#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205713.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_2205713_Fobs loop_ _publ_author_name 'Wang, Wenju' 'Xu, Lin' 'Gao, Guanggang' 'Wei, Yongge' _publ_section_title ; Tris(1,10-phenanthroline)nickel(II) hexamolybdate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m813 _journal_page_last m815 _journal_volume 61 _journal_year 2005 _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 102.273 _cell_angle_gamma 90.000 _cell_length_a 19.0062 _cell_length_b 11.2552 _cell_length_c 20.4567 _exptl_crystal_F_000 2856.00 _reflns_d_resolution_high 0.7996 _[local]_cod_data_source_file hb6157Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 806.58 _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 188216.59 174995.19 1279.71 o 4 0 0 38538.96 42441.15 1075.40 o 6 0 0 536113.06 511241.59 32824.92 o 8 0 0 6664.26 10276.78 160.33 o 10 0 0 19486.56 20392.32 441.33 o 12 0 0 64856.61 67503.55 542.86 o 14 0 0 1893.87 1858.90 107.14 o 16 0 0 21.39 170.62 51.46 o 18 0 0 16096.76 15044.06 331.39 o 20 0 0 32.98 -38.07 39.45 o 22 0 0 1491.30 1448.19 132.76 o 1 1 0 42165.94 43623.88 1153.68 o 3 1 0 1067.23 1067.51 88.96 o 5 1 0 2868.17 3143.37 384.00 o 7 1 0 23433.87 24019.59 478.21 o 9 1 0 6279.43 6883.80 135.21 o 11 1 0 1763.68 1620.61 44.12 o 13 1 0 3398.22 3242.35 93.10 o 15 1 0 5.71 -10.10 25.01 o 17 1 0 2698.74 2447.28 96.44 o 19 1 0 545.55 483.32 56.73 o 21 1 0 1.53 -28.33 28.33 o 23 1 0 337.27 352.54 60.96 o 0 2 0 36636.27 40675.09 1935.03 o 2 2 0 7946.23 8319.49 220.67 o 4 2 0 23080.53 22396.37 681.17 o 6 2 0 33.33 148.51 41.46 o 8 2 0 24455.26 25428.63 1175.56 o 10 2 0 16822.96 17312.59 558.01 o 12 2 0 42706.34 43251.75 1574.21 o 14 2 0 5255.12 5033.91 119.61 o 16 2 0 47.81 58.64 28.62 o 18 2 0 9048.13 8668.78 181.72 o 20 2 0 1611.72 1488.88 90.50 o 22 2 0 1522.57 1487.31 93.97 o 1 3 0 21998.21 23794.47 587.20 o 3 3 0 41680.50 44676.24 815.80 o 5 3 0 40269.50 41006.41 1192.14 o 7 3 0 36.67 117.63 56.31 o 9 3 0 10.65 61.07 17.81 o 11 3 0 4779.56 4408.15 118.15 o 13 3 0 175.91 134.94 26.00 o 15 3 0 555.35 531.91 93.42 o 17 3 0 126.50 81.12 61.58 o 19 3 0 957.40 909.78 77.64 o 21 3 0 62.44 71.73 40.00 o 0 4 0 4764.56 4708.34 187.22 o 2 4 0 6594.03 6887.40 163.54 o 4 4 0 52784.95 52154.29 1114.55 o 6 4 0 120824.83 126875.66 3583.81 o 8 4 0 33440.45 34049.56 1224.43 o 10 4 0 65867.59 