#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217492.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_2217492_Fobs loop_ _publ_author_name 'Wu, Wen-Yuan' 'Zhai, Li-Xin' _publ_section_title ; Poly[diaqua-\m~4~-oxalato-di-\m~6~-phosphato-tetracobalt(II)] ; _journal_coeditor_code FB2073 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m436 _journal_volume 64 _journal_year 2008 _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 95.937 _cell_angle_gamma 90.000 _cell_length_a 7.8541 _cell_length_b 4.7829 _cell_length_c 14.0575 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file fb2073Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0307b in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.82 _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 1378.31 1566.26 90.13 o 4 0 0 4.23 48.26 39.67 o 6 0 0 200.36 203.57 39.68 o 8 0 0 234.98 329.98 82.04 o 1 1 0 3003.53 3106.02 76.03 o 2 1 0 2486.32 2404.49 33.30 o 3 1 0 8453.79 8560.65 89.98 o 4 1 0 3.09 21.81 9.68 o 5 1 0 343.78 344.49 27.83 o 6 1 0 32.48 37.02 13.58 o 7 1 0 8407.69 8300.85 60.24 o 8 1 0 15.69 20.75 61.53 o 9 1 0 271.57 384.68 118.50 o 0 2 0 13035.30 13149.67 87.92 o 1 2 0 621.99 610.64 9.14 o 2 2 0 169.89 162.61 30.32 o 3 2 0 6510.66 6166.43 82.63 o 4 2 0 354.68 440.77 26.13 o 5 2 0 644.19 713.43 31.96 o 6 2 0 260.83 290.37 36.97 o 7 2 0 276.97 371.93 42.60 o 8 2 0 158.66 195.40 22.25 o 9 2 0 13.32 63.77 100.21 o 1 3 0 681.49 717.44 38.63 o 2 3 0 1.19 10.18 32.00 o 3 3 0 7546.18 7185.24 17.99 o 4 3 0 925.91 877.69 23.99 o 5 3 0 1007.24 1003.90 65.71 o 6 3 0 345.77 435.83 52.78 o 7 3 0 3462.76 3148.60 41.95 o 8 3 0 33.89 40.26 48.99 o 0 4 0 5696.19 5370.96 64.84 o 1 4 0 635.93 701.95 49.30 o 2 4 0 21.51 41.51 10.83 o 3 4 0 1390.29 1369.25 36.06 o 4 4 0 103.83 119.18 41.39 o 5 4 0 0.78 8.05 22.24 o 6 4 0 7.63 14.58 41.15 o 7 4 0 239.63 313.83 58.69 o 1 5 0 621.76 593.31 16.73 o 2 5 0 298.21 277.84 19.14 o 3 5 0 1324.70 1182.48 5.48 o 4 5 0 2441.73 2425.56 130.07 o 5 5 0 9.96 38.00 30.61 o 0 6 0 2316.89 2422.35 89.72 o 1 6 0 29.37 35.39 73.77 o -9 0 1 877.24 830.68 9.13 o -7 0 1 512.15 552.41 32.95 o -5 0 1 14313.78 14152.75 105.08 o -3 0 1 9171.44 9317.32 229.90 o -1 0 1 91.46 185.53 31.98 o 1 0 1 1453.91 1391.54 14.90 o 3 0 1 2559.22 2723.50 61.18 o 5 0 1 7146.66 6679.54 63.74 o 7 0 1 3311.44 3070.60 7.35 o 9 0 1 24.94 52.84 69.24 o -9 1 1 10.92 54.38 66.98 o -8 1 1 0.43 3.64 22.24 o -7 1 1 37.64 50.20 11.59 o -6 1 1 5952.67 5518.30 25.85 o -5 1 1 663.87 