuprate(I)] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1198 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.270 _cell_angle_beta 69.990 _cell_angle_gamma 81.410 _cell_length_a 9.6407 _cell_length_b 10.1029 _cell_length_c 11.0389 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file hk2513Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P1 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.86 _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 0 137.14 160.32 15.96 o 3 0 0 52.89 36.50 7.92 o 4 0 0 2884.01 2822.95 51.29 o 5 0 0 19.65 34.45 12.44 o 6 0 0 5.31 49.18 16.39 o 7 0 0 1612.77 1666.60 76.93 o 8 0 0 36.73 59.98 28.68 o 9 0 0 741.77 707.41 59.38 o 10 0 0 217.88 210.34 39.49 o 11 0 0 1.98 20.03 33.78 o -11 1 0 31.31 14.80 21.32 o -10 1 0 154.15 162.82 35.34 o -9 1 0 1125.38 1296.74 70.46 o -8 1 0 133.45 133.14 30.34 o -7 1 0 11.02 13.33 12.40 o -6 1 0 259.43 260.96 31.98 o -5 1 0 2078.76 2299.38 61.97 o -4 1 0 1427.59 1411.29 65.36 o -2 1 0 4630.38 4078.20 35.40 o -1 1 0 73.49 46.05 2.17 o 3 1 0 604.67 693.23 15.44 o 4 1 0 7252.06 7124.25 71.65 o 5 1 0 1264.34 1287.50 42.68 o 6 1 0 19.72 24.74 6.13 o 7 1 0 870.93 895.92 52.68 o 8 1 0 49.60 65.58 24.57 o 9 1 0 53.07 64.02 38.07 o 10 1 0 178.00 140.95 29.77 o 11 1 0 89.62 73.30 38.65 o -11 2 0 18.95 59.79 22.51 o -10 2 0 22.99 11.83 20.64 o -9 2 0 240.67 254.45 38.69 o -8 2 0 559.75 570.62 54.99 o -7 2 0 1652.33 1790.91 100.93 o -5 2 0 5677.66 6341.93 194.68 o -4 2 0 1149.98 1126.24 41.48 o -3 2 0 319.96 348.31 23.60 o -2 2 0 1802.00 1800.72 72.69 o -1 2 0 1414.71 1424.48 56.40 o 0 2 0 118.27 97.54 8.56 o 1 2 0 330.98 322.64 7.81 o 3 2 0 139.36 82.50 10.96 o 4 2 0 10537.88 10603.69 178.44 o 5 2 0 1409.12 1284.22 47.81 o 6 2 0 440.12 441.04 19.80 o 7 2 0 37.36 55.17 8.80 o 8 2 0 921.19 1001.23 66.69 o 9 2 0 237.42 262.04 38.74 o 10 2 0 59.05 48.16 22.25 o 11 2 0 98.53 71.27 23.04 o -10 3 0 11.45 34.98 24.56 o -9 3 0 10.98 76.98 28.22 o -8 3 0 512.74 467.80 118.31 o -7 3 0 1951.42 2107.23 60.28 o -6 3 0 233.05 237.72 24.79 o -5 3 0 2359.17 2586.45 83.09 o -4 3 0 233.90 195.35 8.52 o -3 3 0 2263.65 2315.43 47.73 o -2 3 0 0.91 2.08 7.07 o -1 3 0 5069.40 4863.53 45.25 o 0 3 0 1804.18 1512.26 43.99 o 1 3 0 0.59 13.59 7.29 