#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:42:37 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181187 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/66/2226691.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_2226691_Fobs loop_ _publ_author_name 'Qin, Jianbo' 'Dong, Jingren' 'Li, Jinghua' 'Gong, Yun' _publ_section_title ; Bis{4,4'-[oxalylbis(azanediyl)]dipyridinium} octamolybdate ; _journal_coeditor_code SU2182 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m743 _journal_volume 66 _journal_year 2010 _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 101.553 _cell_angle_gamma 90.000 _cell_length_a 10.6327 _cell_length_b 11.5524 _cell_length_c 17.2396 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file su2182Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0520 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 457.16 _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+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 1669.74 1595.75 37.06 o 3 0 0 718.91 758.35 33.05 o 4 0 0 324.82 303.32 11.84 o 5 0 0 8080.42 7784.87 107.65 o 7 0 0 825.70 843.39 29.04 o 8 0 0 7440.84 7717.26 130.80 o 9 0 0 4780.79 4743.76 107.37 o 10 0 0 10737.46 11084.76 186.08 o 11 0 0 519.58 498.35 31.30 o 12 0 0 1073.94 1019.98 56.35 o 13 0 0 60.25 24.99 21.47 o 1 1 0 1292.49 1.13 0.79 o 2 1 0 2157.19 2196.89 20.75 o 3 1 0 807.44 771.61 17.08 o 4 1 0 9958.89 9850.92 207.72 o 8 1 0 5297.90 5598.96 66.49 o 9 1 0 1066.31 1080.40 34.18 o 10 1 0 387.47 395.50 26.08 o 11 1 0 0.12 13.76 8.26 o 12 1 0 1502.74 1427.73 57.45 o 13 1 0 1850.92 1819.50 52.22 o 0 2 0 1314.82 1322.62 19.25 o 3 2 0 179.02 194.83 6.21 o 4 2 0 3757.36 3440.73 30.78 o 5 2 0 6702.12 6858.01 87.83 o 7 2 0 18645.56 18763.38 196.08 o 8 2 0 516.50 559.46 11.30 o 9 2 0 400.30 376.16 15.29 o 10 2 0 1103.12 988.67 35.66 o 11 2 0 21215.61 22701.35 338.48 o 12 2 0 25086.37 26915.20 276.35 o 13 2 0 3053.07 3023.02 83.54 o 3 3 0 9036.45 9000.71 168.23 o 4 3 0 475.19 553.19 11.53 o 7 3 0 9725.17 9891.79 72.72 o 8 3 0 3277.57 3299.29 57.11 o 9 3 0 2505.72 2380.24 42.61 o 10 3 0 546.85 564.66 24.72 o 11 3 0 1425.94 1464.29 78.51 o 12 3 0 1975.38 1927.44 61.74 o 13 3 0 171.88 104.08 24.11 o 2 4 0 18.23 14.51 2.81 o 3 4 0 5.87 11.82 2.72 o 4 4 0 45.54 86.64 9.23 o 5 4 0 3983.82 3851.27 41.49 o 6 4 0 12399.39 12350.07 90.85 o 7 4 0 206.64 195.20 11.02 o 8 4 0 3860.48 4002.89 39.85 o 9 4 0 1004.72 938.92 36.65 o 10 4 0 8618.44 8615.13 152.13 o 11 4 0 249.26 289.99 43.13 o 12 4 0 39.74 27.63 9.38 o 13 4 0 860.79 800.80 40.03 o 1 5 0 201.29 233.90 6.86 o 2 5 0 1186.83 1333.34 19.57 o 3 5 0 6766.78 6554.59 55.67 o 4 5 0 16129.41 16289.38 251.72 o 5 5 0 22341.22 22752.59 394.23 o 6 5 0 7277.22 