65941.55 3180.02 o 12 4 0 49743.93 52171.79 1510.75 o 14 4 0 4735.54 4911.80 95.51 o 16 4 0 11107.97 10966.63 386.84 o 18 4 0 9004.11 8925.25 188.09 o 20 4 0 7339.66 7652.89 356.22 o 22 4 0 255.60 274.99 55.62 o 1 5 0 232.35 280.62 17.49 o 3 5 0 37105.26 37687.26 721.69 o 5 5 0 27674.30 30999.05 994.02 o 7 5 0 21793.37 21745.36 817.14 o 9 5 0 337.05 345.32 28.13 o 11 5 0 26.39 -10.48 17.71 o 13 5 0 1555.23 1587.05 57.94 o 15 5 0 296.17 228.88 27.16 o 17 5 0 1718.65 1524.29 83.39 o 19 5 0 52.52 100.60 39.88 o 21 5 0 210.40 170.64 39.34 o 0 6 0 32211.87 29539.24 1046.00 o 2 6 0 74358.31 78124.24 1900.15 o 4 6 0 6475.06 6537.57 163.68 o 6 6 0 31341.41 30382.08 995.16 o 8 6 0 40931.64 42290.39 868.74 o 10 6 0 586.45 511.49 35.86 o 12 6 0 1681.17 1632.80 59.82 o 14 6 0 4715.17 4356.56 97.21 o 16 6 0 12.82 31.11 23.39 o 18 6 0 709.84 633.30 68.85 o 20 6 0 1182.56 1245.14 70.52 o 1 7 0 1535.23 1561.04 64.42 o 3 7 0 3402.80 3532.89 114.16 o 5 7 0 9330.09 9022.91 298.72 o 7 7 0 8332.16 8389.00 336.60 o 9 7 0 21869.95 23882.53 555.55 o 11 7 0 26.90 84.38 25.50 o 13 7 0 1961.75 1996.04 107.20 o 15 7 0 10361.65 10611.64 216.71 o 17 7 0 1699.87 1665.80 75.91 o 19 7 0 62.20 28.29 31.99 o 0 8 0 68084.36 70827.92 3174.19 o 2 8 0 7459.00 7645.25 205.52 o 4 8 0 1114.46 1089.24 40.98 o 6 8 0 16893.67 17549.11 430.31 o 8 8 0 498.28 494.35 37.73 o 10 8 0 287.46 304.73 34.57 o 12 8 0 3091.06 3365.51 90.27 o 14 8 0 2.36 4.17 29.18 o 16 8 0 42.67 -21.66 31.49 o 18 8 0 1984.57 2012.51 166.42 o 1 9 0 629.69 612.19 34.88 o 3 9 0 22350.49 23014.61 687.42 o 5 9 0 509.55 521.04 32.23 o 7 9 0 4403.19 4452.25 143.37 o 9 9 0 4235.72 4234.42 96.35 o 11 9 0 372.06 332.56 37.83 o 13 9 0 4090.17 3984.16 133.08 o 15 9 0 67.21 79.63 43.67 o 17 9 0 1102.47 1118.83 69.82 o 0 10 0 17743.12 16658.53 318.35 o 2 10 0 4003.54 3684.77 192.81 o 4 10 0 1194.28 1114.21 80.64 o 6 10 0 12682.80 12909.00 406.96 o 8 10 0 4525.79 4495.19 191.73 o 10 10 0 166.78 121.41 44.36 o 12 10 0 7160.76 7045.06 175.35 o 14 10 0 2533.22 2905.02 124.96 o 16 10 0 0.80 -23.00 37.68 o 1 11 0 2070.93 2345.11 110.94 o 3 11 0 12416.71 13002.95 453.99 o 5 11 0 5537.59 6054.25 194.63 o 7 11 0 6.20 25.20 39.43 o 9 11 0 1802.06 1969.16 100.69 o 11 11 0 1237.06 1330.57 93.06 o 13 11 0 140.80 170.31 52.00 o 0 12 0 268.71 330.61 68.12 o 2 12 0 23.35 22.76 35.28 o 4 12 0 51.34 84.76 39.28 o 6 12 0 740.69 704.33 98.09 o 8 