o 2 3 0 8635.61 8428.33 104.99 o 3 3 0 112.84 117.32 11.71 o 4 3 0 1540.94 1516.86 38.06 o 5 3 0 2005.69 1985.00 46.92 o 6 3 0 3063.20 3296.23 45.82 o 7 3 0 212.34 207.96 17.81 o 8 3 0 686.90 729.01 32.63 o 9 3 0 707.88 795.91 60.33 o 10 3 0 20.01 24.16 12.23 o 11 3 0 24.06 0.20 23.81 o -10 4 0 97.38 114.71 31.64 o -9 4 0 30.04 47.52 28.33 o -8 4 0 5.02 35.15 27.37 o -7 4 0 459.99 429.09 49.65 o -6 4 0 21.89 48.22 37.14 o -5 4 0 426.15 439.63 28.88 o -4 4 0 134.04 134.26 13.29 o -3 4 0 5854.95 5606.13 72.88 o -2 4 0 438.21 471.17 19.19 o -1 4 0 5371.45 4684.52 94.97 o 0 4 0 9.71 11.27 11.07 o 1 4 0 4256.18 3904.16 76.95 o 2 4 0 650.51 604.04 16.35 o 3 4 0 18.70 15.62 9.98 o 4 4 0 50.07 55.00 14.38 o 5 4 0 375.22 400.09 25.58 o 6 4 0 1889.25 1747.67 54.84 o 7 4 0 1367.77 1351.61 44.35 o 8 4 0 22.60 24.28 13.18 o 9 4 0 392.93 410.53 46.40 o 10 4 0 120.88 112.42 25.76 o 11 4 0 4.50 9.80 16.40 o -10 5 0 36.90 49.23 26.87 o -9 5 0 19.04 -1.30 29.07 o -8 5 0 138.41 163.28 29.88 o -7 5 0 7.72 23.10 24.54 o -6 5 0 108.29 104.65 25.97 o -5 5 0 37.86 31.32 8.79 o -4 5 0 36.62 31.38 11.36 o -3 5 0 3716.32 3704.13 198.77 o -2 5 0 113.69 102.27 11.60 o -1 5 0 272.31 242.18 17.00 o 0 5 0 64.76 97.18 12.79 o 1 5 0 4720.08 4570.76 130.90 o 2 5 0 557.11 486.81 22.16 o 3 5 0 103.66 119.18 10.76 o 4 5 0 1815.64 1767.82 41.12 o 5 5 0 870.44 840.24 24.83 o 6 5 0 735.63 641.31 40.20 o 7 5 0 351.13 316.95 27.04 o 8 5 0 31.63 18.22 9.89 o 9 5 0 75.46 72.50 23.81 o 10 5 0 468.35 400.57 51.68 o 11 5 0 95.28 66.21 20.52 o -9 6 0 21.27 37.06 26.61 o -8 6 0 164.53 175.91 45.48 o -7 6 0 7.72 14.48 26.38 o -6 6 0 13.59 37.69 24.89 o -5 6 0 2.90 7.30 6.86 o -4 6 0 26.01 45.48 20.23 o -3 6 0 2245.83 2330.52 162.34 o -2 6 0 9.04 25.33 12.00 o -1 6 0 51.22 76.39 13.73 o 0 6 0 55.05 73.79 11.06 o 1 6 0 6378.44 6067.46 112.88 o 2 6 0 454.30 444.78 21.59 o 3 6 0 86.97 81.63 9.94 o 4 6 0 576.76 528.67 20.89 o 5 6 0 523.14 503.74 21.71 o 6 6 0 26.37 17.59 18.87 o 7 6 0 37.84 35.89 16.07 o 8 6 0 182.93 213.76 23.73 o 9 6 0 25.12 20.46 11.20 o 10 6 0 106.33 97.52 25.44 o 11 6 0 279.05 204.86 33.96 o -8 7 0 139.46 137.13 31.67 o -7 7 0 17.15 -13.23 25.23 o -6 7 0 24.52 -0.15 21.90 o -5 7 0 43.75 24.51 21.55 o -4 7 0 367.06 296.01 19.77 