706.58 21.63 o -4 1 1 6434.79 6179.38 22.26 o -3 1 1 11120.67 10873.17 349.43 o -2 1 1 21587.28 23256.06 325.77 o -1 1 1 122.04 164.28 68.32 o 0 1 1 48.50 68.71 49.22 o 1 1 1 2211.90 2178.62 27.88 o 2 1 1 3047.00 3118.50 46.52 o 3 1 1 2.84 10.37 10.12 o 4 1 1 19876.19 20486.66 143.01 o 5 1 1 8.77 9.02 5.40 o 6 1 1 1283.22 1220.93 98.77 o 7 1 1 81.53 67.52 11.58 o 8 1 1 800.01 854.37 87.63 o 9 1 1 0.51 0.00 23.69 o -9 2 1 217.00 269.79 58.33 o -8 2 1 20.04 20.44 3.63 o -7 2 1 1506.37 1531.98 27.35 o -6 2 1 735.48 760.55 55.53 o -5 2 1 935.80 937.61 54.08 o -4 2 1 61.71 124.50 33.14 o -3 2 1 15992.97 15476.75 86.23 o -2 2 1 2347.15 2401.07 129.51 o -1 2 1 1198.47 1185.55 28.98 o 0 2 1 896.75 875.81 69.73 o 1 2 1 29.51 82.56 33.26 o 2 2 1 6.21 15.44 9.22 o 3 2 1 5138.33 5105.84 50.88 o 4 2 1 7.38 12.42 8.27 o 5 2 1 3270.13 3052.16 106.79 o 6 2 1 676.97 689.27 62.43 o 7 2 1 2312.50 2352.44 45.55 o 8 2 1 276.79 349.58 81.91 o 9 2 1 2.91 12.75 87.46 o -8 3 1 453.79 452.64 37.39 o -7 3 1 395.89 391.48 71.13 o -6 3 1 645.04 639.16 33.23 o -5 3 1 98.14 100.63 5.47 o -4 3 1 2400.26 2313.82 33.46 o -3 3 1 1.96 6.34 7.26 o -2 3 1 2150.41 2007.09 67.47 o -1 3 1 2161.68 2152.50 52.35 o 0 3 1 582.68 612.28 55.37 o 1 3 1 5674.56 5530.69 53.35 o 2 3 1 99.73 109.36 18.02 o 3 3 1 5.36 18.39 11.00 o 4 3 1 3468.68 3283.16 100.59 o 5 3 1 693.15 711.68 37.55 o 6 3 1 545.59 518.30 38.68 o 7 3 1 325.12 305.33 21.30 o 8 3 1 747.15 887.63 78.02 o -7 4 1 947.53 927.99 34.52 o -6 4 1 1937.16 1777.97 64.97 o -5 4 1 909.83 941.34 90.39 o -4 4 1 13.41 62.25 65.20 o -3 4 1 3040.95 2942.03 26.46 o -2 4 1 386.80 385.40 21.37 o -1 4 1 29.76 43.32 52.43 o 0 4 1 3872.75 3604.42 245.10 o 1 4 1 167.23 213.28 40.10 o 2 4 1 40.98 41.17 18.06 o 3 4 1 2864.33 2747.36 172.60 o 4 4 1 755.05 693.66 40.94 o 5 4 1 1362.55 1338.17 90.49 o 6 4 1 116.21 181.19 30.46 o 7 4 1 1559.80 1607.31 21.52 o -5 5 1 40.42 58.31 56.49 o -4 5 1 111.10 195.01 51.03 o -3 5 1 71.36 89.29 12.76 o -2 5 1 747.79 734.55 49.90 o -1 5 1 9.03 9.25 3.64 o 0 5 1 38.28 47.38 74.71 o 1 5 1 3779.29 3333.31 7.06 o 2 5 1 103.76 116.64 72.90 o 3 5 1 53.96 94.76 129.38 o 4 5 1 1079.18 1092.45 73.55 o 5 5 1 9.77 26.84 59.65 o -1 6 1 197.66 205.51 19.26 o 0 6 1 1143.35 1051.56 52.11 o 1 6 1 0.65 10.93 56.48 o -10 0 2 1215.26 1145.32 14.61 o -8 0 2 4960.38 5007.88 59.02 o -6 0 2 1547.87 1662.86 136.42 o -4 0 2 156.44 172.83 16.75 o -2 0 2 1251.27 1217.16 5.52 o 0 0 2 12949.03 14340.24 904.61 o 2 0 2 30563.30 34377.05 44.29 o 4 0 2 