#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:40:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181272 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/50/2235022.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_2235022_Fobs loop_ _publ_author_name 'Haque, Rosenani A.' 'Iqbal, Muhammad Adnan' 'Rosli, Mohd Mustaqim' 'Fun, Hoong-Kun' _publ_section_title ; 3,3'-[1,2-Phenylenebis(methylene)]bis(1-ethyl-1H-benzimidazol-1-ium) bis(hexaflourophosphate) ; _journal_coeditor_code HB6760 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1635 _journal_volume 68 _journal_year 2012 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.274 _cell_angle_gamma 90.000 _cell_length_a 23.2016 _cell_length_b 8.1526 _cell_length_c 16.9992 _exptl_crystal_F_000 1400.00 _reflns_d_resolution_high 0.7143 _cod_data_source_file hb6760Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 23agpf6 in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.59 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 697.36 519.35 20.77 o 4 0 0 29944.74 29580.62 331.66 o 6 0 0 4.16 27.48 20.42 o 8 0 0 4578.69 5020.03 131.80 o 10 0 0 20.73 0.43 31.68 o 12 0 0 2947.14 2796.28 86.13 o 14 0 0 19040.06 19192.80 437.85 o 16 0 0 7562.46 7599.51 170.03 o 18 0 0 6300.03 6050.07 155.12 o 20 0 0 4903.68 4980.50 150.44 o 22 0 0 733.77 631.01 74.58 o 24 0 0 65.92 68.88 54.24 o 26 0 0 39.86 80.63 57.79 o 1 1 0 1828.50 1853.91 25.88 o 3 1 0 46.64 67.26 6.18 o 5 1 0 4951.90 4937.65 62.71 o 7 1 0 4719.05 4979.52 86.39 o 9 1 0 1591.17 1779.93 47.82 o 11 1 0 166.37 329.16 36.30 o 13 1 0 7166.02 7561.14 222.18 o 15 1 0 964.16 913.08 50.59 o 17 1 0 86.50 112.27 31.75 o 19 1 0 43.73 38.26 31.10 o 21 1 0 1005.04 950.59 60.34 o 23 1 0 141.01 104.06 36.95 o 25 1 0 35.48 66.97 37.82 o 27 1 0 1.01 -4.19 48.89 o 0 2 0 17842.81 16921.95 241.14 o 2 2 0 33085.15 33670.57 234.70 o 4 2 0 63894.04 64855.07 370.77 o 6 2 0 1157.46 1013.38 22.88 o 8 2 0 9510.56 9622.26 106.00 o 10 2 0 2890.01 2770.95 55.86 o 12 2 0 440.39 443.52 32.32 o 14 2 0 7171.02 7252.33 94.32 o 16 2 0 4.99 5.56 16.97 o 18 2 0 3065.54 2967.46 93.28 o 20 2 0 487.17 531.99 47.43 o 22 2 0 0.84 13.02 35.33 o 24 2 0 903.69 808.06 101.63 o 26 2 0 204.52 304.23 110.22 o 1 3 0 20977.31 22173.93 187.36 o 3 3 0 28814.65 30635.69 223.80 o 5 3 0 