12 0 70.18 14.71 57.85 o 10 12 0 50.63 100.39 69.09 o 12 12 0 4.46 -19.89 54.58 o 1 13 0 484.71 564.40 68.54 o 3 13 0 426.02 379.08 82.22 o 5 13 0 10.93 23.88 52.10 o 7 13 0 1321.45 1396.67 137.23 o 0 14 0 1073.01 1034.55 123.92 o 2 14 0 390.65 238.19 55.63 o -23 1 1 3479.69 3719.85 144.62 o -21 1 1 664.06 885.16 104.46 o -19 1 1 2353.52 2137.82 99.31 o -17 1 1 9082.83 8674.24 246.49 o -15 1 1 2929.47 2393.54 105.31 o -13 1 1 350.27 313.29 36.42 o -11 1 1 573.70 626.33 41.57 o -9 1 1 10663.64 10666.75 175.90 o -7 1 1 80254.16 83870.71 2350.74 o -5 1 1 14036.04 13663.35 496.49 o -3 1 1 53713.38 52249.89 2449.59 o -1 1 1 452107.28 368498.88 4984.60 o 1 1 1 268865.63 246867.66 7385.98 o 3 1 1 31483.92 34612.02 996.96 o 5 1 1 347894.19 349058.31 8164.25 o 7 1 1 53987.11 51184.09 908.79 o 9 1 1 22197.29 22797.17 454.32 o 11 1 1 19432.44 21662.88 653.36 o 13 1 1 3861.18 3458.06 110.57 o 15 1 1 10938.98 10875.69 179.33 o 17 1 1 504.41 445.43 49.52 o 19 1 1 12.70 -3.95 31.69 o 21 1 1 9.71 -12.35 32.23 o -22 2 1 12.96 -3.94 32.84 o -20 2 1 114.84 86.42 41.34 o -18 2 1 1669.32 1528.12 122.67 o -16 2 1 518.94 529.97 48.91 o -14 2 1 14.04 22.60 25.24 o -12 2 1 1041.71 1064.80 44.03 o -10 2 1 2300.69 2395.46 81.84 o -8 2 1 347.05 288.93 21.32 o -6 2 1 5.84 38.76 12.83 o -4 2 1 189.44 222.89 44.26 o -2 2 1 2143.68 2322.39 43.43 o 0 2 1 37429.68 41492.61 835.18 o 2 2 1 12637.28 13596.10 403.28 o 4 2 1 17124.08 16492.56 579.27 o 6 2 1 1179.97 962.70 20.90 o 8 2 1 779.32 794.70 71.02 o 10 2 1 225.92 191.55 19.00 o 12 2 1 2711.21 2425.76 59.92 o 14 2 1 568.07 439.74 61.31 o 16 2 1 925.54 775.71 58.13 o 18 2 1 0.85 0.36 33.91 o 20 2 1 22.58 20.35 38.12 o 22 2 1 249.37 296.76 65.43 o -21 3 1 2040.12 2158.60 108.08 o -19 3 1 7626.46 7463.72 177.13 o -17 3 1 7592.63 7647.22 240.71 o -15 3 1 2736.84 2544.23 91.54 o -13 3 1 72890.30 76075.61 2363.85 o -11 3 1 100709.18 102382.54 2619.79 o -9 3 1 714.51 524.46 36.70 o -7 3 1 141005.14 137042.86 5614.30 o -5 3 1 218393.19 211018.80 4438.39 o -3 3 1 40904.39 42027.44 849.68 o -1 3 1 71220.17 74139.06 1083.22 o 1 3 1 115359.45 118870.06 2807.00 o 3 3 1 16600.26 17024.75 669.35 o 5 3 1 29008.54 28168.22 817.72 o 7 3 1 26743.11 25522.16 715.16 o 9 3 1 3340.30 3334.47 75.36 o 11 3 1 57434.45 58424.18 3516.99 o 13 3 1 29856.34 30453.59 772.13 o 15 3 1 136.92 220.52 36.27 o 17 3 1 15665.21 14914.07 440.18 o 19 3 1 15369.08 