7472.48 44.19 o 7 5 0 2416.22 2429.10 29.61 o 8 5 0 2460.57 2472.77 40.26 o 9 5 0 6534.21 6443.55 95.95 o 10 5 0 2587.16 2542.33 79.09 o 11 5 0 1326.66 1271.77 61.85 o 12 5 0 12.75 40.82 14.89 o 0 6 0 94.45 116.40 8.82 o 1 6 0 3208.88 3164.10 48.96 o 2 6 0 18976.29 19570.50 427.01 o 3 6 0 789.35 730.49 14.63 o 4 6 0 29063.78 29680.15 1050.62 o 5 6 0 3136.92 3170.49 36.68 o 6 6 0 9788.83 9984.51 125.84 o 7 6 0 344.46 351.81 14.32 o 8 6 0 4803.95 4673.67 60.55 o 9 6 0 248.68 228.08 17.62 o 10 6 0 15.09 20.47 10.24 o 11 6 0 3330.51 3324.62 147.90 o 12 6 0 3812.59 3830.10 113.21 o 1 7 0 1791.35 1828.31 22.39 o 2 7 0 20312.96 21288.87 387.56 o 4 7 0 10681.37 10797.76 80.30 o 5 7 0 350.44 381.66 21.19 o 6 7 0 1207.20 1285.18 29.15 o 7 7 0 2370.10 2397.43 37.34 o 8 7 0 3403.75 3425.76 53.27 o 9 7 0 2269.32 2304.16 57.71 o 10 7 0 329.69 368.01 21.78 o 11 7 0 10.69 18.53 12.00 o 0 8 0 8756.97 9036.87 161.36 o 1 8 0 153.08 160.34 9.65 o 2 8 0 12878.93 13068.80 85.08 o 3 8 0 5528.23 5515.26 46.89 o 4 8 0 124.37 151.97 7.87 o 5 8 0 439.26 449.91 26.52 o 6 8 0 2230.18 2403.04 38.45 o 7 8 0 4021.43 4034.16 68.17 o 8 8 0 4805.78 4902.16 81.23 o 9 8 0 0.06 17.56 9.00 o 10 8 0 2495.94 2465.19 76.56 o 11 8 0 184.55 159.29 33.73 o 1 9 0 3560.21 3694.73 52.66 o 2 9 0 115.02 93.64 13.38 o 3 9 0 5658.27 5808.76 50.29 o 4 9 0 896.30 927.55 29.96 o 5 9 0 715.31 714.39 16.65 o 6 9 0 207.79 216.88 13.46 o 7 9 0 100.86 119.86 15.58 o 8 9 0 2260.56 2253.18 54.17 o 9 9 0 6910.81 7097.67 118.54 o 10 9 0 3148.57 3045.20 97.44 o 0 10 0 1107.11 1152.57 38.24 o 1 10 0 516.27 537.02 15.65 o 2 10 0 4703.88 4546.54 56.99 o 3 10 0 8.51 8.88 7.09 o 4 10 0 14687.22 15353.00 156.45 o 5 10 0 1041.93 1087.01 37.83 o 6 10 0 89.89 69.59 12.27 o 7 10 0 2056.85 2018.97 47.97 o 8 10 0 1671.26 1680.43 41.89 o 9 10 0 532.11 536.46 38.43 o 10 10 0 1687.34 1676.28 74.94 o 1 11 0 447.21 423.54 19.06 o 2 11 0 2333.57 2419.63 75.94 o 3 11 0 6372.51 6611.64 91.23 o 4 11 0 437.43 441.30 24.46 o 5 11 0 2.04 8.20 9.74 o 6 11 0 712.63 635.18 22.61 o 7 11 0 376.98 340.13 22.48 o 8 11 0 16.49 1.30 15.15 o 9 11 0 57.77 31.20 18.64 o 0 12 0 29.70 -6.25 18.52 o 1 12 0 8111.60 8292.50 145.48 o 2 12 0 9323.06 9852.32 211.81 o 3 12 0 174.56 164.39 34.01 o 4 12 0 2077.30 2073.13 58.68 o 5 12 0 96.19 66.16 20.09 o 6 12 0 12.66 11.09 7.46 o 7 12 0 1701.85 1731.27 62.10 o 8 12 0 4368.03 4380.80 272.38 o 1 13 0 396.35 381.18 34.19 o 2 13 0 309.55 282.23 21.88 o 3 13 0 32.47 21.43 12.88 o 4 13 0 1559.68 1529.63 56.74 o 5 13 0 2970.01 3031.29 90.93 o 6 13 0 1658.04 1527.59 56.43 o 0 14 0 1520.10 1626.34 103.89 o 1 14 0 210.19 185.15 56.49 o 2 14 0 944.49 836.00 66.79 o 3 14 0 334.95 313.66 30.85 o 4 14 0 2420.14 2321.20 81.70 o -13 1 1 115.34 