8772.77 8423.28 60.85 o 7 3 0 509.17 446.91 14.24 o 9 3 0 11107.83 10772.70 107.65 o 11 3 0 12095.21 11944.29 122.29 o 13 3 0 10.33 9.69 14.33 o 15 3 0 41.36 23.05 28.55 o 17 3 0 4031.42 3951.98 74.82 o 19 3 0 577.13 515.25 37.53 o 21 3 0 45.62 84.20 29.82 o 23 3 0 365.16 353.71 51.08 o 25 3 0 2831.62 2681.32 117.26 o 0 4 0 304.96 308.48 27.15 o 2 4 0 1405.98 1401.95 32.17 o 4 4 0 530.87 721.16 19.56 o 6 4 0 3.13 12.38 6.49 o 8 4 0 11716.72 12686.72 89.98 o 10 4 0 644.58 726.05 27.71 o 12 4 0 443.51 400.53 27.78 o 14 4 0 45.22 93.84 20.70 o 16 4 0 54.80 36.76 19.25 o 18 4 0 255.69 213.03 31.14 o 20 4 0 97.78 127.63 23.33 o 22 4 0 1282.02 1230.43 79.07 o 24 4 0 1944.11 2015.91 90.56 o 1 5 0 6646.68 6821.00 99.54 o 3 5 0 1.00 -7.46 7.46 o 5 5 0 1533.92 1719.01 33.56 o 7 5 0 3422.21 3569.54 45.65 o 9 5 0 6426.01 6548.46 59.82 o 11 5 0 1912.61 1887.02 56.83 o 13 5 0 94.67 64.10 21.05 o 15 5 0 484.64 499.26 39.68 o 17 5 0 341.18 360.03 36.64 o 19 5 0 124.50 145.39 67.86 o 21 5 0 271.16 286.47 68.48 o 23 5 0 75.79 186.42 71.85 o 0 6 0 1572.54 1650.69 94.98 o 2 6 0 452.35 477.93 28.57 o 4 6 0 1054.06 1046.81 29.93 o 6 6 0 311.93 314.48 24.19 o 8 6 0 486.98 483.10 31.04 o 10 6 0 124.52 145.71 29.92 o 12 6 0 94.10 146.82 32.81 o 14 6 0 1945.43 1866.20 93.06 o 16 6 0 13.44 76.57 33.34 o 18 6 0 492.80 466.60 52.53 o 20 6 0 643.52 545.48 49.00 o 22 6 0 64.71 218.23 66.54 o 1 7 0 552.56 491.97 38.96 o 3 7 0 887.69 968.41 55.15 o 5 7 0 14.07 11.07 13.21 o 7 7 0 2.14 25.70 14.56 o 9 7 0 1325.13 1299.74 88.19 o 11 7 0 309.57 322.77 41.14 o 13 7 0 17.63 27.21 29.16 o 15 7 0 1294.83 1392.85 72.56 o 17 7 0 20.34 67.13 26.76 o 19 7 0 363.95 448.62 46.27 o 21 7 0 4.80 56.90 37.82 o 0 8 0 8957.83 8754.23 192.80 o 2 8 0 39.44 23.70 21.21 o 4 8 0 4627.60 4636.75 133.16 o 6 8 0 0.10 19.31 14.29 o 8 8 0 0.02 87.85 38.11 o 10 8 0 150.73 163.05 37.34 o 12 8 0 113.73 134.25 33.30 o 14 8 0 1309.16 1356.76 62.80 o 16 8 0 305.44 400.38 43.38 o 18 8 0 1181.20 1176.30 84.88 o 1 9 0 2.64 -6.48 20.54 o 3 9 0 233.49 230.02 34.61 o 5 9 0 149.99 224.95 32.17 o 7 9 0 123.89 123.70 32.63 o 9 9 0 0.06 34.52 30.52 o 11 9 0 256.66 447.33 60.74 o 13 9 0 22.74 43.84 37.45 o 15 9 0 26.95 4.67 39.37 o 0 10 0 1958.07 2033.61 99.68 o 2 10 0 76.56 132.04 32.28 o 4 10 0 1272.16 1347.78 68.16 o 6 10 0 1272.98 