#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180969 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204946.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_2204946_Fobs loop_ _publ_author_name 'Chen, Li-Juan' 'Xia, Chang-Kun' 'Zhang, Quan-Zheng' 'Lu, Can-Zhong' _publ_section_title ; Bis[2-(4-pyridinio)-1H-benzimidazolium] hexacosaoxooctamolybdate(VI) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m92 _journal_page_last m94 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.434 _cell_angle_gamma 90.000 _cell_length_a 11.3037 _cell_length_b 9.4848 _cell_length_c 17.8354 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file ob6451Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' D in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 463.68 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 158.30 202.47 14.35 o 3 0 0 0.08 33.55 18.24 o 4 0 0 48195.41 46732.17 504.95 o 5 0 0 98548.86 100887.28 705.92 o 6 0 0 1642.00 1763.08 64.34 o 7 0 0 1329.60 1082.79 57.06 o 8 0 0 35038.32 37225.32 590.11 o 9 0 0 212.25 257.19 34.59 o 10 0 0 1024.63 944.15 67.82 o 11 0 0 155.03 121.39 33.87 o 12 0 0 9352.71 10470.85 436.68 o 13 0 0 18923.16 22803.17 581.45 o 14 0 0 872.82 809.21 121.82 o 1 1 0 2463.03 2699.55 32.52 o 2 1 0 1638.90 1544.35 32.61 o 3 1 0 964.81 1063.97 19.75 o 4 1 0 780.10 776.28 36.53 o 5 1 0 5381.85 5552.36 165.70 o 6 1 0 3806.76 3814.34 100.08 o 7 1 0 109.63 185.21 24.01 o 8 1 0 1470.62 1435.10 54.74 o 9 1 0 580.84 513.03 32.72 o 10 1 0 592.16 566.41 47.57 o 11 1 0 567.93 584.98 44.16 o 12 1 0 12.32 28.36 20.14 o 13 1 0 1168.30 993.01 100.39 o 14 1 0 633.61 644.42 116.53 o 0 2 0 16994.64 15824.29 225.40 o 1 2 0 8415.79 8292.69 165.84 o 2 2 0 56171.36 55029.02 244.25 o 3 2 0 4077.54 4131.89 68.07 o 4 2 0 1716.46 1606.14 42.11 o 5 2 0 1099.22 1007.48 63.93 o 6 2 0 64033.63 65906.52 670.96 o 7 2 0 40840.41 43212.54 758.98 o 8 2 0 1543.19 1465.90 43.51 o 9 2 0 145.04 140.59 32.33 o 10 2 0 3433.87 3425.97 104.55 o 11 2 0 6929.95 7683.79 184.47 o 12 2 0 555.12 531.40 61.56 o 14 2 0 134.73 170.08 68.86 o 1 3 0 2658.77 3009.59 73.56 o 2 3 0 8115.33 7658.23 111.90 o 3 3 0 12054.51 11278.25 168.01 o 4 3 0 347.65 353.21 18.64 o 5 3 0 11416.63 10832.53 132.41 o 6 3 0 6475.70 6442.81 116.86 o 7 3 0 2926.30 2971.01 88.11 o 8 3 0 1635.44 1520.56 63.44 o 9 3 0 382.63 356.94 43.35 o 10 3 0 11043.27 12073.21 262.16 o 11 3 0 866.02 761.32 121.23 o 12 3 0 1946.49 1755.54 317.80 o 13 3 0 191.54 132.43 56.79 o 14 3 0 22.63 47.67 55.91 o 0 4 0 387.56 274.98 39.43 o 1 4 0 1558.23 1721.84 51.73 o 2 4 0 67.51 167.08 26.59 o 3 4 0 4994.55 4955.56 98.28 o 4 4 0 6744.90 6620.17 162.99 o 5 4 0 2602.53 2690.75 57.76 o 6 4 0 12364.12 11724.43 176.82 o 7 4 0 7243.78 7411.96 146.45 o 8 4 0 1642.83 1769.33 65.17 o 9 4 0 1422.42 1466.18 94.88 o 10 4 0 2569.63 