102.44 30.66 o -12 1 1 7354.84 7518.45 145.59 o -11 1 1 4824.65 4772.78 100.51 o -10 1 1 6720.50 6832.73 115.31 o -9 1 1 8827.27 9224.77 80.18 o -8 1 1 1790.64 1813.71 44.74 o -7 1 1 17131.37 17742.29 159.12 o -5 1 1 5121.97 5398.62 61.48 o -2 1 1 2.76 12.51 4.81 o -1 1 1 17197.32 0.87 1.17 o 0 1 1 74070.79 1.04 0.85 o 1 1 1 49512.09 1720.73 54.61 o 3 1 1 2741.81 2706.10 24.44 o 4 1 1 3792.12 3753.29 37.86 o 5 1 1 5051.34 5058.86 51.58 o 7 1 1 8733.86 8865.03 91.11 o 8 1 1 2234.94 2202.01 36.57 o 9 1 1 778.18 805.25 31.81 o 10 1 1 718.83 722.66 30.97 o 11 1 1 3427.54 3371.60 57.60 o 12 1 1 6734.12 6930.29 93.60 o 13 1 1 151.82 136.02 40.10 o -13 2 1 707.74 714.69 45.04 o -12 2 1 481.95 422.57 43.26 o -11 2 1 1347.34 1387.03 53.89 o -10 2 1 236.95 253.38 20.36 o -9 2 1 247.42 242.76 14.56 o -8 2 1 298.03 318.54 15.63 o -7 2 1 7940.46 8436.91 72.03 o -6 2 1 827.63 811.15 18.83 o -5 2 1 54.52 48.00 6.41 o -4 2 1 1712.10 1575.96 24.22 o 0 2 1 20.35 30.13 2.36 o 1 2 1 4718.66 4863.25 155.79 o 3 2 1 2015.92 1800.92 24.81 o 4 2 1 11985.46 12380.79 517.31 o 5 2 1 156.53 175.13 9.30 o 6 2 1 112.66 104.42 15.66 o 7 2 1 26.80 24.77 6.67 o 8 2 1 7.18 6.79 7.67 o 9 2 1 76.10 85.30 11.79 o 10 2 1 1111.21 1077.73 34.41 o 11 2 1 169.28 148.53 24.80 o 12 2 1 599.76 604.58 29.27 o 13 2 1 170.92 121.77 35.88 o -13 3 1 636.32 580.69 33.55 o -12 3 1 6337.25 6234.39 156.83 o -11 3 1 3885.20 3892.90 81.45 o -10 3 1 3672.22 3668.82 64.80 o -9 3 1 2030.86 2107.44 37.07 o -8 3 1 4282.37 4295.88 46.19 o -7 3 1 156.35 177.55 8.77 o -6 3 1 5628.02 5534.33 73.43 o -5 3 1 4055.71 4114.92 78.58 o -4 3 1 6331.20 6530.51 55.29 o -3 3 1 742.17 897.51 15.39 o -1 3 1 2415.63 2560.79 20.73 o 1 3 1 507.07 579.04 7.91 o 2 3 1 9481.31 8863.07 163.04 o 3 3 1 10688.30 10087.85 237.56 o 4 3 1 40.67 36.85 2.95 o 7 3 1 83.41 120.00 14.42 o 8 3 1 16530.29 17185.64 143.95 o 9 3 1 2233.05 2142.58 44.41 o 10 3 1 1.95 13.22 10.40 o 11 3 1 2514.19 2561.62 84.37 o 12 3 1 9250.21 9406.09 103.40 o 13 3 1 629.57 592.81 33.30 o -13 4 1 198.73 145.65 35.75 o -12 4 1 36.28 34.41 17.06 o -11 4 1 1153.04 1103.14 35.37 o -10 4 1 5828.31 5898.91 107.78 o -9 4 1 13311.95 13752.03 139.79 o -8 4 1 6598.38 6653.82 61.18 o -7 4 1 4.73 7.14 3.31 o -6 4 1 2724.88 2816.83 34.90 o -5 4 1 1144.72 1148.48 19.66 o -4 4 1 1.99 13.15 3.76 o -3 4 1 595.05 639.34 11.12 o -2 4 1 2956.51 2830.99 24.01 o 0 4 1 4513.44 4113.62 49.73 o 1 4 1 372.30 299.84 5.94 o 2 4 1 1516.59 1581.06 23.92 o 3 4 1 398.99 391.34 10.20 o 4 4 1 94.42 107.54 4.17 o 5 4 1 2768.82 2813.36 32.78 o 6 4 1 3213.56 3228.38 40.92 o 7 4 1 637.37 641.48 12.21 o 8 4 1 9284.66 9827.02 73.67 o 9 4 1 13438.94 13886.37 191.43 o 10 4 1 5518.38 5852.95 125.79 o 11 4 1 1307.24 1273.02 36.97 