1378.67 88.59 o 8 10 0 132.19 118.12 62.59 o 10 10 0 322.73 382.11 79.79 o 12 10 0 56.42 122.65 61.90 o 1 11 0 3.68 54.39 24.54 o 3 11 0 194.96 235.37 68.00 o 5 11 0 853.68 916.98 135.40 o 7 11 0 60.66 40.92 47.77 o -27 1 1 0.10 -14.85 33.95 o -25 1 1 57.74 69.66 36.49 o -23 1 1 1881.90 1846.87 72.69 o -21 1 1 299.77 318.14 40.31 o -19 1 1 15831.80 15167.21 290.47 o -17 1 1 3050.10 3089.90 69.13 o -15 1 1 5059.01 4872.63 69.33 o -13 1 1 427.73 373.30 23.44 o -11 1 1 166.54 247.06 18.09 o -9 1 1 1375.73 1612.20 33.24 o -7 1 1 124.89 209.72 14.09 o -5 1 1 47943.00 48818.46 304.81 o -3 1 1 28104.99 29100.43 169.10 o -1 1 1 11250.20 11277.82 106.02 o 1 1 1 7904.16 7891.34 79.51 o 3 1 1 9515.84 9231.46 77.11 o 5 1 1 1804.59 1662.65 46.56 o 7 1 1 1.57 12.09 12.31 o 9 1 1 1798.44 2047.31 38.47 o 11 1 1 850.63 963.50 27.34 o 13 1 1 39.82 24.58 24.59 o 15 1 1 387.13 414.15 39.15 o 17 1 1 735.90 772.02 50.24 o 19 1 1 32.09 81.67 30.35 o 21 1 1 697.11 798.81 58.94 o 23 1 1 17.74 9.19 40.28 o 25 1 1 33.43 100.05 38.50 o -26 2 1 10.78 28.78 36.80 o -24 2 1 18.44 34.58 34.65 o -22 2 1 52.32 45.56 37.96 o -20 2 1 278.71 179.64 39.98 o -18 2 1 1628.11 1484.77 42.20 o -16 2 1 80.78 105.31 23.09 o -14 2 1 3016.70 2920.09 56.80 o -12 2 1 6925.94 6966.79 94.05 o -10 2 1 2802.42 2726.16 46.18 o -8 2 1 5637.81 5420.46 64.99 o -6 2 1 8.63 16.51 5.18 o -4 2 1 7.58 30.32 8.90 o -2 2 1 71160.20 70666.12 718.09 o 0 2 1 12038.93 11641.20 109.98 o 2 2 1 40949.42 41237.86 311.67 o 4 2 1 4377.94 4680.33 44.11 o 6 2 1 1061.86 899.85 23.73 o 8 2 1 13461.14 13496.36 228.96 o 10 2 1 1091.59 1164.66 48.44 o 12 2 1 7827.24 8064.01 112.96 o 14 2 1 63.87 23.63 37.80 o 16 2 1 1448.80 1466.60 55.99 o 18 2 1 14.99 -7.18 27.71 o 20 2 1 1774.85 1720.95 176.10 o 22 2 1 610.14 588.71 52.10 o 24 2 1 29.07 27.49 35.38 o 26 2 1 0.43 9.01 49.85 o -27 3 1 1334.28 1257.48 87.66 o -25 3 1 38.86 53.31 41.92 o -23 3 1 66.57 28.13 35.17 o -21 3 1 125.85 88.03 31.64 o -19 3 1 292.49 312.56 27.75 o -17 3 1 80.83 77.32 24.29 o -15 3 1 147.65 98.71 23.02 o -13 3 1 2723.44 2901.94 56.86 o -11 3 1 1548.28 1656.01 40.30 o -9 3 1 2621.29 2759.89 34.74 o -7 3 1 628.26 842.74 20.40 o -5 3 1 59.43 80.53 11.95 o -3 3 1 7149.03 7513.91 69.03 o -1 3 1 851.25 1024.39 35.86 o 1 3 1 22.65 16.47 7.96 o 3 3 1 11804.56 12573.18 