o -3 7 0 250.83 263.70 40.19 o -2 7 0 8.91 16.05 12.69 o -1 7 0 1247.60 1273.68 49.09 o 0 7 0 57.11 48.65 14.43 o 1 7 0 2583.52 2548.40 47.60 o 2 7 0 497.62 478.94 24.93 o 3 7 0 656.84 610.04 33.25 o 4 7 0 0.52 3.59 11.98 o 5 7 0 1224.65 1288.18 44.32 o 6 7 0 487.31 506.44 25.46 o 7 7 0 7.52 10.21 13.56 o 8 7 0 503.08 500.10 27.44 o 9 7 0 13.15 12.07 15.02 o 10 7 0 2.22 9.24 17.57 o -8 8 0 53.36 71.00 36.33 o -7 8 0 22.61 -3.25 25.24 o -6 8 0 9.32 30.44 23.60 o -5 8 0 20.06 17.83 20.85 o -4 8 0 740.99 788.20 30.71 o -3 8 0 2.65 -8.45 13.50 o -2 8 0 304.10 306.80 23.72 o -1 8 0 419.12 498.58 32.39 o 0 8 0 74.91 92.43 17.22 o 1 8 0 147.76 158.16 18.05 o 2 8 0 210.33 214.81 23.64 o 3 8 0 1239.59 1178.98 48.73 o 4 8 0 30.15 54.02 16.16 o 5 8 0 310.97 340.78 22.15 o 6 8 0 329.18 336.79 22.89 o 7 8 0 76.69 67.18 13.96 o 8 8 0 109.02 128.58 27.52 o 9 8 0 14.01 19.79 20.67 o 10 8 0 94.30 69.06 31.40 o -7 9 0 10.70 45.10 25.04 o -6 9 0 157.53 145.65 41.72 o -5 9 0 56.16 54.88 25.36 o -4 9 0 219.10 195.49 21.49 o -3 9 0 11.45 6.98 14.45 o -2 9 0 273.77 319.25 26.89 o -1 9 0 4.59 2.53 11.01 o 0 9 0 300.66 260.99 21.88 o 1 9 0 78.36 81.66 14.60 o 2 9 0 174.14 125.65 22.74 o 3 9 0 481.11 465.77 40.71 o 4 9 0 6.30 19.92 11.28 o 5 9 0 0.20 8.18 12.77 o 6 9 0 68.73 100.22 17.41 o 7 9 0 416.86 358.38 24.84 o 8 9 0 3.61 22.44 19.89 o 9 9 0 42.96 43.45 29.14 o -6 10 0 97.59 84.90 28.79 o -5 10 0 0.48 29.71 21.94 o -4 10 0 5.33 20.26 21.18 o -3 10 0 0.41 5.45 14.31 o -2 10 0 259.91 332.34 24.16 o -1 10 0 0.09 -6.52 11.85 o 0 10 0 175.59 213.61 29.65 o 1 10 0 235.66 268.45 30.36 o 2 10 0 100.81 101.29 25.02 o 3 10 0 4.92 3.08 14.30 o 4 10 0 8.65 28.86 13.54 o 5 10 0 192.95 203.58 38.54 o 6 10 0 42.55 79.72 49.94 o 7 10 0 183.88 137.56 23.99 o 8 10 0 74.07 54.51 23.57 o -4 11 0 0.97 13.00 20.21 o -3 11 0 6.33 -4.69 17.04 o -2 11 0 91.95 101.56 19.58 o -1 11 0 1.38 -2.99 15.19 o 0 11 0 10.87 17.88 14.66 o 1 11 0 97.70 92.65 20.58 o 2 11 0 218.39 262.86 55.68 o 3 11 0 11.73 26.18 40.44 o 4 11 0 3.00 17.27 14.14 o 5 11 0 46.56 44.72 14.68 o 6 11 0 49.99 52.05 21.13 o 7 11 0 0.99 22.83 42.64 o -3 12 0 40.02 75.44 32.68 o -2 12 0 5.75 28.80 19.55 o -1 12 0 0.53 31.76 20.92 o 0 12 0 87.47 50.69 20.77 o 1 12 0 7.58 19.82 