o 12 4 1 55.72 28.28 19.92 o -12 5 1 389.78 350.26 29.94 o -11 5 1 4.65 14.90 8.41 o -10 5 1 5376.21 5363.63 110.13 o -9 5 1 6232.00 6428.50 144.12 o -8 5 1 739.63 747.94 20.92 o -7 5 1 2360.30 2336.18 31.70 o -6 5 1 24200.95 25476.70 397.66 o -5 5 1 3182.51 3209.90 39.95 o -2 5 1 10.73 14.88 4.46 o -1 5 1 3695.04 3442.93 28.27 o 0 5 1 2968.89 2455.64 31.84 o 1 5 1 472.47 359.89 7.89 o 2 5 1 2181.08 2402.61 19.08 o 3 5 1 10577.71 11148.22 134.46 o 5 5 1 3925.69 3971.92 43.41 o 6 5 1 9664.85 9770.76 70.94 o 7 5 1 547.33 542.24 23.60 o 8 5 1 638.55 659.31 28.81 o 9 5 1 359.72 342.05 22.35 o 10 5 1 2487.13 2474.57 62.73 o 11 5 1 113.94 96.09 22.94 o 12 5 1 1701.85 1562.29 56.23 o -12 6 1 6633.60 6600.70 187.17 o -11 6 1 3379.93 3262.71 98.36 o -10 6 1 4.53 13.38 6.94 o -9 6 1 4.37 20.83 9.38 o -8 6 1 602.80 642.00 12.95 o -7 6 1 2135.22 2206.28 40.25 o -6 6 1 4528.65 4503.64 49.73 o -5 6 1 17703.53 18052.79 244.43 o -1 6 1 4581.62 4645.46 66.37 o 0 6 1 343.97 373.34 8.93 o 1 6 1 3927.21 3865.16 40.52 o 3 6 1 20935.88 20953.51 328.08 o 4 6 1 12068.46 12120.87 101.64 o 5 6 1 358.88 389.28 18.33 o 6 6 1 208.90 215.43 17.28 o 7 6 1 956.93 951.41 29.17 o 8 6 1 218.02 222.50 20.89 o 9 6 1 1.22 2.32 10.80 o 10 6 1 2793.51 2871.43 69.02 o 11 6 1 2289.71 2257.69 79.56 o 12 6 1 665.62 715.53 37.94 o -12 7 1 3331.97 3273.77 94.47 o -11 7 1 894.72 882.97 46.27 o -10 7 1 265.07 290.64 23.09 o -9 7 1 799.65 804.90 32.72 o -8 7 1 15377.80 16106.54 162.20 o -7 7 1 19771.54 20243.65 178.81 o -6 7 1 226.98 223.18 19.04 o -5 7 1 2.00 3.79 5.62 o -4 7 1 7022.41 7179.46 63.57 o -3 7 1 8918.16 9227.24 70.78 o -1 7 1 2462.53 2500.66 33.79 o 0 7 1 4150.24 4077.04 57.19 o 1 7 1 186.68 173.56 9.38 o 3 7 1 20449.65 21200.50 221.86 o 4 7 1 254.73 237.19 9.52 o 5 7 1 7978.71 8419.64 85.35 o 6 7 1 6684.37 6928.41 65.51 o 7 7 1 672.33 638.97 16.76 o 8 7 1 9384.11 9528.47 115.43 o 9 7 1 1593.18 1609.40 49.02 o 10 7 1 1447.56 1366.38 68.44 o 11 7 1 100.73 70.52 26.31 o -11 8 1 616.00 550.98 30.42 o -10 8 1 4619.29 4587.38 118.06 o -9 8 1 12176.71 12288.35 159.72 o -8 8 1 9342.44 9518.83 138.01 o -7 8 1 264.41 275.83 14.94 o -6 8 1 133.22 123.59 15.44 o -5 8 1 1661.92 1677.58 35.10 o -4 8 1 1449.23 1508.32 20.92 o -3 8 1 831.25 837.59 17.18 o -2 8 1 3808.46 3843.57 36.32 o -1 8 1 21347.29 22028.48 375.34 o 0 8 1 15089.47 15263.52 162.77 o 1 8 1 1324.83 1286.17 17.90 o 2 8 1 388.00 377.17 11.41 o 3 8 1 1389.11 1398.42 23.75 o 4 8 1 106.82 124.47 16.93 o 5 8 1 3.95 8.61 7.06 o 6 8 1 3628.93 3672.11 53.28 o 7 8 1 1431.28 1422.23 33.73 o 8 8 1 8497.22 8766.94 130.82 o 9 8 1 17269.65 18656.00 272.59 o 10 8 1 9390.37 10086.01 89.37 o 11 8 1 2206.70 2095.45 127.78 o -10 9 1 1544.49 1599.55 51.51 o -9 9 1 2177.27 