86.33 o 5 3 1 24618.04 26033.11 163.39 o 7 3 1 360.46 356.59 15.94 o 9 3 1 927.43 841.17 36.32 o 11 3 1 2182.30 2284.35 58.73 o 13 3 1 36.45 66.73 25.24 o 15 3 1 399.29 343.92 30.11 o 17 3 1 92.85 157.50 25.54 o 19 3 1 1964.48 1867.40 78.20 o 21 3 1 533.34 595.34 49.77 o 23 3 1 130.94 101.01 42.82 o 25 3 1 1.42 -15.46 36.22 o -26 4 1 788.42 962.32 76.00 o -24 4 1 1760.47 1955.18 92.89 o -22 4 1 941.07 858.01 71.48 o -20 4 1 974.58 1082.05 46.61 o -18 4 1 1991.99 1732.37 51.74 o -16 4 1 5154.42 4747.19 79.63 o -14 4 1 2931.89 2925.76 60.18 o -12 4 1 4783.56 4504.07 68.84 o -10 4 1 7309.55 7035.72 59.47 o -8 4 1 16685.67 16465.91 109.33 o -6 4 1 12333.89 13043.84 100.99 o -4 4 1 4610.56 4490.13 57.58 o -2 4 1 121.47 101.27 14.08 o 0 4 1 2357.77 2363.12 42.31 o 2 4 1 679.24 741.18 73.18 o 4 4 1 621.65 707.38 19.68 o 6 4 1 16964.39 16398.43 114.53 o 8 4 1 7029.97 6674.83 67.35 o 10 4 1 15454.64 15063.77 161.75 o 12 4 1 7221.32 7253.94 96.68 o 14 4 1 146.77 165.77 23.69 o 16 4 1 1397.89 1359.40 48.27 o 18 4 1 322.06 367.60 41.27 o 20 4 1 141.34 159.56 39.15 o 22 4 1 717.57 773.69 66.74 o 24 4 1 28.15 74.94 44.43 o -25 5 1 62.98 8.08 53.76 o -23 5 1 588.14 527.19 79.14 o -21 5 1 259.92 265.57 32.05 o -19 5 1 587.87 561.77 40.08 o -17 5 1 185.11 174.35 30.59 o -15 5 1 33.47 57.52 22.19 o -13 5 1 173.19 206.75 27.55 o -11 5 1 110.94 96.45 19.83 o -9 5 1 1827.54 1813.61 32.73 o -7 5 1 10.58 8.05 7.47 o -5 5 1 6260.10 6353.26 78.51 o -3 5 1 1335.10 1476.14 44.33 o -1 5 1 344.00 348.62 21.42 o 1 5 1 4595.70 4605.09 60.77 o 3 5 1 4059.06 4162.84 53.07 o 5 5 1 414.10 472.71 19.40 o 7 5 1 734.16 711.20 22.94 o 9 5 1 189.40 201.46 15.96 o 11 5 1 916.46 949.59 38.95 o 13 5 1 212.62 151.52 26.50 o 15 5 1 251.80 224.98 30.76 o 17 5 1 113.65 149.41 52.01 o 19 5 1 202.04 185.19 67.08 o 21 5 1 27.70 10.28 46.99 o 23 5 1 423.29 440.72 79.33 o -24 6 1 1.34 -26.44 84.48 o -22 6 1 1196.82 1214.79 63.06 o -20 6 1 53.18 41.57 31.18 o -18 6 1 1934.91 1874.32 106.80 o -16 6 1 244.81 313.91 36.90 o -14 6 1 490.21 390.52 46.64 o -12 6 1 282.37 312.21 31.27 o -10 6 1 110.99 134.08 32.03 o -8 6 1 2528.66 2567.79 50.04 o -6 6 1 244.57 183.62 19.49 o -4 6 1 4448.12 4111.41 71.08 o -2 6 1 4443.41 4435.66 67.57 o 0 6 1 60.77 50.71 12.82 o 2 6 1 32.91 20.03 11.82 o 4 6 1 37.29 10.75 19.44 o 6 6 1 