#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:53:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181201 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228056.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228056_Fobs loop_ _publ_author_name 'Fan, Liming' 'Wei, Peihai' 'Pang, Shuming' 'Zhang, Xiutang' _publ_section_title ; Tris(2,2'-bipyridine)nickel(II) hexamolybdate ; _journal_coeditor_code WM2381 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1119 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.114 _cell_angle_gamma 90.000 _cell_length_a 12.3549 _cell_length_b 18.9866 _cell_length_c 17.1974 _exptl_crystal_F_000 2712.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wm2381Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 821.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 161958.17 163921.53 1412.42 o 4 0 0 31394.80 31394.45 403.96 o 6 0 0 4954.17 5193.87 110.26 o 8 0 0 566.88 601.21 54.76 o 10 0 0 1124.51 1168.50 108.58 o 12 0 0 1515.73 1444.54 131.63 o 14 0 0 0.55 -70.28 74.35 o 2 1 0 9914.74 10418.42 88.86 o 3 1 0 5842.42 6129.27 84.85 o 4 1 0 19974.77 19944.07 350.65 o 5 1 0 4824.56 4730.86 67.64 o 6 1 0 3692.09 3998.16 68.34 o 7 1 0 850.84 838.66 66.77 o 8 1 0 3769.08 3782.95 78.75 o 9 1 0 5745.27 5885.76 141.06 o 10 1 0 3138.02 3148.19 111.19 o 11 1 0 1125.37 1078.22 81.49 o 12 1 0 684.61 698.81 75.71 o 13 1 0 8392.90 8530.97 211.20 o 14 1 0 973.14 930.01 92.41 o 1 2 0 484183.63 443456.34 2801.88 o 2 2 0 62.98 92.80 13.35 o 3 2 0 29332.33 30214.92 192.87 o 4 2 0 93.32 154.07 29.55 o 5 2 0 92.05 128.94 16.85 o 6 2 0 10629.25 9972.64 111.83 o 7 2 0 3036.49 3216.34 76.14 o 8 2 0 52000.73 52306.18 525.89 o 9 2 0 409.03 416.69 48.84 o 10 2 0 1352.43 1260.50 76.34 o 11 2 0 1210.76 1245.62 102.65 o 12 2 0 11916.78 11792.33 236.91 o 13 2 0 1020.56 1456.71 121.90 o 14 2 0 1124.95 1268.46 104.57 o 1 3 0 820.42 865.89 26.02 o 2 3 0 4668.90 4816.18 59.20 o 3 3 0 1985.40 2030.67 44.04 o 4 3 0 36.33 42.39 11.63 o 5 3 0 201.38 208.72 18.33 o 6 3 0 19977.70 19339.26 207.69 o 7 3 0 6596.40 7028.92 100.68 o 8 3 0 3392.46 3351.01 91.15 o 9 3 0 2201.06 2196.56 79.05 o 10 3 0 1684.38 1745.25 88.47 o 11 3 0 6959.85 7268.88 177.98 o 12 3 0 10176.80 10247.28 220.62 o 13 3 0 524.25 605.08 76.57 o 14 3 0 4065.41 4386.64 264.39 o 0 4 0 273.50 442.28 55.48 o 1 4 0 7384.99 7939.12 75.36 o 2 