2140.87 61.15 o -8 9 1 0.24 6.75 5.08 o -7 9 1 1152.19 1130.38 25.82 o -6 9 1 5277.02 5514.36 87.33 o -5 9 1 139.99 147.37 10.75 o -4 9 1 15177.38 16112.83 114.00 o -3 9 1 5136.17 5340.14 73.36 o -2 9 1 3124.53 3096.14 35.32 o -1 9 1 1.35 1.96 5.27 o 0 9 1 430.33 419.29 14.86 o 1 9 1 78.79 85.26 7.40 o 2 9 1 210.93 203.33 9.48 o 3 9 1 8940.69 9479.99 86.77 o 5 9 1 11631.30 11922.86 111.24 o 6 9 1 0.10 12.42 5.93 o 7 9 1 6.68 11.54 6.04 o 8 9 1 193.47 188.91 18.39 o 9 9 1 1745.81 1723.13 69.07 o 10 9 1 3355.12 3383.60 109.00 o -10 10 1 51.54 41.23 16.81 o -9 10 1 176.78 157.97 25.39 o -8 10 1 2599.50 2657.30 59.19 o -7 10 1 3632.06 3582.65 89.23 o -6 10 1 1298.27 1285.38 28.33 o -5 10 1 77.27 75.93 8.95 o -4 10 1 4992.61 5127.50 80.44 o -3 10 1 11345.56 11679.68 108.42 o -2 10 1 25131.98 26487.27 196.99 o -1 10 1 2872.15 2925.98 42.58 o 0 10 1 402.30 432.86 15.22 o 1 10 1 1143.31 1165.83 31.46 o 2 10 1 7258.24 7484.87 67.84 o 3 10 1 19694.85 20333.33 232.32 o 4 10 1 4456.47 4424.24 81.50 o 5 10 1 471.98 476.80 26.27 o 6 10 1 1983.00 1896.90 43.34 o 7 10 1 1.87 14.31 7.66 o 8 10 1 4.63 12.14 8.38 o 9 10 1 317.83 267.91 45.11 o -9 11 1 991.76 945.20 98.93 o -8 11 1 10077.07 10270.05 148.30 o -7 11 1 14362.24 14488.46 300.08 o -6 11 1 2294.58 2244.76 117.78 o -5 11 1 5.07 6.48 9.64 o -4 11 1 762.12 694.60 28.07 o -3 11 1 8318.04 8590.44 112.15 o -2 11 1 21001.80 22158.14 264.14 o -1 11 1 7495.96 7709.26 98.61 o 0 11 1 8.38 9.26 5.88 o 1 11 1 272.90 228.26 13.47 o 2 11 1 4473.46 4632.71 91.18 o 3 11 1 3749.69 3609.68 81.77 o 4 11 1 677.97 703.45 26.91 o 5 11 1 1846.00 1955.92 51.28 o 6 11 1 2017.17 1966.16 41.80 o 7 11 1 1247.51 1203.39 37.57 o 8 11 1 5284.35 5463.18 176.49 o 9 11 1 609.64 609.84 58.37 o -8 12 1 2980.36 2929.32 150.48 o -7 12 1 5.20 26.91 13.78 o -6 12 1 332.10 303.42 22.85 o -5 12 1 6.10 14.75 8.82 o -4 12 1 112.86 85.08 20.05 o -3 12 1 979.95 884.92 51.81 o -2 12 1 7671.16 8158.90 145.00 o -1 12 1 5740.03 5878.16 114.46 o 0 12 1 2272.85 2434.17 93.92 o 1 12 1 1146.91 1050.36 44.00 o 2 12 1 601.91 674.26 34.81 o 3 12 1 1093.86 1032.61 33.15 o 4 12 1 1852.02 1781.60 69.26 o 5 12 1 1056.37 978.11 53.40 o 6 12 1 84.02 79.45 16.94 o 7 12 1 0.39 14.47 10.41 o -6 13 1 858.81 792.31 43.20 o -5 13 1 23.81 41.97 17.44 o -4 13 1 6014.48 6151.00 186.22 o -3 13 1 1497.82 1438.74 48.22 o -2 13 1 689.14 693.35 38.27 o -1 13 1 2471.95 2557.40 78.46 o 0 13 1 124.16 104.88 36.09 o 1 13 1 367.25 347.52 34.08 o 2 13 1 100.34 79.04 19.99 o 3 13 1 6371.37 6181.65 157.55 o 4 13 1 20713.29 21403.76 208.36 o 5 13 1 6470.06 6556.37 98.57 o 6 13 1 70.82 54.78 21.70 o -4 14 1 229.02 227.44 22.06 o -3 14 1 558.89 565.67 34.43 o 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