#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180959 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/39/2203972.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_2203972_Fobs loop_ _publ_author_name 'Zhang, Xian-Ming' 'Fang, Rui-Qin' 'Ng, Seik Weng' _publ_section_title ; Rerefinement of poly[[tetra-\m-oxo-dioxobis(1,10-phenanthroline-\k^2^N,N)dimolybdenum(VI)iron(II)]-di-\m-oxo] in the centrosymmetric space group P2~1~/m ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1049 _journal_page_last m1050 _journal_volume 60 _journal_year 2004 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.437 _cell_angle_gamma 90.000 _cell_length_a 8.8730 _cell_length_b 6.5667 _cell_length_c 10.6294 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file bt6478Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.63 _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' '-x, -y, -z' 'x, -y-1/2, z' 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 1 0 0 2077.15 2444.01 44.81 o 2 0 0 1935.72 2049.55 31.95 o 3 0 0 81.97 76.64 6.40 o 4 0 0 866.02 780.24 15.48 o 5 0 0 4807.89 4763.88 74.43 o 6 0 0 2474.68 2536.05 76.93 o 7 0 0 931.29 920.73 28.03 o 8 0 0 60.46 61.12 8.44 o 9 0 0 530.26 451.34 20.70 o 10 0 0 1266.96 1303.36 58.94 o 11 0 0 391.14 331.39 21.32 o 2 1 0 805.17 897.70 11.28 o 3 1 0 1.27 3.33 1.24 o 4 1 0 1017.31 955.95 16.82 o 5 1 0 573.52 587.76 11.59 o 6 1 0 51.16 46.57 4.49 o 7 1 0 182.82 191.32 9.44 o 8 1 0 135.14 141.02 10.55 o 9 1 0 619.58 671.48 18.52 o 10 1 0 191.00 216.73 13.75 o 11 1 0 64.23 71.52 12.11 o 0 2 0 55992.98 53312.43 1245.97 o 1 2 0 189.04 131.17 3.40 o 2 2 0 1273.92 1268.87 17.55 o 3 2 0 1018.26 1039.96 14.06 o 4 2 0 3149.42 3204.46 36.99 o 5 2 0 6358.11 6519.80 78.26 o 6 2 0 2389.92 2414.03 34.02 o 7 2 0 485.73 478.76 15.24 o 8 2 0 0.27 -0.28 3.18 o 9 2 0 274.80 240.64 13.55 o 10 2 0 1046.72 1057.77 35.09 o 1 3 0 1298.94 1309.16 30.58 o 2 3 0 1003.13 1077.84 14.97 o 3 3 0 7.05 13.97 1.97 o 4 3 0 763.54 731.95 12.04 o 5 3 0 567.54 569.95 12.05 o 6 3 0 2.37 7.87 3.30 o 7 3 0 74.48 81.09 7.85 o 8 3 0 104.98 117.62 11.13 o 9 3 0 425.31 392.95 17.14 o 10 3 0 116.73 142.30 12.76 o 0 4 0 25071.19 26373.69 474.36 o 1 4 0 1457.44 1348.79 21.99 o 2 4 0 858.66 853.89 13.56 o 3 4 0 