4 0 36128.68 36689.89 259.26 o 3 4 0 797.28 711.96 34.81 o 4 4 0 2888.44 2900.67 59.91 o 5 4 0 87.66 71.93 15.36 o 6 4 0 24382.93 24128.92 198.30 o 7 4 0 82999.50 81933.09 673.13 o 8 4 0 21.25 93.61 36.54 o 9 4 0 22363.46 22647.85 254.89 o 10 4 0 3557.12 3694.46 120.63 o 11 4 0 21305.34 21671.52 313.98 o 12 4 0 854.06 1057.38 87.02 o 13 4 0 5396.56 5496.57 205.96 o 14 4 0 2531.29 2364.71 155.77 o 1 5 0 64634.90 64757.50 456.35 o 2 5 0 20587.97 19839.65 185.22 o 3 5 0 1531.18 1396.61 43.96 o 4 5 0 2522.67 2506.62 51.03 o 5 5 0 10804.99 10655.07 131.56 o 6 5 0 52957.95 52426.36 405.75 o 7 5 0 36586.87 36065.71 337.38 o 8 5 0 5802.88 5876.09 120.17 o 9 5 0 0.12 31.78 30.55 o 10 5 0 1748.77 1772.86 88.99 o 11 5 0 1874.62 1955.64 163.31 o 12 5 0 115.95 83.29 65.87 o 13 5 0 3290.76 3390.67 168.79 o 14 5 0 2779.55 2866.56 186.85 o 0 6 0 14707.19 14729.79 179.14 o 1 6 0 73682.08 71807.78 549.65 o 2 6 0 1282.42 1294.49 64.57 o 3 6 0 2747.95 2698.63 72.68 o 4 6 0 1245.31 1172.49 45.72 o 5 6 0 17415.83 15804.48 195.04 o 6 6 0 42.75 64.78 22.11 o 7 6 0 9705.33 9663.17 148.79 o 8 6 0 26590.23 26623.77 275.91 o 9 6 0 349.91 412.61 44.81 o 10 6 0 2693.00 2694.72 96.70 o 11 6 0 1724.97 1663.64 120.65 o 12 6 0 2615.02 2206.54 136.83 o 13 6 0 682.82 581.82 93.17 o 1 7 0 3113.45 2641.68 58.91 o 2 7 0 35376.14 32593.72 298.68 o 3 7 0 5015.87 4743.91 74.89 o 4 7 0 7.65 21.93 15.91 o 5 7 0 25464.20 24583.61 249.91 o 6 7 0 35.11 68.94 35.34 o 7 7 0 35331.79 35142.34 364.24 o 8 7 0 2380.96 2259.77 81.88 o 9 7 0 10192.78 10151.82 170.32 o 10 7 0 385.29 380.38 51.56 o 11 7 0 50.00 -29.39 56.69 o 12 7 0 154.47 81.03 65.05 o 13 7 0 1969.72 1945.32 139.12 o 0 8 0 18013.06 17122.13 218.56 o 1 8 0 173.84 203.97 21.51 o 2 8 0 874.26 1237.37 50.60 o 3 8 0 19667.34 19959.09 216.85 o 4 8 0 1859.21 1750.40 52.62 o 5 8 0 12545.58 12836.00 185.53 o 6 8 0 24686.75 24175.12 471.25 o 7 8 0 5652.78 5533.42 141.02 o 8 8 0 5163.06 5326.96 120.00 o 9 8 0 221.74 380.40 88.47 o 10 8 0 17.17 -43.55 43.55 o 11 8 0 592.57 505.40 85.69 o 12 8 0 27.28 33.32 61.31 o 13 8 0 2953.65 2838.00 164.46 o 1 9 0 18325.05 17377.66 163.34 o 2 9 0 592.36 533.49 32.32 o 3 9 0 951.41 807.21 46.26 o 4 9 0 1553.16 1629.70 54.27 o 5 9 0 44028.38 44607.23 378.76 o 6 9 0 1797.37 1971.06 66.71 o 7 9 0 1623.78 1542.06 84.40 o 8 9 0 15360.73 15170.07 209.55 o 9 9 0 2018.46 1950.24 98.17 o 10 9 