15211.06 250.24 o 21 3 1 3329.40 3072.05 152.34 o -22 4 1 1046.20 1064.43 84.91 o -20 4 1 442.90 518.93 73.40 o -18 4 1 1658.87 1782.50 104.57 o -16 4 1 411.27 374.52 46.41 o -14 4 1 104.22 120.14 24.46 o -12 4 1 437.66 350.80 43.03 o -10 4 1 1669.74 1459.51 73.61 o -8 4 1 7192.95 7353.99 291.32 o -6 4 1 24487.13 25801.52 628.87 o -4 4 1 55587.88 59111.01 861.89 o -2 4 1 2.23 26.52 8.19 o 0 4 1 2814.38 2737.38 63.50 o 2 4 1 22548.11 22387.65 451.79 o 4 4 1 34540.11 34971.57 891.66 o 6 4 1 12109.78 12941.86 502.47 o 8 4 1 8809.04 8467.58 275.82 o 10 4 1 5595.87 5711.25 234.01 o 12 4 1 1426.85 1579.78 88.61 o 14 4 1 839.37 775.11 48.93 o 16 4 1 2.40 11.25 28.89 o 18 4 1 119.00 169.40 44.82 o 20 4 1 93.04 102.56 42.95 o 22 4 1 3.96 -14.13 34.07 o -21 5 1 15.23 54.43 39.51 o -19 5 1 379.39 417.61 64.01 o -17 5 1 294.42 311.89 57.17 o -15 5 1 1212.43 1345.33 59.40 o -13 5 1 1148.29 1101.68 43.51 o -11 5 1 7663.51 8291.46 248.10 o -9 5 1 8123.17 7791.16 228.35 o -7 5 1 23696.31 25514.12 841.25 o -5 5 1 52178.36 58348.71 1439.23 o -3 5 1 23074.51 23760.26 481.85 o -1 5 1 454.23 492.12 19.69 o 1 5 1 108.94 127.34 15.55 o 3 5 1 3951.09 3952.46 133.90 o 5 5 1 268.52 346.39 20.15 o 7 5 1 9651.24 9096.26 363.59 o 9 5 1 5284.67 4805.82 179.91 o 11 5 1 12657.61 13487.22 407.97 o 13 5 1 36.24 66.44 22.76 o 15 5 1 471.90 432.36 33.14 o 17 5 1 4537.81 4453.75 141.15 o 19 5 1 605.54 584.16 51.04 o 21 5 1 348.99 305.24 45.05 o -20 6 1 98.44 99.58 35.90 o -18 6 1 269.45 231.54 39.82 o -16 6 1 5023.94 5264.72 166.75 o -14 6 1 2169.43 2299.41 63.81 o -12 6 1 1216.79 1256.65 53.92 o -10 6 1 15239.03 15605.31 411.36 o -8 6 1 17371.27 17954.94 398.11 o -6 6 1 21299.93 20729.99 635.04 o -4 6 1 1675.03 1516.48 51.51 o -2 6 1 1253.97 1291.59 86.95 o 0 6 1 18754.17 18882.02 498.12 o 2 6 1 194.54 239.61 30.74 o 4 6 1 4588.72 4375.84 80.55 o 6 6 1 118.65 92.09 39.65 o 8 6 1 9362.47 9945.77 133.29 o 10 6 1 1566.89 1528.89 83.38 o 12 6 1 53.11 68.91 23.47 o 14 6 1 4391.77 4915.47 134.82 o 16 6 1 148.56 129.21 27.00 o 18 6 1 644.33 548.09 48.45 o 20 6 1 791.69 993.78 81.53 o -19 7 1 6437.78 6738.91 226.93 o -17 7 1 3180.21 3094.01 98.69 o -15 7 1 322.65 268.50 32.45 o -13 7 1 9881.60 10192.01 161.53 o -11 7 1 2443.81 2545.12 74.69 o -9 7 1 327.95 354.48 55.72 o -7 7 1 39960.69 40428.98 1355.59 o -5 7 1 28080.58 28439.11 779.51 o -3 7 1 2662.51 2794.61 268.70 o -1 7 1 