2411.75 123.42 o 11 4 0 252.29 177.22 45.10 o 12 4 0 26.13 75.47 38.73 o 13 4 0 3.73 68.07 39.72 o 1 5 0 14595.65 14029.85 211.60 o 2 5 0 7283.08 7029.84 112.11 o 3 5 0 17604.93 17866.43 171.12 o 4 5 0 22474.48 23596.19 330.69 o 5 5 0 466.37 440.40 39.19 o 6 5 0 41.56 32.45 16.20 o 7 5 0 1042.73 1057.55 66.71 o 8 5 0 3094.34 3057.86 140.01 o 9 5 0 4299.47 4405.02 371.94 o 10 5 0 282.35 336.33 75.62 o 11 5 0 6278.64 6860.17 225.29 o 12 5 0 4895.27 5454.10 208.50 o 13 5 0 57.80 77.31 59.21 o 0 6 0 8943.46 8771.12 223.20 o 1 6 0 12010.45 12492.00 200.17 o 2 6 0 4430.01 4826.25 147.77 o 3 6 0 11227.72 12047.12 160.60 o 4 6 0 2067.89 1862.06 59.21 o 5 6 0 104.58 60.42 33.06 o 6 6 0 2075.91 2154.43 90.12 o 7 6 0 0.47 60.16 31.04 o 8 6 0 40.75 68.63 32.68 o 9 6 0 1496.26 1574.93 174.20 o 10 6 0 1930.45 2002.97 287.20 o 11 6 0 535.58 463.63 84.97 o 12 6 0 314.74 186.21 61.08 o 1 7 0 269.26 273.34 33.85 o 2 7 0 1800.39 1656.14 66.14 o 3 7 0 34.27 40.63 22.22 o 4 7 0 4188.51 3600.28 88.46 o 5 7 0 4902.48 5708.42 158.04 o 6 7 0 934.71 851.26 130.87 o 7 7 0 93.15 70.85 30.15 o 8 7 0 6.10 45.84 16.95 o 9 7 0 867.65 914.17 78.30 o 10 7 0 67.79 134.07 52.66 o 11 7 0 501.55 623.60 103.36 o 0 8 0 25.70 151.19 37.52 o 1 8 0 842.46 1032.57 57.79 o 2 8 0 66.37 12.25 24.29 o 3 8 0 1603.52 1901.56 73.53 o 4 8 0 16.56 61.45 40.15 o 5 8 0 540.84 634.15 71.65 o 6 8 0 0.80 94.89 307.91 o 7 8 0 159.60 297.43 45.81 o 8 8 0 626.54 560.57 70.30 o 9 8 0 958.15 1110.46 193.62 o 10 8 0 1325.27 1087.06 133.59 o 11 8 0 106.22 88.17 38.39 o 1 9 0 854.22 827.36 57.82 o 2 9 0 352.80 443.91 44.29 o 3 9 0 2650.22 3050.37 103.00 o 4 9 0 9871.91 9702.12 240.59 o 5 9 0 3986.50 4599.65 164.97 o 6 9 0 29.04 35.37 18.34 o 7 9 0 359.10 388.12 55.04 o 8 9 0 4339.38 4452.68 164.35 o 9 9 0 7031.66 6833.86 267.84 o 0 10 0 23.93 25.05 35.77 o 1 10 0 137.66 170.38 29.13 o 2 10 0 143.43 65.19 32.62 o 3 10 0 721.94 1112.03 82.29 o 4 10 0 304.33 183.78 46.07 o 5 10 0 6.13 68.62 27.83 o 6 10 0 65.78 51.58 34.24 o 7 10 0 675.00 733.64 79.61 o 8 10 0 366.48 312.22 171.26 o 1 11 0 1380.31 1464.39 92.20 o 2 11 0 5794.86 6426.37 201.22 o 3 11 0 4200.13 3995.02 161.42 o 4 11 0 97.38 150.83 47.07 o 5 11 0 64.48 119.98 35.74 o 6 11 0 82.73 70.02 37.51 o 0 12 0 110.52 324.42 71.92 o 1 12 0 413.59 332.33 60.61 o 2 12 0 171.84 67.66 39.87 o 3 12 0 1.67 72.61 35.69 o -14 1 1 8.88 72.98 41.20 o -13 1 1 12403.12 14502.17 447.27 o -12 1 1 5352.11 5385.55 159.81 o -11 1 1 508.59 451.34 39.69 o -10 1 1 16.13 8.72 15.51 o -9 1 1 3728.36 3854.30 90.00 o -8 1 1 24754.65 25606.53 353.39 o -7 1 1 101.41 82.11 22.03 o -6 1 1 3007.86 2609.56 59.87 o -5 1 1 280.60 164.98 36.81 o -4 1 1 723.80 863.63 27.36 o -3 1 1 141.10 311.61 31.59 o -2 1 1 3803.69 3879.65 58.43 o -1 1 1 28954.36 28562.31 134.06 o 0 1 1 117475.76 117362.73 1030.49 o 1 1 1 