9.94 o 2 12 0 75.97 60.90 25.88 o 3 12 0 27.77 40.98 19.81 o 4 12 0 19.33 -26.54 39.40 o 5 12 0 1.85 -7.30 44.85 o 6 12 0 8.72 -16.80 44.50 o 1 13 0 3.58 23.18 35.92 o 2 13 0 2.29 -9.27 36.62 o -5 -12 1 14.07 25.15 40.67 o -4 -12 1 170.57 135.46 47.86 o -3 -12 1 4.10 24.91 39.86 o -2 -12 1 26.10 55.62 44.03 o -1 -12 1 18.18 23.99 37.89 o 0 -12 1 1.79 6.03 35.69 o 1 -12 1 0.61 90.85 47.86 o 2 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-9 1 419.12 357.39 30.86 o -2 -9 1 304.42 275.77 57.68 o -1 -9 1 125.05 100.53 15.72 o 0 -9 1 101.50 104.92 16.60 o 1 -9 1 0.27 4.35 10.44 o 2 -9 1 13.62 3.91 14.44 o 3 -9 1 77.90 37.89 30.48 o 4 -9 1 196.69 210.13 40.06 o 6 -9 1 32.54 36.60 24.17 o 7 -9 1 12.25 11.30 22.80 o -9 -8 1 120.80 147.11 22.49 o -8 -8 1 17.05 29.96 15.75 o -7 -8 1 1.15 -5.62 14.20 o -6 -8 1 45.18 40.34 21.69 o -5 -8 1 1709.81 1859.78 48.30 o -4 -8 1 48.84 53.22 25.23 o -3 -8 1 21.46 23.35 20.39 o -2 -8 1 359.26 357.27 25.73 o -1 -8 1 502.03 507.11 32.53 o 0 -8 1 62.02 51.80 14.67 o 1 -8 1 43.40 30.53 13.30 o 2 -8 1 310.24 376.66 28.55 o 3 -8 1 49.68 82.46 18.43 o 4 -8 1 37.03 43.14 14.37 o 5 -8 1 125.29 102.44 16.36 o 6 -8 1 12.50 -12.73 21.87 o 7 -8 1 190.82 172.00 29.14 o 8 -8 1 21.40 54.93 25.83 o -10 -7 1 149.01 155.57 25.87 o -9 -7 1 21.05 5.40 13.97 o -8 -7 1 295.89 239.34 20.72 o -7 -7 1 11.68 21.39 14.71 o -6 -7 1 69.52 37.05 21.34 o -5 -7 1 873.46 946.77 30.87 o -4 -7 1 177.63 165.36 15.68 o -3 -7 1 356.66 414.38 22.18 o -2 -7 1 254.73 255.44 22.58 o -1 -7 1 1926.43 1942.20 47.95 o 0 -7 1 725.24 684.63 56.51 o 1 -7 1 41.22 42.61 12.38 o 2 -7 1 630.94 605.56 30.98 o 3 -7 1 142.32 157.70 31.52 o 4 -7 1 17.30 19.05 12.19 o 5 -7 1 131.82 124.20 14.53 o 6 -7 1 92.69 103.31 29.20 o 7 -7 1 74.08 85.09 27.03 o 8 -7 1 6.29 -11.18 25.96 o 9 -7 1 127.54 148.59 30.54 o -10 -6 1 284.85 223.44 37.86 o -9 -6 1 14.59 -1.94 18.24 o -8 -6 1 10.05 -0.58 15.51 o -7 -6 1 655.22 579.03 27.39 o -6 -6 1 1751.48 1732.45 40.93 o -5 -6 1 447.38 524.77 36.91 o -4 -6 1 202.76 190.15 16.53 o -3 -6 1 1889.81 1851.30 36.50 o -2 -6 1 16.70 31.50 14.78 o -1 -6 1 3025.09 2831.22 59.08 o 0 -6 1 3262.59 3416.62 68.66 o 1 -6 1 70.42 67.06 13.51 o 2 -6 1 241.67 219.10 15.46 o 3 -6 1 792.88 717.90 30.90 o 4 -6 1 441.09 452.72 25.67 o 5 -6 1 82.63 37.36 15.91 o 6 -6 1 280.94 202.02 79.55 o 7 -6 1 0.60 -5.95 58.52 o 8 -6 1 1.10 2.86 25.25 o 9 -6 1 149.46 196.93 40.85 o -11 -5 1 0.26 75.66 37.60 o -10 -5 1 306.99 245.93 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1625.39 1479.74 36.83 o 3 -4 1 1974.75 1965.44 46.88 o 4 -4 1 5183.32 5252.58 92.54 o 5 -4 1 113.10 94.40 11.75 o 6 -4 1 396.08 376.84 28.23 o 7 -4 1 36.04 41.30 26.01 o 8 -4 1 907.55 993.81 53.98 o 9 -4 1 13.87 -2.41 25.19 o 10 -4 1 1.07 -17.50 41.37 o -11 -3 1 129.71 78.38 26.45 o -10 -3 1 4.98 -4.24 37.95 o -9 -3 1 2.34 -10.75 22.12 o -8 -3 1 1573.43 1610.03 49.01 o -7 -3 1 596.80 627.66 31.94 o -6 -3 1 229.76 218.31 15.81 o -5 -3 1 582.22 597.03 36.14 o -4 -3 1 5123.42 5272.02 68.83 o -3 -3 1 1251.08 1331.91 34.13 o -2 -3 1 1259.26 1192.78 28.36 o -1 -3 1 10291.10 10058.73 210.15 o 0 -3 1 5314.40 4647.43 59.16 o 1 -3 1 1723.61 1372.38 31.25 o 2 -3 1 2119.14 2274.43 47.92 o 3 -3 1 47.00 61.72 13.34 o 4 -3 1 970.79 952.05 50.03 o 5 -3 1 724.49 700.22 36.97 o 6 -3 1 2233.61 2338.09 88.99 o 7 -3 1 4.55 11.70 31.52 o 8 -3 1 462.21 554.13 59.10 o 9 -3 1 3.32 19.24 28.22 o 10 -3 1 55.77 66.96 29.25 o 11 -3 1 5.41 18.61 17.96 o -11 -2 1 110.25 115.18 25.85 o -10 -2 1 116.97 126.52 26.66 o 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-7.30 34.53 o 2 4 13 2.48 -1.85 36.97 o 3 4 13 7.92 -1.65 22.54 o 4 4 13 2.25 15.11 14.23 o 5 4 13 2.41 14.39 18.55 o 6 4 13 142.35 93.45 35.63 o 7 4 13 2.74 -20.83 20.83 o 8 4 13 44.82 -2.68 22.75 o 2 5 13 37.38 77.24 19.53 o 3 5 13 6.46 16.12 17.73 o 4 5 13 0.99 -2.32 39.80 o 5 5 13 32.39 17.62 42.64 o 6 5 13 0.87 26.42 20.51 o 7 5 13 31.73 43.01 19.00 o 4 6 13 10.44 18.19 20.51 o 5 6 13 61.77 29.43 14.83 o 4 -2 14 6.53 13.44 13.79 o 3 -1 14 11.77 30.32 13.27 o 4 -1 14 2.08 2.51 23.46 o 5 -1 14 5.45 75.78 28.74 o 2 0 14 61.56 30.94 37.20 o 3 0 14 8.58 46.82 35.92 o 4 0 14 4.50 -24.10 32.33 o 5 0 14 1.66 21.44 35.34 o 6 0 14 25.32 6.37 36.04 o 3 1 14 20.21 44.61 35.46 o 4 1 14 3.74 3.36 35.81 o 5 1 14 4.30 9.04 36.15 o 6 1 14 99.42 92.82 36.62 o 3 2 14 0.10 24.33 35.69 o 4 2 14 2.85 -0.46 33.72 o 5 2 14 11.85 9.39 35.92 o 6 2 14 65.90 95.25 41.83 o 4 3 14 68.09 82.51 44.96 o 5 3 14 1.12 -5.21 41.02 o