111472.08 114872.82 2625.60 o 1 7 1 49131.21 51120.59 1586.86 o 3 7 1 6415.71 6704.88 232.15 o 5 7 1 50176.33 50270.44 1134.82 o 7 7 1 39443.82 40823.21 1587.04 o 9 7 1 12460.62 13044.80 175.67 o 11 7 1 17875.66 18952.96 340.24 o 13 7 1 13128.82 13601.58 284.45 o 15 7 1 4879.34 5082.98 114.15 o 17 7 1 2212.66 2176.85 105.82 o 19 7 1 1436.48 1478.17 93.62 o -18 8 1 1267.62 1477.29 76.70 o -16 8 1 1759.48 1918.80 70.32 o -14 8 1 2698.31 3027.94 147.82 o -12 8 1 1155.94 1342.94 62.46 o -10 8 1 125.45 120.35 55.55 o -8 8 1 12401.21 13486.35 379.16 o -6 8 1 707.90 632.49 33.58 o -4 8 1 1025.56 897.82 45.00 o -2 8 1 44034.99 46655.75 1381.19 o 0 8 1 690.28 718.90 32.95 o 2 8 1 9149.78 8570.35 256.93 o 4 8 1 303.77 388.91 47.36 o 6 8 1 9416.57 9033.94 338.75 o 8 8 1 1218.94 1205.64 52.75 o 10 8 1 1949.14 2265.30 76.47 o 12 8 1 2847.81 2918.04 85.83 o 14 8 1 3063.42 3288.49 120.79 o 16 8 1 6825.49 7540.44 262.38 o 18 8 1 95.65 135.60 45.83 o -17 9 1 22.37 7.87 28.81 o -15 9 1 481.39 519.03 50.53 o -13 9 1 646.45 624.17 50.15 o -11 9 1 70.68 131.01 31.15 o -9 9 1 131.97 112.45 29.17 o -7 9 1 7155.87 7104.42 218.77 o -5 9 1 1461.26 1292.92 60.89 o -3 9 1 246.57 275.21 26.35 o -1 9 1 1055.13 842.26 39.30 o 1 9 1 32.68 74.75 20.66 o 3 9 1 299.85 273.64 32.87 o 5 9 1 1464.12 1316.75 65.94 o 7 9 1 2568.39 2423.92 136.02 o 9 9 1 2518.34 2756.14 80.45 o 11 9 1 4.88 3.54 71.64 o 13 9 1 1039.57 925.56 74.93 o 15 9 1 397.46 465.54 61.88 o 17 9 1 302.72 257.06 44.31 o -16 10 1 81.46 103.32 46.19 o -14 10 1 1960.00 2060.09 111.03 o -12 10 1 239.58 241.43 50.64 o -10 10 1 473.76 462.28 48.52 o -8 10 1 1289.07 1350.61 67.51 o -6 10 1 1701.43 1819.52 112.58 o -4 10 1 8157.60 8319.04 242.32 o -2 10 1 7964.72 8759.76 244.20 o 0 10 1 1478.84 1371.57 94.19 o 2 10 1 19889.29 20852.27 788.85 o 4 10 1 16519.48 18392.03 618.86 o 6 10 1 1353.76 1217.73 75.10 o 8 10 1 3452.17 3495.79 119.73 o 10 10 1 6472.00 7138.33 355.59 o 12 10 1 2738.93 2737.04 117.38 o 14 10 1 51.36 72.01 46.82 o 16 10 1 525.18 609.07 71.77 o -13 11 1 1026.21 1030.01 123.92 o -11 11 1 3478.42 3330.15 189.16 o -9 11 1 604.60 580.94 62.97 o -7 11 1 1503.02 1469.65 83.15 o -5 11 1 7073.81 7276.59 332.97 o -3 11 1 673.34 562.25 39.90 o -1 11 1 2424.63 2176.64 88.06 o 1 11 1 13147.47 12160.30 167.26 o 3 11 1 270.52 253.17 44.46 o 5 11 1 1331.76 1220.50 83.24 o 7 11 1 9206.32 8851.87 284.58 o 9 11 1 44.18 