1379.60 1440.53 40.37 o 6 0 2 2102.09 2111.87 33.93 o 8 0 2 544.90 602.07 98.52 o -9 1 2 1886.23 1755.08 42.11 o -8 1 2 531.97 547.96 29.54 o -7 1 2 1016.82 1002.90 87.61 o -6 1 2 149.80 129.61 29.84 o -5 1 2 3700.77 3387.47 18.17 o -4 1 2 119.19 230.28 32.27 o -3 1 2 1.00 29.64 35.33 o -2 1 2 726.33 748.90 49.74 o -1 1 2 14802.46 16082.42 215.10 o 0 1 2 247.01 281.58 46.22 o 1 1 2 14785.41 15822.26 95.99 o 2 1 2 989.68 1126.03 63.09 o 3 1 2 1117.24 1167.40 84.64 o 4 1 2 367.43 329.86 27.47 o 5 1 2 3336.31 3119.77 121.69 o 6 1 2 26.69 71.00 29.15 o 7 1 2 1860.10 1873.91 36.94 o 8 1 2 290.81 248.45 32.54 o 9 1 2 1608.38 1446.32 3.66 o -9 2 2 12.40 38.84 69.61 o -8 2 2 2465.24 2412.04 57.39 o -7 2 2 201.31 298.83 56.27 o -6 2 2 3524.49 3370.09 18.91 o -5 2 2 238.06 314.94 52.42 o -4 2 2 4.93 17.68 19.70 o -3 2 2 2225.33 2278.26 52.01 o -2 2 2 2585.80 2437.83 66.67 o -1 2 2 105.09 132.56 21.06 o 0 2 2 9707.69 9758.47 222.69 o 1 2 2 2813.11 2694.28 103.01 o 2 2 2 10677.83 10937.23 284.89 o 3 2 2 51.14 66.28 13.44 o 4 2 2 834.53 982.22 38.77 o 5 2 2 170.00 273.98 64.25 o 6 2 2 503.97 553.07 36.50 o 7 2 2 968.41 933.03 55.47 o 8 2 2 1773.56 2010.92 59.55 o 9 2 2 75.37 129.39 111.16 o -8 3 2 159.83 161.41 25.75 o -7 3 2 1059.52 991.92 5.48 o -6 3 2 1177.57 1315.28 96.86 o -5 3 2 4384.44 3984.91 22.41 o -4 3 2 241.02 261.74 55.64 o -3 3 2 4631.72 4494.99 28.83 o -2 3 2 2677.30 2673.29 53.65 o -1 3 2 1357.63 1333.94 56.30 o 0 3 2 1023.71 942.23 37.45 o 1 3 2 9352.07 9126.45 55.20 o 2 3 2 21.77 72.81 66.25 o 3 3 2 2448.23 2545.75 72.81 o 4 3 2 1473.16 1318.94 29.34 o 5 3 2 364.33 378.83 24.20 o 6 3 2 207.24 221.08 36.40 o 7 3 2 1436.23 1526.75 44.20 o 8 3 2 52.43 116.62 57.40 o -7 4 2 0.29 0.00 30.62 o -6 4 2 540.46 526.07 48.34 o -5 4 2 878.34 781.53 86.73 o -4 4 2 1588.40 1506.00 30.32 o -3 4 2 2002.20 2112.71 52.37 o -2 4 2 231.83 219.82 87.12 o -1 4 2 1130.41 976.22 59.41 o 0 4 2 1902.49 1820.57 58.63 o 1 4 2 0.30 2.31 7.27 o 2 4 2 5367.77 5033.33 64.64 o 3 4 2 3.38 16.15 35.48 o 4 4 2 225.38 240.08 20.05 o 5 4 2 2023.56 1827.01 98.87 o 6 4 2 6.34 22.78 13.67 o 7 4 2 146.41 214.35 41.01 o -5 5 2 194.17 322.63 78.38 o -4 5 2 115.08 153.09 27.34 o -3 5 2 56.93 79.96 37.78 o -2 5 2 1842.75 1866.81 163.79 o -1 5 2 732.42 701.22 27.38 o 0 5 2 37.94 66.13 68.25 o 1 5 2 1505.12 1425.22 88.31 o 2 5 2 30.62 32.80 30.98 o 3 5 2 136.87 121.62 17.44 o 4 5 2 2521.11 2211.90 115.43 o 5 5 2 230.92 369.98 64.39 o -1 6 2 478.49 434.43 19.15 o 0 6 2 516.13 503.43 3.65 