0 19063.12 18745.65 300.48 o 11 9 0 579.26 570.36 88.14 o 12 9 0 1344.43 1586.28 123.92 o 13 9 0 2499.39 2173.88 151.58 o 0 10 0 2474.44 2338.88 84.80 o 1 10 0 6034.00 6149.07 96.46 o 2 10 0 20390.38 20746.90 248.17 o 3 10 0 6810.07 6967.53 106.20 o 4 10 0 4743.83 4432.82 88.33 o 5 10 0 639.28 655.36 43.73 o 6 10 0 18411.40 18356.56 434.00 o 7 10 0 1747.77 1728.65 80.25 o 8 10 0 2423.72 2235.71 102.20 o 9 10 0 49.81 74.58 47.68 o 10 10 0 54.74 60.00 54.65 o 11 10 0 864.20 849.72 85.52 o 12 10 0 1354.96 1226.85 114.63 o 1 11 0 268.28 293.62 38.15 o 2 11 0 92.64 108.47 25.12 o 3 11 0 2673.33 2689.22 88.67 o 4 11 0 28873.38 28061.40 353.71 o 5 11 0 2097.94 2166.93 71.24 o 6 11 0 8474.10 8930.01 152.53 o 7 11 0 2253.37 2187.84 100.05 o 8 11 0 724.52 735.60 70.67 o 9 11 0 15346.20 15302.93 267.75 o 10 11 0 826.94 941.66 84.26 o 11 11 0 5948.61 6106.58 182.11 o 12 11 0 380.10 303.42 85.44 o 0 12 0 6944.65 6923.07 159.61 o 1 12 0 4447.67 4204.61 122.55 o 2 12 0 18217.02 18056.82 191.86 o 3 12 0 780.96 718.33 46.76 o 4 12 0 15931.29 15986.91 318.05 o 5 12 0 7936.00 8179.71 187.94 o 6 12 0 117.66 130.16 45.08 o 7 12 0 7024.26 6957.15 170.79 o 8 12 0 3615.91 3432.91 129.64 o 9 12 0 6209.07 6099.53 175.04 o 10 12 0 2020.05 1940.43 111.21 o 11 12 0 179.50 209.14 62.52 o 12 12 0 198.21 125.28 76.71 o 1 13 0 9242.87 9470.65 138.73 o 2 13 0 3296.71 3243.97 85.17 o 3 13 0 19729.11 19820.43 316.12 o 4 13 0 10701.34 11222.50 204.84 o 5 13 0 5408.81 5715.33 132.25 o 6 13 0 2773.89 2706.11 111.55 o 7 13 0 253.49 272.53 59.62 o 8 13 0 610.93 674.57 90.62 o 9 13 0 4.56 -15.31 47.62 o 10 13 0 2037.24 1993.01 114.31 o 11 13 0 155.06 164.20 61.65 o 0 14 0 40.60 -55.96 66.05 o 1 14 0 80.97 83.87 32.76 o 2 14 0 3614.83 3564.10 92.84 o 3 14 0 36782.02 36618.70 318.33 o 4 14 0 4357.13 4378.61 126.89 o 5 14 0 703.50 718.95 72.54 o 6 14 0 3598.18 3685.46 133.23 o 7 14 0 8588.99 8671.81 201.24 o 8 14 0 7975.97 7439.14 261.56 o 9 14 0 1285.45 1133.00 91.92 o 10 14 0 573.74 615.52 85.85 o 11 14 0 187.99 148.85 63.47 o 1 15 0 141.16 153.45 36.76 o 2 15 0 3505.84 3406.35 93.70 o 3 15 0 17544.56 17646.74 241.28 o 4 15 0 838.81 941.30 77.97 o 5 15 0 3480.21 3560.17 148.37 o 6 15 0 76.70 26.68 50.39 o 7 15 0 5552.45 5813.89 169.68 o 8 15 0 31.27 -30.23 69.99 o 9 15 0 458.87 347.30 69.56 o 10 15 0 57.13 123.31 61.50 o 0 16 0 6137.85 5973.29 173.83 o 1 16 0 