188.03 163.88 8.16 o 4 4 0 871.68 881.14 19.00 o 5 4 0 2528.50 2470.14 40.50 o 6 4 0 1363.84 1418.17 27.84 o 7 4 0 466.79 463.76 17.30 o 8 4 0 37.51 32.39 6.64 o 9 4 0 337.96 338.42 17.89 o 1 5 0 214.08 210.01 8.63 o 2 5 0 43.88 55.42 5.35 o 3 5 0 93.45 92.42 5.66 o 4 5 0 395.77 399.80 12.58 o 5 5 0 114.07 109.71 7.45 o 6 5 0 60.73 57.62 6.27 o 7 5 0 88.08 74.80 8.98 o 8 5 0 77.15 85.92 10.53 o 0 6 0 7076.35 7173.97 142.72 o 1 6 0 416.17 471.23 19.24 o 2 6 0 413.69 414.44 13.01 o 3 6 0 241.76 253.04 9.43 o 4 6 0 873.55 852.45 18.43 o 5 6 0 1685.07 1663.96 33.07 o 6 6 0 909.18 932.15 23.64 o 7 6 0 238.16 248.49 15.49 o 1 7 0 257.25 258.22 12.00 o 2 7 0 151.21 150.12 9.81 o 3 7 0 4.22 8.40 4.33 o 4 7 0 179.94 200.73 13.69 o 5 7 0 134.52 137.48 11.34 o 6 7 0 0.29 0.85 5.15 o 0 8 0 2871.27 2742.49 81.46 o 1 8 0 253.43 282.16 14.48 o 2 8 0 256.30 261.69 14.00 o 3 8 0 124.28 122.53 10.54 o -11 0 1 646.20 672.10 29.22 o -10 0 1 308.42 291.30 26.18 o -9 0 1 18.25 11.48 5.43 o -8 0 1 65.31 74.25 9.89 o -7 0 1 1319.36 1379.34 51.31 o -6 0 1 1828.09 1793.01 32.87 o -5 0 1 662.19 597.60 19.73 o -4 0 1 7.78 5.23 1.72 o -3 0 1 989.18 1024.00 18.97 o -1 0 1 10652.34 11248.05 163.67 o 0 0 1 2548.35 2778.66 51.04 o 1 0 1 1167.42 1276.28 25.02 o 2 0 1 41.07 38.87 3.39 o 3 0 1 1.43 -0.12 2.55 o 4 0 1 1588.49 1606.58 27.51 o 5 0 1 1097.64 1149.87 29.57 o 6 0 1 32.87 33.22 5.74 o 7 0 1 3.52 -3.11 3.17 o 8 0 1 0.48 6.35 4.06 o 9 0 1 139.02 150.28 14.16 o 10 0 1 36.91 31.43 10.80 o 11 0 1 31.72 25.44 11.50 o -11 1 1 4.59 6.12 5.47 o -10 1 1 9.58 9.14 5.21 o -9 1 1 159.08 162.69 9.38 o -8 1 1 1301.06 1347.57 26.83 o -7 1 1 2307.81 2320.22 38.20 o -6 1 1 658.53 610.08 20.90 o -5 1 1 789.79 858.85 12.82 o -4 1 1 154.43 207.68 4.84 o -1 1 1 9095.63 9855.10 124.62 o 0 1 1 200.93 213.74 5.51 o 1 1 1 3927.33 4214.54 48.68 o 2 1 1 4109.79 4154.27 44.45 o 3 1 1 4249.01 4233.32 46.09 o 4 1 1 3442.29 3422.96 42.77 o 5 1 1 103.00 100.27 5.68 o 6 1 1 11.02 12.18 3.66 o 7 1 1 2113.86 2110.70 36.21 o 8 1 1 2945.45 3000.64 68.04 o 9 1 1 1103.59 1114.41 28.54 o 10 1 1 93.52 85.90 8.63 o 11 1 1 121.23 134.16 21.34 o -11 2 1 476.41 474.10 36.33 o -10 2 1 157.10 172.53 12.93 o -9 2 1 0.47 1.58 3.52 o -8 2 1 64.84 72.90 12.11 o -7 2 1 1710.73 1650.88 35.07 