o 1 6 2 3.77 12.75 91.10 o -9 0 3 2772.66 2922.52 139.34 o -7 0 3 148.13 164.52 23.45 o -5 0 3 7873.84 7279.51 589.30 o -3 0 3 25.61 55.21 36.02 o -1 0 3 2487.39 2819.94 89.21 o 1 0 3 14225.63 15089.65 844.83 o 3 0 3 1164.04 1194.32 21.78 o 5 0 3 28921.71 29308.06 258.92 o 7 0 3 714.54 681.81 43.81 o -9 1 3 138.00 167.04 43.74 o -8 1 3 104.52 147.59 25.50 o -7 1 3 8.91 6.75 12.92 o -6 1 3 53.69 118.86 17.54 o -5 1 3 915.86 956.66 79.95 o -4 1 3 1350.30 1427.08 72.65 o -3 1 3 77.73 78.39 17.46 o -2 1 3 23848.13 26365.12 69.61 o -1 1 3 105.48 114.97 44.32 o 0 1 3 2296.97 2179.63 25.84 o 1 1 3 561.96 542.26 12.45 o 2 1 3 1235.69 1222.61 142.41 o 3 1 3 514.35 530.68 33.72 o 4 1 3 680.59 663.36 26.99 o 5 1 3 12.35 18.42 11.62 o 6 1 3 1508.26 1730.01 66.94 o 7 1 3 157.16 254.67 46.64 o 8 1 3 3702.31 3476.96 145.20 o 9 1 3 279.14 351.87 58.34 o -9 2 3 873.93 1009.02 82.15 o 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3048.67 88.06 o -7 4 3 376.10 378.09 11.85 o -6 4 3 240.55 272.19 20.96 o -5 4 3 3217.47 3060.30 81.71 o -4 4 3 883.09 813.54 32.03 o -3 4 3 4.09 58.55 84.80 o -2 4 3 311.09 384.79 61.66 o -1 4 3 484.41 449.31 16.42 o 0 4 3 1.51 4.03 7.04 o 1 4 3 364.63 357.54 25.54 o 2 4 3 1704.90 1755.56 62.24 o 3 4 3 31.27 51.11 19.20 o 4 4 3 330.75 372.58 59.03 o 5 4 3 4252.34 3960.96 194.18 o 6 4 3 16.90 21.61 13.86 o 7 4 3 1.27 24.75 46.10 o -5 5 3 714.62 638.69 54.74 o -4 5 3 82.78 89.30 38.27 o -3 5 3 130.70 170.72 82.91 o -2 5 3 2818.48 2624.10 60.53 o -1 5 3 544.25 539.09 26.67 o 0 5 3 27.53 53.23 22.13 o 1 5 3 2048.64 2144.02 119.01 o 2 5 3 71.42 83.35 16.82 o 3 5 3 1586.51 1667.69 31.09 o 4 5 3 81.10 102.93 49.50 o 5 5 3 42.88 57.54 36.05 o -1 6 3 127.93 137.13 74.87 o 0 6 3 76.78 83.83 18.22 o -8 0 4 4923.84 4698.12 88.52 o -6 0 4 88.78 196.50 84.23 o -4 0 4 7997.03 7907.67 84.21 o -2 0 4 63.55 108.42 50.37 o 0 0 4 357.61 492.28 88.91 o 2 0 4 8129.18 7688.87 24.81 o 4 0 4 1403.64 1347.50 23.56 o 6 0 4 286.54 318.23 34.20 o 8 0 4 115.08 189.54 111.17 o -9 1 4 270.13 287.28 32.84 o -8 1 4 54.24 78.41 24.24 o -7 1 4 1865.89 1819.45 34.94 o -6 1 4 26.46 37.19 8.31 o -5 1 4 6429.36 6016.91 142.79 o -4 1 4 127.29 117.55 38.21 o -3 1 4 233.34 238.76 40.89 o -2 1 4 4883.60 4954.08 86.11 o -1 1 4 8153.95 7763.95 354.99 o 0 1 4 762.12 835.15 54.19 o 1 1 4 5072.36 4936.78 158.91 o 2 1 4 1306.02 1427.79 76.00 o 3 1 4 15497.15 15450.30 180.78 o 4 1 4 525.33 507.73 26.08 o 5 1 4 2514.80 2465.71 110.60 o 6 1 4 2308.20 2157.98 46.42 o 7 1 4 90.33 