20.12 42.84 o 11 11 1 623.25 624.69 71.01 o 13 11 1 3453.01 3414.13 194.00 o -12 12 1 526.76 502.81 97.20 o -10 12 1 6.74 40.34 55.95 o -8 12 1 1025.06 883.53 109.61 o -6 12 1 446.22 426.47 80.22 o -4 12 1 634.02 715.67 93.40 o -2 12 1 695.60 644.83 48.50 o 0 12 1 23.72 31.35 31.73 o 2 12 1 1754.82 1762.66 74.00 o 4 12 1 800.92 877.83 70.81 o 6 12 1 1626.57 1616.46 93.24 o 8 12 1 902.69 922.36 96.32 o 10 12 1 34.47 83.88 47.27 o -9 13 1 505.22 723.27 112.18 o -7 13 1 183.93 218.30 73.81 o -5 13 1 755.72 575.10 94.71 o -3 13 1 400.46 422.09 58.60 o -1 13 1 109.46 59.37 82.59 o 1 13 1 3732.42 3579.03 131.80 o 3 13 1 379.34 370.88 81.28 o 5 13 1 13.71 -10.12 56.42 o 7 13 1 1119.76 1089.57 126.79 o -2 14 1 1002.41 1253.33 94.91 o 0 14 1 456.16 432.40 62.83 o 2 14 1 2163.00 2179.42 165.17 o -22 0 2 4723.53 4620.80 216.30 o -20 0 2 3548.32 3098.07 167.07 o -18 0 2 24331.12 24513.54 420.61 o -16 0 2 32043.49 32855.01 449.22 o -14 0 2 4379.48 4239.12 152.97 o -12 0 2 21140.79 20422.76 298.15 o -10 0 2 25910.14 26284.46 608.92 o -8 0 2 28141.62 27581.37 597.67 o -6 0 2 21554.93 20318.31 121.76 o -4 0 2 63183.84 61574.66 646.59 o 0 0 2 252535.80 190065.55 1377.55 o 2 0 2 94555.45 104529.29 830.91 o 4 0 2 509351.50 422396.91 2320.82 o 6 0 2 54748.57 51308.79 1308.64 o 8 0 2 183618.77 195621.83 3310.49 o 10 0 2 37164.27 42294.49 2182.47 o 12 0 2 15691.68 15027.86 257.75 o 14 0 2 117754.05 118848.28 794.09 o 16 0 2 1414.05 1347.25 101.74 o 18 0 2 289.31 257.67 61.97 o 20 0 2 8559.78 8559.46 274.37 o 22 0 2 294.36 223.85 75.24 o -23 1 2 11.30 34.78 42.10 o -21 1 2 263.04 231.47 48.37 o -19 1 2 1335.76 1301.11 80.51 o -17 1 2 62.69 93.70 51.55 o -15 1 2 889.08 848.39 57.37 o -13 1 2 9298.47 9124.39 149.69 o -11 1 2 130.96 188.44 22.28 o -9 1 2 20185.39 20981.78 581.80 o -7 1 2 4768.48 4893.34 112.54 o -5 1 2 658.61 667.49 14.38 o -3 1 2 4002.85 4378.88 153.16 o -1 1 2 64853.39 66563.20 1845.05 o 1 1 2 10241.85 11469.01 422.93 o 3 1 2 372.65 327.94 12.31 o 5 1 2 2522.12 2571.05 47.50 o 7 1 2 8475.53 9504.54 141.42 o 9 1 2 2561.13 2613.06 40.17 o 11 1 2 1991.87 1770.01 50.56 o 13 1 2 23.70 16.47 36.62 o 15 1 2 2581.73 2536.69 92.74 o 17 1 2 321.68 318.07 44.83 o 19 1 2 76.25 55.76 39.32 o 21 1 2 813.52 840.27 73.91 o -22 2 2 160.73 208.42 50.42 o -20 2 2 805.69 804.77 86.33 o -18 2 2 688.97 580.74 59.20 o 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