o -6 2 1 2990.75 3058.47 44.21 o -5 2 1 1553.87 1527.26 20.45 o -4 2 1 35.92 35.57 2.88 o -3 2 1 26.92 23.80 1.94 o -2 2 1 757.90 690.97 9.81 o -1 2 1 2602.33 2621.57 29.35 o 0 2 1 1101.12 1078.13 14.92 o 2 2 1 1576.08 1743.85 21.00 o 3 2 1 939.25 974.68 14.34 o 4 2 1 2171.05 2236.16 27.17 o 5 2 1 538.87 530.36 11.18 o 6 2 1 342.21 339.50 10.66 o 7 2 1 153.50 146.25 9.20 o 8 2 1 11.33 9.51 3.38 o 9 2 1 163.21 165.01 11.89 o 10 2 1 88.57 74.39 10.01 o -10 3 1 2.73 5.06 5.31 o -9 3 1 113.36 99.17 9.96 o -8 3 1 823.40 798.39 24.16 o -7 3 1 1372.39 1365.13 38.00 o -6 3 1 380.51 379.79 23.17 o -5 3 1 610.84 607.06 13.30 o -4 3 1 15.22 12.41 1.95 o -3 3 1 5535.94 5632.81 67.63 o -2 3 1 8359.73 8628.34 91.72 o -1 3 1 3673.28 3907.20 43.70 o 0 3 1 256.78 333.11 11.72 o 1 3 1 1006.35 1005.94 14.08 o 3 3 1 3837.51 3916.88 44.77 o 4 3 1 3316.90 3328.74 39.30 o 5 3 1 257.94 261.71 7.89 o 6 3 1 20.68 19.44 3.71 o 7 3 1 1392.66 1347.26 32.01 o 8 3 1 1916.79 1900.04 42.18 o 9 3 1 786.93 849.59 32.62 o 10 3 1 83.51 87.05 10.83 o -10 4 1 192.85 138.95 21.61 o -9 4 1 16.92 14.44 6.30 o -8 4 1 48.92 54.18 7.67 o -7 4 1 778.01 716.17 29.62 o -6 4 1 1118.99 1071.75 26.90 o -5 4 1 448.43 430.86 11.02 o -4 4 1 16.69 17.37 3.78 o -3 4 1 219.69 205.87 6.91 o -2 4 1 1876.26 1838.91 27.02 o -1 4 1 3754.20 3808.35 48.17 o 0 4 1 1012.39 977.65 16.09 o 1 4 1 175.61 189.64 5.53 o 2 4 1 0.98 3.34 1.27 o 3 4 1 26.45 25.42 3.11 o 4 4 1 901.19 858.83 19.13 o 5 4 1 559.89 535.85 14.43 o 6 4 1 18.68 28.87 4.53 o 7 4 1 6.70 3.78 3.45 o 8 4 1 0.35 -1.34 4.18 o 9 4 1 109.39 122.42 12.15 o -9 5 1 103.43 81.20 13.43 o -8 5 1 690.19 635.13 23.16 o -7 5 1 1040.38 1038.37 24.62 o -6 5 1 268.81 281.74 15.20 o -5 5 1 204.41 203.11 9.72 o -4 5 1 6.19 7.10 2.66 o -3 5 1 1779.54 1784.75 28.25 o -2 5 1 3191.52 3225.65 44.33 o -1 5 1 2129.25 2102.60 71.00 o 0 5 1 42.94 37.83 3.74 o 1 5 1 1065.78 1073.66 23.64 o 2 5 1 1535.85 1510.05 27.16 o 3 5 1 1692.19 1639.02 26.39 o 4 5 1 1150.78 1146.41 20.90 o 5 5 1 60.29 77.32 7.36 o 6 5 1 10.45 21.94 4.35 o 7 5 1 1023.23 983.22 39.67 o 8 5 1 1399.82 1329.65 35.95 o -8 6 1 54.02 50.52 11.51 o -7 6 1 595.15 598.80 22.61 o -6 6 1 843.57 866.70 23.96 o -5 6 1 347.34 344.60 13.05 o -4 6 1 10.15 12.96 3.42 o -3 6 1 19.97 22.93 