25396.94 25594.28 119.33 o 2 1 1 3.98 23.72 3.67 o 3 1 1 239.19 239.20 11.03 o 4 1 1 34007.44 32125.79 289.26 o 5 1 1 61246.50 59971.16 680.20 o 6 1 1 3.63 26.87 12.03 o 7 1 1 130.68 159.76 29.05 o 8 1 1 212.54 207.50 19.23 o 9 1 1 2964.80 2937.80 76.75 o 10 1 1 397.72 329.94 34.66 o 11 1 1 3811.56 3847.04 127.25 o 12 1 1 1383.97 1346.89 105.64 o 13 1 1 4063.87 4090.24 177.64 o 14 1 1 268.11 209.51 66.50 o -13 2 1 587.09 590.28 172.43 o -12 2 1 3.49 45.14 28.50 o -11 2 1 348.01 303.82 37.00 o -10 2 1 3417.50 3458.09 158.27 o -9 2 1 814.79 787.09 50.96 o -8 2 1 1260.49 1191.94 43.70 o -7 2 1 6540.80 7083.99 164.64 o -6 2 1 5851.57 6131.07 79.39 o -5 2 1 6013.43 5894.78 64.75 o -4 2 1 134.63 166.15 9.20 o -3 2 1 9696.45 9168.31 154.34 o -2 2 1 55870.71 57344.27 800.10 o -1 2 1 48891.24 49148.23 225.05 o 0 2 1 1682.33 1857.25 39.58 o 1 2 1 4737.38 4697.77 75.88 o 2 2 1 13223.46 13818.83 105.51 o 3 2 1 4309.24 4299.44 71.36 o 4 2 1 559.39 614.69 25.42 o 5 2 1 14426.52 14449.26 187.33 o 6 2 1 10885.89 12207.02 194.33 o 7 2 1 3479.37 3576.47 69.19 o 8 2 1 41.10 24.51 9.99 o 9 2 1 1037.71 1096.37 58.84 o 10 2 1 6055.82 6446.44 193.93 o 11 2 1 1563.77 1590.93 97.75 o 12 2 1 7.33 56.92 20.97 o 13 2 1 1342.40 1094.05 220.10 o 14 2 1 11.56 101.81 80.63 o -13 3 1 398.49 340.65 73.18 o -12 3 1 82.77 61.05 48.68 o -11 3 1 642.14 535.29 81.21 o -10 3 1 966.41 980.27 56.99 o -9 3 1 719.30 556.42 42.87 o -8 3 1 2758.15 3329.73 185.72 o -7 3 1 46481.17 49047.14 952.19 o -6 3 1 53568.73 52935.72 557.30 o -5 3 1 6961.46 6785.25 124.10 o -4 3 1 413.22 384.43 33.32 o -3 3 1 7765.62 6857.09 104.25 o -2 3 1 11901.68 9467.54 133.12 o -1 3 1 87489.84 85194.61 621.04 o 0 3 1 1717.41 1597.36 44.00 o 1 3 1 1832.29 1693.32 44.67 o 2 3 1 61.72 69.76 11.10 o 3 3 1 300.38 212.05 12.66 o 4 3 1 2309.85 2511.68 72.54 o 5 3 1 5602.76 5533.73 85.61 o 6 3 1 23706.86 24295.94 298.73 o 7 3 1 23886.34 25665.68 363.05 o 8 3 1 1470.61 1461.28 62.87 o 9 3 1 209.77 143.52 27.76 o 10 3 1 10944.62 11644.29 255.91 o 11 3 1 13250.59 14370.32 342.23 o 12 3 1 5859.05 6268.37 293.08 o 13 3 1 1013.47 780.37 136.54 o 14 3 1 36.58 83.57 60.03 o -13 4 1 139.09 179.50 65.91 o -12 4 1 2042.20 2433.60 137.53 o -11 4 1 10.40 53.66 44.52 o -10 4 1 343.27 321.73 50.73 o -9 4 1 461.40 404.15 55.13 o -8 4 1 160.53 182.04 36.94 o -7 4 1 3233.90 3273.18 74.43 o -6 4 1 9939.91 10130.48 286.69 o -5 4 1 7424.27 7542.54 148.31 o -4 4 1 2945.90 3246.53 57.35 o -3 4 1 6501.37 6221.87 95.02 o -2 4 1 466.99 539.82 29.39 o -1 4 1 39588.03 39905.51 327.39 o 0 4 1 2267.40 2105.45 56.50 o 1 4 1 256.05 271.09 22.69 o 2 4 1 11608.50 12092.28 143.36 o 3 4 1 755.44 747.00 30.95 o 5 4 1 2091.59 2125.05 51.44 o 6 4 1 31.07 34.10 14.26 o 7 4 1 3841.28 3654.64 86.77 o 8 4 1 94.44 69.39 21.62 o 9 4 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