219.26 93.92 o 8 1 4 13.53 43.73 77.18 o 9 1 4 3071.82 2939.91 60.52 o -9 2 4 8.94 17.77 43.21 o -8 2 4 2437.87 2453.38 64.13 o -7 2 4 14.87 28.73 13.74 o -6 2 4 1.04 28.98 72.84 o -5 2 4 27.47 35.38 28.16 o -4 2 4 1802.44 1687.06 35.82 o -3 2 4 2.31 19.95 26.26 o -2 2 4 48.40 51.56 70.27 o -1 2 4 4466.69 4489.75 100.65 o 0 2 4 2928.21 2960.79 45.53 o 1 2 4 10.97 36.86 33.34 o 2 2 4 23707.47 23763.30 764.94 o 3 2 4 1160.82 1122.22 54.46 o 4 2 4 56.39 99.47 56.06 o 5 2 4 11.46 19.69 41.38 o 6 2 4 712.88 679.43 26.07 o 7 2 4 3.60 3.80 1.81 o 8 2 4 124.33 210.96 74.15 o -8 3 4 374.16 359.46 69.29 o -7 3 4 2795.83 2830.56 88.94 o -6 3 4 70.51 63.91 12.00 o -5 3 4 3424.00 3277.74 60.54 o -4 3 4 2272.84 2369.09 49.90 o -3 3 4 0.16 3.64 55.22 o -2 3 4 1030.17 1014.82 39.86 o -1 3 4 1648.63 1712.22 58.88 o 0 3 4 194.62 253.37 46.14 o 1 3 4 67.54 67.84 45.66 o 2 3 4 777.31 820.34 93.40 o 3 3 4 1680.45 1905.80 62.87 o 4 3 4 995.69 967.68 131.53 o 5 3 4 2938.20 3141.47 53.71 o 6 3 4 2986.71 2832.24 41.80 o 7 3 4 12.96 25.51 93.10 o 8 3 4 82.03 151.25 86.80 o -7 4 4 4.63 29.77 16.02 o -6 4 4 152.92 285.52 56.31 o -5 4 4 213.49 269.03 30.20 o -4 4 4 524.68 499.60 45.98 o -3 4 4 42.82 75.58 68.71 o -2 4 4 1.88 3.64 36.85 o -1 4 4 3042.55 2968.60 57.45 o 0 4 4 1526.00 1730.77 146.39 o 1 4 4 21.79 24.83 53.03 o 2 4 4 6665.66 6169.24 548.08 o 3 4 4 70.67 82.74 45.18 o 4 4 4 47.46 118.35 51.02 o 5 4 4 1231.09 1120.47 27.48 o 6 4 4 32.16 40.56 17.90 o -5 5 4 581.43 552.76 9.12 o -4 5 4 1370.42 1585.46 91.51 o -3 5 4 26.27 56.20 70.79 o -2 5 4 103.87 148.53 101.16 o -1 5 4 694.87 720.89 70.98 o 0 5 4 21.46 58.90 47.74 o 1 5 4 2.10 10.93 34.62 o 2 5 4 80.81 111.44 46.47 o 3 5 4 823.57 859.77 85.79 o 4 5 4 30.38 60.62 52.86 o 5 5 4 151.80 170.28 34.51 o -9 0 5 203.14 221.19 52.86 o -7 0 5 2311.45 2315.63 185.17 o -5 0 5 10050.51 9667.82 391.17 o -3 0 5 12877.63 13396.24 129.50 o -1 0 5 8624.09 9368.81 161.45 o 1 0 5 2262.14 2306.13 109.90 o 3 0 5 0.38 44.53 58.06 o 5 0 5 6465.65 6236.95 43.69 o 7 0 5 9323.93 8819.60 358.05 o -9 1 5 0.00 9.70 38.40 o -8 1 5 258.13 270.44 50.06 o -7 1 5 804.93 797.39 24.66 o -6 1 5 646.20 726.69 30.85 o -5 1 5 187.14 253.34 50.96 o -4 1 5 3048.08 3069.62 111.17 o -3 1 5 68.90 58.81 15.04 o -2 1 5 2292.48 2257.72 31.29 o -1 1 5 4441.88 4363.12 26.15 o 0 1 5 16614.65 17210.05 97.32 o 1 1 5 2357.64 2468.20 73.16 o 2 1 5 0.80 10.53 48.10 o 3 1 5 289.60 338.86 22.19 o 4 1 5 3141.05 2894.73 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