552.94 574.09 52.46 o 2 16 0 2862.55 2727.45 100.80 o 3 16 0 17301.87 17584.07 327.66 o 4 16 0 5523.56 5226.65 169.76 o 5 16 0 6308.52 6595.26 174.24 o 6 16 0 1093.50 1028.09 133.44 o 7 16 0 117.91 103.54 55.88 o 8 16 0 776.90 862.19 84.64 o 9 16 0 445.63 598.15 79.24 o 10 16 0 1064.29 958.88 95.91 o 1 17 0 1930.79 2007.69 93.22 o 2 17 0 297.11 308.00 55.69 o 3 17 0 5879.07 6125.85 171.67 o 4 17 0 6950.02 7091.60 164.89 o 5 17 0 2627.09 2944.04 133.20 o 6 17 0 604.20 483.47 74.01 o 7 17 0 7.63 -70.92 70.92 o 8 17 0 832.22 772.61 85.07 o 9 17 0 54.12 32.17 57.64 o 0 18 0 345.16 362.34 95.68 o 1 18 0 4623.92 5000.65 140.81 o 2 18 0 4069.54 4144.31 130.91 o 3 18 0 66.96 46.78 60.93 o 4 18 0 17766.24 17972.51 301.85 o 5 18 0 1720.05 2117.76 118.24 o 6 18 0 1413.97 1479.02 104.00 o 7 18 0 2937.13 3047.98 183.94 o 8 18 0 2023.36 2067.90 126.29 o 1 19 0 1.61 48.97 56.15 o 2 19 0 1928.14 1769.22 95.06 o 3 19 0 541.56 584.46 70.43 o 4 19 0 10543.06 10689.68 236.64 o 5 19 0 257.92 305.49 76.52 o 6 19 0 632.84 598.96 86.09 o 7 19 0 60.56 119.53 64.91 o 0 20 0 408.39 608.68 114.02 o 1 20 0 1855.08 1857.43 114.12 o 2 20 0 70.69 22.59 54.24 o 3 20 0 1467.96 1447.39 94.50 o 4 20 0 5006.44 5050.33 173.13 o 5 20 0 2786.64 2634.41 135.03 o 6 20 0 583.38 447.43 100.35 o 1 21 0 1439.83 1708.96 112.63 o 2 21 0 85.94 116.49 63.04 o 3 21 0 43.04 -17.59 57.81 o 4 21 0 35.14 56.49 64.41 o 5 21 0 2321.96 2218.62 170.42 o 0 22 0 1966.70 2268.21 186.77 o 1 22 0 45.25 -2.01 60.08 o 2 22 0 17.73 11.64 66.18 o 3 22 0 140.01 107.14 95.68 o -13 0 1 209.43 119.70 116.37 o -11 0 1 32.06 -40.08 55.92 o -9 0 1 16312.95 16823.01 332.33 o -7 0 1 1491.26 1752.63 75.05 o -5 0 1 6840.17 7219.85 123.01 o -3 0 1 236.96 246.07 20.91 o 1 0 1 124910.34 129807.52 1129.07 o 3 0 1 675335.25 635757.81 6818.80 o 5 0 1 113874.34 111042.30 2322.94 o 7 0 1 2692.66 2604.66 161.34 o 9 0 1 9527.91 9761.93 260.46 o 11 0 1 12.38 51.96 93.75 o 13 0 1 1334.68 1187.16 136.92 o -14 1 1 635.25 455.77 76.00 o -13 1 1 2631.48 2574.17 121.55 o -12 1 1 2368.40 2382.87 175.44 o -11 1 1 3198.02 3083.11 116.15 o -10 1 1 7574.83 7843.19 177.56 o -9 1 1 13891.76 13710.45 198.06 o -8 1 1 33236.11 33580.39 267.88 o -7 1 1 2163.63 2161.57 57.40 o -6 1 1 37.58 66.89 19.28 o -5 1 1 1924.76 2053.72 45.58 o -4 1 1 18546.38 19496.90 147.72 o -3 1 1 2930.80 3000.05 44.48 o -2 1 1 2063.94 2137.86 40.33 o -1 1 1 50463.38 52298.45 484.52 o 1 1 1 10046.57 10501.45 105.72 o 2 1 1 11541.60 11882.46 119.55 o 3 1 1 272.15 316.59 20.67 o 4 1 1 995.92 996.79 34.52 o 5 1 1 1793.44 1752.64 41.62 o 6 1 1 426.28 453.85 25.93 o 7 1 1 901.91 964.58 38.83 o 8 1 1 2965.72 2769.49 79.56 o 9 1 1 3248.64 3351.55 109.55 o 10 1 1 7260.67 7434.85 182.94 o 11 1 1 21.71 -0.25 44.96 o 12 1 1 1.05 26.54 47.26 o 13 1 1 936.00 1158.14 95.25 o 14 1 1 537.44 585.53 81.97 o -14 2 1 150.01 102.57 84.02 o -13 2 1 992.10 877.26 85.28 o -12 2 1 1238.84 1258.88 88.49 o -11 2 1 4494.35 4267.55 134.53 o -10 2 1 5439.09 5488.06 140.01 o -9 2 1 22678.65 22862.76 253.90 o -8 2 1 15.18 39.05 25.81 o -7 2 1 85428.16 84717.34 511.09 o -6 2 1 3263.70 3335.88 63.90 o -5 2 1 255.71 335.66 21.81 o -4 2 1 472.24 511.37 22.76 o -3 2 1 34319.93 34439.41 231.77 o -2 2 1 24.01 96.80 22.58 o -1 2 1 191.43 211.46 12.93 o 0 2 1 144123.06 143058.84 1218.34 o 1 2 1 1007.07 1086.68 40.78 o 2 2 1 504.91 442.42 20.46 o 3 2 1 31695.06 33260.63 236.37 o 4 2 1 105340.49 100750.30 606.42 o 5 2 1 384.89 428.20 23.09 o 6 2 1 12039.66 12306.68 124.18 o 7 2 1 4543.73 4505.39 76.57 o 8 2 1 3509.63 3555.35 90.69 o 9 2 1 1302.89 1205.03 72.46 o 10 2 1 2040.64 1861.76 93.02 o 11 2 1 26956.02 27755.95 364.70 o 12 2 1 10.62 142.10 56.81 o 13 2 1 8174.04 8911.43 218.40 o 14 2 1 2042.46 1810.26 117.94 o -14 3 1 3131.34 3092.18 189.39 o -13 3 1 4968.16 5069.21 193.81 o -12 3 1 6120.34 6463.45 174.83 o -11 3 1 3279.19 3453.28 123.77 o -10 3 1 7139.18 7123.08 159.53 o -9 3 1 29980.36 30784.23 302.99 o -8 3 1 1402.37 1282.77 70.84 o -7 3 1 1962.80 2124.42 60.08 o -6 3 1 8061.23 8138.21 111.32 o -5 3 1 1319.87 1377.79 38.92 o -4 3 1 5822.08 6129.74 74.57 o -3 3 1 24373.62 24503.95 326.24 o -2 3 1 2952.39 3163.99 110.01 o -1 3 1 494.85 481.75 21.36 o 0 3 1 5115.23 5129.88 50.56 o 1 3 1 6.45 93.05 11.08 o 2 3 1 27402.69 28176.32 336.29 o 3 3 1 11687.61 11209.25 116.65 o 4 3 1 267.04 219.20 21.26 o 5 3 1 2183.20 2290.61 73.73 o 6 3 1 21.04 34.93 15.69 o 7 3 1 12450.07 12054.25 158.45 o 8 3 1 3201.53 3157.56 86.97 o 9 3 1 1828.18 1745.14 105.58 o 10 3 1 4730.09 4726.67 138.33 o 11 3 1 10302.39 10638.69 240.76 o 12 3 1 623.11 660.09 101.72 o 13 3 1 2106.89 2181.70 119.42 o 14 3 1 4893.75 4621.26 170.73 o -14 4 1 167.10 190.01 79.75 o -13 4 1 773.60 788.89 99.20 o -12 4 1 4610.25 4506.32 177.82 o -11 4 1 