862.02 853.18 35.71 o 8 6 1 77.70 70.79 17.44 o 10 6 1 1520.07 1397.78 62.58 o 12 6 1 4896.19 4809.83 157.36 o 14 6 1 1128.60 1141.60 65.79 o 16 6 1 862.81 1027.52 70.76 o 18 6 1 13.58 35.53 35.08 o 20 6 1 181.42 211.61 37.37 o 22 6 1 3095.50 3036.19 145.21 o -21 7 1 172.69 258.36 39.99 o -19 7 1 2164.52 2221.65 92.26 o -17 7 1 0.10 47.26 23.12 o -15 7 1 2208.24 2073.75 69.87 o -13 7 1 1.56 24.20 21.16 o -11 7 1 97.41 102.91 29.99 o -9 7 1 119.48 150.76 41.70 o -7 7 1 133.99 156.95 19.65 o -5 7 1 325.48 287.26 32.42 o -3 7 1 615.03 672.20 33.91 o -1 7 1 874.76 934.55 79.75 o 1 7 1 5419.91 5223.81 91.13 o 3 7 1 46.04 43.33 16.16 o 5 7 1 105.79 99.28 18.70 o 7 7 1 0.90 6.97 14.28 o 9 7 1 64.31 56.83 27.17 o 11 7 1 373.99 343.72 43.43 o 13 7 1 72.16 110.91 35.29 o 15 7 1 978.74 923.32 68.13 o 17 7 1 2027.51 2035.94 87.69 o 19 7 1 34.23 63.32 25.73 o 21 7 1 817.47 957.91 89.92 o -20 8 1 119.89 150.65 50.79 o -18 8 1 29.30 51.44 32.97 o -16 8 1 108.99 120.31 29.18 o -14 8 1 5.32 34.38 25.38 o -12 8 1 362.66 370.47 44.73 o -10 8 1 29.05 57.07 21.13 o -8 8 1 112.87 106.63 24.82 o -6 8 1 797.31 803.49 40.68 o -4 8 1 542.61 516.16 40.06 o -2 8 1 203.52 208.28 33.14 o 0 8 1 9.23 28.19 23.19 o 2 8 1 1219.13 1130.00 47.75 o 4 8 1 1842.32 1828.59 61.03 o 6 8 1 4.93 68.66 19.71 o 8 8 1 459.64 468.94 50.30 o 10 8 1 308.55 348.77 54.32 o 12 8 1 734.55 688.83 88.79 o 14 8 1 38.45 62.06 34.55 o 16 8 1 259.28 349.07 87.66 o 18 8 1 321.05 341.02 52.75 o -17 9 1 455.11 520.81 73.90 o -15 9 1 919.41 878.57 87.78 o -13 9 1 830.18 1002.58 72.46 o -11 9 1 351.13 256.40 43.66 o -9 9 1 238.71 271.43 46.11 o -7 9 1 3.48 20.63 31.01 o -5 9 1 268.08 284.39 47.35 o -3 9 1 505.58 488.25 42.39 o -1 9 1 395.17 379.18 51.04 o 1 9 1 882.04 848.07 99.07 o 3 9 1 902.00 867.43 58.52 o 5 9 1 372.69 454.49 54.87 o 7 9 1 84.19 137.57 43.78 o 9 9 1 97.16 97.20 47.83 o 11 9 1 17.14 58.22 39.35 o 13 9 1 173.69 240.20 73.47 o 15 9 1 51.50 60.55 34.76 o -12 10 1 23.37 33.47 31.21 o -10 10 1 242.59 473.22 85.52 o -8 10 1 117.70 179.48 36.17 o -6 10 1 669.69 696.46 148.59 o -4 10 1 264.36 273.63 39.65 o -2 10 1 80.67 88.96 23.61 o 0 10 1 697.09 737.89 52.23 o 2 10 1 500.80 566.32 83.72 o 4 10 1 5.24 40.16 24.86 o 6 10 1 0.76 88.98 79.72 o 8 10 1 102.20 125.65 26.44 o 10 10 1 298.12 175.48 54.50 o 12 10 1 