3.86 o -2 6 1 444.88 435.98 13.85 o -1 6 1 1226.40 1221.25 22.41 o 0 6 1 351.12 336.65 11.88 o 1 6 1 130.26 118.87 7.81 o 2 6 1 33.56 29.06 4.68 o 3 6 1 128.75 121.35 7.94 o 4 6 1 639.17 624.94 17.40 o 5 6 1 295.82 294.57 12.32 o 6 6 1 32.62 32.11 6.09 o 7 6 1 33.85 51.95 9.40 o -6 7 1 103.93 114.03 10.37 o -5 7 1 185.59 182.53 11.57 o -4 7 1 57.77 72.45 7.82 o -3 7 1 1288.24 1276.76 32.94 o -2 7 1 1460.86 1405.08 47.73 o -1 7 1 645.62 622.42 18.19 o 0 7 1 12.96 12.36 4.07 o 1 7 1 202.66 192.55 10.57 o 2 7 1 608.17 624.44 29.39 o 3 7 1 1119.74 1141.88 26.78 o 4 7 1 995.63 1026.36 29.63 o 5 7 1 170.10 187.68 13.82 o 6 7 1 21.78 30.38 8.59 o -4 8 1 18.20 21.95 14.20 o -3 8 1 29.06 32.24 6.98 o -2 8 1 265.02 293.33 20.43 o -1 8 1 641.16 623.54 25.60 o 0 8 1 149.36 157.96 11.56 o 1 8 1 42.10 37.69 7.84 o 2 8 1 1.74 0.39 4.95 o 3 8 1 29.15 13.48 8.51 o -11 0 2 0.02 -7.67 8.80 o -10 0 2 98.14 121.41 12.51 o -9 0 2 518.33 476.58 20.76 o -8 0 2 3.24 8.78 4.45 o -7 0 2 9.47 6.03 4.09 o -6 0 2 286.42 254.09 9.15 o -5 0 2 389.25 311.65 11.08 o -4 0 2 3015.22 3205.56 51.28 o -3 0 2 1280.64 1490.43 31.01 o -2 0 2 1379.14 1573.87 25.65 o -1 0 2 1377.51 1431.81 22.81 o 0 0 2 3472.47 3708.05 68.56 o 1 0 2 13927.38 14205.72 233.79 o 2 0 2 2526.98 2712.80 50.77 o 3 0 2 99.79 99.72 6.28 o 4 0 2 500.16 556.24 17.21 o 5 0 2 753.19 725.17 21.87 o 6 0 2 5621.41 5730.38 163.00 o 7 0 2 593.35 592.54 21.96 o 8 0 2 311.20 304.87 24.87 o 9 0 2 56.25 61.83 9.33 o 10 0 2 483.91 494.83 24.44 o -11 1 2 88.34 96.27 10.72 o -10 1 2 304.61 305.55 15.50 o -9 1 2 1129.30 1155.24 36.87 o -8 1 2 1799.04 1819.21 35.60 o -7 1 2 832.01 814.26 17.95 o -6 1 2 455.09 453.93 9.08 o -5 1 2 1115.08 1084.87 15.46 o -4 1 2 8196.07 8458.08 97.89 o -3 1 2 7794.55 7822.78 90.08 o -2 1 2 2712.31 2825.45 31.07 o -1 1 2 1645.24 1733.26 24.03 o 0 1 2 579.52 577.17 7.68 o 1 1 2 7467.19 8039.42 91.25 o 2 1 2 6079.07 6144.79 64.94 o 3 1 2 2716.68 2707.60 34.21 o 4 1 2 7.79 8.28 1.77 o 5 1 2 82.64 87.01 7.37 o 6 1 2 2643.73 2701.49 43.67 o 7 1 2 141.37 149.16 8.13 o 8 1 2 1765.96 1757.25 35.51 o 9 1 2 165.29 168.30 10.04 o 10 1 2 4.93 1.49 4.35 o -11 2 2 5.61 9.02 7.02 o -10 2 2 103.19 117.15 16.03 o -9 2 2 332.50 323.50 14.65 o -8 2 2 87.17 80.52 8.11 o -7 2 2 53.61 57.72 