3171.07 3448.52 145.57 o -10 4 1 85.16 59.78 35.08 o -9 4 1 229.93 258.37 39.98 o -8 4 1 108592.01 107807.74 716.01 o -7 4 1 16597.48 16243.28 164.10 o -6 4 1 22205.16 22459.21 190.52 o -5 4 1 1589.24 1809.80 51.56 o -4 4 1 10280.08 9685.32 108.42 o -3 4 1 25948.42 26810.09 244.63 o -2 4 1 1945.65 2004.10 50.10 o -1 4 1 127018.26 128611.45 1038.40 o 0 4 1 5370.84 5604.27 60.42 o 1 4 1 1204.97 1210.73 32.58 o 2 4 1 6349.64 6605.14 73.29 o 3 4 1 5319.91 5456.74 68.67 o 4 4 1 1177.61 1400.80 50.52 o 5 4 1 35.32 50.29 30.24 o 6 4 1 3066.48 3260.74 62.58 o 7 4 1 31.85 12.15 24.05 o 8 4 1 8213.42 7972.16 137.02 o 9 4 1 12731.52 12559.48 240.75 o 10 4 1 20548.21 19900.74 329.35 o 11 4 1 4.75 84.54 50.61 o 12 4 1 28850.30 30119.11 402.07 o 13 4 1 730.60 733.57 83.78 o 14 4 1 43.04 134.39 77.08 o -14 5 1 400.10 326.63 89.09 o -13 5 1 417.89 379.85 83.53 o -12 5 1 3650.00 3306.19 155.97 o -11 5 1 9036.87 9015.71 194.61 o -10 5 1 39.65 11.33 31.49 o -9 5 1 63.04 87.28 32.32 o -8 5 1 10411.07 10418.76 168.43 o -7 5 1 17099.30 16883.21 192.27 o -6 5 1 9821.81 9658.02 116.17 o -5 5 1 9909.17 10093.49 113.05 o -4 5 1 352.77 316.28 26.91 o -3 5 1 59813.21 60008.60 354.98 o -2 5 1 23734.92 23850.85 250.58 o -1 5 1 232325.31 229705.05 1569.93 o 0 5 1 7676.63 7606.23 120.47 o 1 5 1 12516.51 12672.44 171.94 o 2 5 1 117554.94 117421.31 1126.65 o 3 5 1 11273.36 10992.23 122.19 o 4 5 1 6394.49 6234.74 83.26 o 5 5 1 3723.69 3656.83 65.00 o 6 5 1 859.01 848.10 46.57 o 7 5 1 3876.75 4006.17 94.99 o 8 5 1 2988.55 2942.79 87.33 o 9 5 1 7349.34 7158.57 145.31 o 10 5 1 15003.59 14938.24 309.81 o 11 5 1 2482.32 2369.78 114.81 o 12 5 1 155.38 92.10 55.56 o 13 5 1 901.38 888.88 128.75 o -14 6 1 1458.24 1478.21 131.74 o -13 6 1 0.43 -23.27 58.96 o -12 6 1 125.02 13.65 57.90 o -11 6 1 2556.80 2211.46 131.85 o -10 6 1 734.41 614.89 54.21 o -9 6 1 2032.83 2076.29 79.43 o -8 6 1 8347.18 8134.36 141.50 o -7 6 1 17237.47 16836.86 173.42 o -6 6 1 467.83 394.51 30.07 o -5 6 1 4517.53 4331.47 133.16 o -4 6 1 677.29 636.95 57.85 o -3 6 1 599.45 772.31 170.69 o -2 6 1 51828.48 49276.12 418.03 o -1 6 1 11431.42 11154.68 105.28 o 0 6 1 87056.45 85732.15 580.67 o 1 6 1 24715.14 23858.21 224.08 o 2 6 1 1269.79 1589.22 42.18 o 3 6 1 34.12 43.34 15.30 o 4 6 1 38230.66 38137.42 297.30 o 5 6 1 4682.66 5141.95 82.93 o 6 6 1 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