95.38 143.62 49.41 o -7 11 1 251.56 225.94 65.21 o -5 11 1 114.77 176.23 64.95 o -3 11 1 5.01 83.41 28.02 o -1 11 1 0.03 136.46 55.54 o 1 11 1 269.56 350.24 44.27 o 3 11 1 0.86 129.72 67.81 o 5 11 1 28.92 4.96 52.97 o -28 0 2 71.70 58.38 54.65 o -26 0 2 0.80 -25.39 42.50 o -24 0 2 465.13 381.15 62.29 o -22 0 2 644.52 653.62 116.91 o -20 0 2 6966.68 6949.83 168.76 o -18 0 2 2104.58 1864.69 90.54 o -16 0 2 14716.63 14292.03 178.07 o -14 0 2 535.98 583.12 23.20 o -12 0 2 1087.77 809.01 54.05 o -10 0 2 143.22 186.30 14.23 o -8 0 2 3036.99 2739.13 41.64 o -6 0 2 109692.63 106319.30 745.42 o -4 0 2 3554.83 3232.48 29.60 o -2 0 2 28864.17 29059.85 226.00 o 0 0 2 28290.12 28904.71 320.81 o 2 0 2 118057.27 116702.36 936.94 o 4 0 2 1.84 24.80 12.25 o 6 0 2 385.42 494.98 36.69 o 8 0 2 9900.20 10025.28 190.82 o 10 0 2 6362.85 7338.49 143.01 o 12 0 2 612.24 775.13 62.78 o 14 0 2 4443.26 3889.92 120.04 o 16 0 2 1171.27 1408.79 83.51 o 18 0 2 7408.31 7298.41 183.59 o 20 0 2 542.15 600.66 75.80 o 22 0 2 151.12 163.45 55.21 o 24 0 2 318.17 318.57 72.67 o 26 0 2 15.50 -5.06 55.88 o -27 1 2 53.58 50.67 36.22 o -25 1 2 2.75 48.29 35.33 o -23 1 2 7.08 -4.78 29.41 o -21 1 2 2056.69 1913.00 79.48 o -19 1 2 5038.80 4803.01 96.89 o -17 1 2 2280.92 2344.12 47.15 o -15 1 2 1018.77 1086.78 47.46 o -13 1 2 2127.44 2378.98 40.34 o -11 1 2 630.82 749.67 23.00 o -9 1 2 8373.75 8566.39 75.59 o -7 1 2 461.04 398.17 10.40 o -5 1 2 1035.81 1091.41 19.17 o -3 1 2 48074.17 49498.57 449.03 o -1 1 2 5031.03 4948.79 32.87 o 1 1 2 417.40 455.40 13.89 o 3 1 2 4961.51 4567.04 46.42 o 5 1 2 4211.50 4266.21 46.78 o 7 1 2 6198.34 6450.98 79.67 o 9 1 2 620.29 684.43 35.08 o 11 1 2 56.87 47.92 22.13 o 13 1 2 814.11 840.53 47.40 o 15 1 2 844.75 838.36 51.75 o 17 1 2 169.63 176.67 34.88 o 19 1 2 150.43 190.97 36.78 o 21 1 2 6.86 19.28 32.10 o 23 1 2 196.61 180.54 43.55 o 25 1 2 0.20 -12.74 34.38 o -28 2 2 42.69 71.64 59.36 o -26 2 2 307.28 378.66 50.66 o -24 2 2 404.28 370.40 44.86 o -22 2 2 72.35 61.59 32.73 o -20 2 2 365.06 416.72 39.97 o -18 2 2 99.41 83.47 17.08 o -16 2 2 4507.33 4301.31 63.91 o -14 2 2 340.07 385.77 23.75 o -12 2 2 10749.05 10504.69 97.72 o -10 2 2 5.62 1.87 9.41 o -8 2 2 8052.40 7312.15 56.24 o -6 2 2 1076.34 765.52 17.82 o -4 2 2 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