5.35 o -6 2 2 109.99 113.09 5.30 o -5 2 2 768.46 662.75 11.20 o -4 2 2 5215.25 5527.94 60.50 o -3 2 2 7.99 6.11 1.23 o -2 2 2 197.54 194.65 5.21 o -1 2 2 218.72 203.24 5.09 o 0 2 2 224.47 181.72 4.03 o 2 2 2 558.00 494.88 9.26 o 3 2 2 2.41 4.00 1.30 o 4 2 2 9.82 10.32 1.58 o 5 2 2 2025.05 2051.07 29.42 o 6 2 2 5952.89 6181.47 96.97 o 7 2 2 470.87 452.43 15.87 o 8 2 2 112.96 116.74 8.11 o 9 2 2 1.59 -0.90 3.47 o 10 2 2 310.08 301.63 17.26 o -10 3 2 217.79 224.30 14.48 o -9 3 2 796.90 839.32 29.19 o -8 3 2 1321.04 1282.75 72.44 o -7 3 2 676.29 635.19 19.69 o -6 3 2 463.55 437.20 22.36 o -5 3 2 1063.46 1031.07 18.01 o -3 3 2 4890.12 4966.38 61.18 o -2 3 2 1206.30 1167.58 18.13 o -1 3 2 285.46 268.99 5.58 o 0 3 2 181.31 156.20 4.27 o 1 3 2 4344.93 4454.22 49.59 o 3 3 2 2717.32 2741.24 33.01 o 4 3 2 67.88 71.38 6.34 o 5 3 2 57.08 53.64 4.70 o 6 3 2 1568.85 1612.54 29.83 o 7 3 2 68.02 71.93 6.30 o 8 3 2 1256.43 1272.60 42.53 o 9 3 2 139.35 136.87 11.99 o 10 3 2 11.82 12.89 14.98 o -10 4 2 75.43 92.08 19.08 o -9 4 2 307.46 318.14 16.66 o -8 4 2 7.51 10.88 6.10 o -7 4 2 1.32 2.11 2.89 o -6 4 2 91.97 90.39 6.82 o -5 4 2 284.41 291.16 19.29 o -4 4 2 1489.91 1477.03 24.88 o -3 4 2 101.19 104.04 7.80 o -2 4 2 252.33 254.19 7.60 o -1 4 2 256.58 244.25 7.26 o 0 4 2 1352.75 1291.41 18.26 o 1 4 2 3755.52 3648.02 47.96 o 2 4 2 884.27 846.53 22.17 o 3 4 2 4.60 9.87 2.10 o 4 4 2 35.60 40.26 4.00 o 5 4 2 547.99 552.83 17.58 o 6 4 2 2814.03 2833.74 54.64 o 7 4 2 303.99 282.72 13.90 o 8 4 2 175.54 176.32 12.98 o 9 4 2 34.99 43.07 9.34 o -9 5 2 672.55 681.65 24.97 o -8 5 2 1000.74 1010.42 29.71 o -7 5 2 388.50 392.97 18.37 o -6 5 2 122.59 127.49 8.59 o -5 5 2 248.31 258.95 10.65 o -4 5 2 2263.20 2277.99 34.69 o -3 5 2 2775.69 2816.80 40.35 o -2 5 2 1410.70 1382.74 33.45 o -1 5 2 612.24 598.49 14.08 o 0 5 2 315.18 315.89 10.38 o 1 5 2 1574.94 1576.06 25.21 o 2 5 2 1685.41 1630.84 23.47 o 3 5 2 774.45 762.23 20.94 o 4 5 2 19.63 22.79 4.18 o 5 5 2 1.27 -0.53 2.58 o 6 5 2 1332.91 1323.87 46.58 o 7 5 2 162.70 185.36 12.94 o 8 5 2 865.95 880.63 54.05 o -8 6 2 29.06 39.73 14.81 o -7 6 2 10.91 15.49 5.61 o -6 6 2 44.92 57.02 10.48 o -5 6 2 267.67 299.74 11.11 o -4 6 2 1091.51 1086.94 21.75 o -3 6 2 3.82 8.62 3.28 o -2 6 2 36.45 38.44 4.39 o -1 6 2 50.73 63.24 6.21 o 0 6 2 325.08 343.07 14.80 o 1 6 2 1003.16 1029.34 22.94 o 2 6 2 266.31 287.52 21.41 o 3 6 2 0.97 0.19 2.90 o 4 6 2 10.81 18.96 4.13 o 5 6 2 525.36 554.84 17.07 o 6 6 2 1697.31 1662.53 39.97 o 7 6 2 194.56 204.69 14.83 o -6 7 2 165.08 180.19 14.26 o -5 7 2 275.76 293.99 14.27 o -4 7 2 1249.91 1286.45 33.17 o -3 7 2 1116.63 1154.49 26.53 o -2 7 2 353.39 358.82 13.86 o -1 7 2 70.39 75.38 11.42 o 0 7 2 77.33 91.39 8.02 o 1 7 2 790.41 805.08 21.22 o 2 7 2 1286.77 1287.26 28.65 o 3 7 2 763.31 767.74 21.18 o 4 7 2 72.96 63.93 9.43 o 5 7 2 1.87 3.06 6.10 o -3 8 2 1.01 -6.44 8.64 o -2 8 2 6.04 3.12 6.07 o -1 8 2 40.29 39.00 7.80 o 0 8 2 215.52 221.66 13.30 o 1 8 2 502.84 509.65 18.25 o 2 8 2 172.58 165.05 11.80 o 3 8 2 4.80 15.33 11.41 o -11 0 3 644.87 744.95 43.21 o -10 0 3 845.19 910.65 45.65 o -9 0 3 265.09 264.76 15.58 o -8 0 3 351.68 390.28 23.43 o -7 0 3 635.34 676.73 18.17 o -6 0 3 3954.04 3904.77 64.09 o -4 0 3 2062.42 1930.31 33.25 o -3 0 3 155.93 127.51 5.13 o -2 0 3 1524.43 1558.43 25.92 o -1 0 3 10902.62 11163.84 163.57 o 0 0 3 11108.84 11796.32 171.86 o 1 0 3 5817.11 6086.51 90.47 o 3 0 3 1081.08 1187.78 21.40 o 4 0 3 2199.71 2153.16 47.27 o 5 0 3 4201.71 4327.45 87.59 o 6 0 3 1196.51 1202.39 33.17 o 7 0 3 1936.65 1984.06 49.75 o 8 0 3 159.81 172.54 13.49 o 9 0 3 580.09 584.61 25.00 o 10 0 3 1076.50 1106.09 39.05 o -11 1 3 13.62 13.16 5.94 o -10 1 3 284.27 312.35 15.11 o -9 1 3 1096.59 1029.15 29.29 o -8 1 3 46.94 34.17 5.46 o -7 1 3 94.78 92.54 5.21 o -6 1 3 113.44 115.81 4.68 o -5 1 3 1011.07 1013.51 14.88 o -4 1 3 3079.09 3213.75 36.77 o -3 1 3 823.65 851.09 11.83 o -2 1 3 54.81 48.79 2.92 o -1 1 3 1396.84 1419.59 18.41 o 0 1 3 91.16 103.54 2.83 o 1 1 3 252.01 221.35 5.86 o 2 1 3 698.70 765.97 10.75 o 3 1 3 1319.07 1397.26 17.68 o 4 1 3 1969.48 2087.36 28.51 o 5 1 3 152.45 141.82 6.82 o 6 1 3 127.04 122.27 6.97 o 7 1 3 19.80 23.31 4.61 o 8 1 3 300.25 305.22 11.78 o 9 1 3 777.41 780.21 21.28 o 10 1 3 108.02 105.18 9.84 o -11 2 3 534.75 563.98 21.81 o -10 2 3 595.55 629.14 21.96 o -9 2 3 116.48 131.94 10.18 o -8 2 3 208.68 229.10 23.99 o -7 2 3 675.03 712.41 16.82 o -6 2 3 4696.44 4647.96 65.40 o -5 2 3 5954.78 5912.53 72.08 o -4 2 3 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