#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/97/2219731.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_2219731_Fobs loop_ _publ_author_name 'Lee, Young Hoon' 'Clegg, Jack K.' 'Lindoy, Leonard F.' 'Lu, G. Q. Max' 'Park, Yu-Chul' 'Kim, Yang' _publ_section_title ; A second polymorph with composition Co~3~(PO~4~)~2~·H~2~O ; _journal_coeditor_code WM2194 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i69 _journal_page_last i70 _journal_volume 64 _journal_year 2008 _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 95.670 _cell_angle_gamma 90.000 _cell_length_a 8.7038 _cell_length_b 4.8667 _cell_length_c 16.7048 _exptl_crystal_F_000 740.00 _reflns_d_resolution_high 0.7477 _[local]_cod_data_source_file wm2194Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lj115sad in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 307.99 _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 1 0 0 4191.76 4916.10 136.13 o 2 0 0 1406.31 1185.47 24.48 o 3 0 0 13658.31 13617.47 243.08 o 4 0 0 325.18 432.50 13.88 o 5 0 0 2179.84 2081.18 44.44 o 6 0 0 2037.83 1990.12 43.25 o 7 0 0 1421.35 1299.40 35.44 o 8 0 0 17437.53 18108.09 281.51 o 9 0 0 5857.55 6314.76 154.32 o 10 0 0 1489.61 1613.76 75.24 o 1 1 0 3829.25 4773.13 56.33 o 2 1 0 10435.07 11583.68 145.21 o 3 1 0 1775.76 2025.40 28.37 o 4 1 0 983.74 819.01 15.79 o 5 1 0 904.30 866.30 16.01 o 6 1 0 13.53 52.99 5.29 o 7 1 0 1576.52 1788.30 33.33 o 8 1 0 138.98 198.88 10.68 o 9 1 0 9.29 18.81 6.42 o 10 1 0 5832.18 5576.17 112.58 o 11 1 0 5107.18 5078.22 187.85 o 0 2 0 23321.95 19923.49 548.64 o 1 2 0 24058.38 21212.75 263.86 o 2 2 0 2098.20 2024.46 28.42 o 3 2 0 3230.22 3299.11 49.38 o 4 2 0 443.00 438.60 10.63 o 5 2 0 22.26 36.21 8.35 o 6 2 0 9706.13 8919.71 130.80 o 7 2 0 10123.28 9880.79 185.98 o 8 2 0 4403.39 4268.49 77.42 o 9 2 0 6340.00 5866.77 102.98 o 10 2 0 62.68 107.35 10.71 o 1 3 0 405.43 545.53 8.93 o 2 3 0 2818.45 3083.12 42.99 o 3 3 0 2093.58 2227.69 32.74 o 4 3 0 60.30 51.99 4.17 o 5 3 0 1496.12 1316.09 25.03 o 6 3 0 613.45 633.46 21.83 o 7 3 0 316.98 387.17 19.82 o 8 3 0 6.97 12.73 6.77 o 9 3 0 4.74 18.36 8.50 o 10 3 0 1475.87 1274.31 67.41 o 0 4 0 14668.09 13402.52 241.72 o 1 4 0 1785.18 1559.95 23.01 o 2 4 0 42.06 39.90 3.17 o 3 4 0 883.23 897.36 17.01 o 4 4 0 495.96 439.53 17.80 o 5 4 0 524.50 520.55 26.26 o 6 4 0 1616.77 1639.21 43.12 o 7 4 0 625.64 652.10 46.40 o 8 4 0 2519.59 2419.09 61.57 o 1 5 0 258.10 246.20 10.56 o 2 5 0 242.89 249.35 10.79 o 3 5 0 59.14 57.77 6.05 o 4 5 0 51.24 64.19 13.58 o 5 5 0 642.53 653.08 24.96 o 6 5 0 76.62 92.35 10.17 o 7 5 0 358.32 433.02 40.90 o 0 6 0 4879.92 4802.30 174.45 o 1 6 0 202.32 247.11 24.15 o 2 6 0 68.30 75.75 8.33 o 3 6 0 11.99 2.65 10.98 o 4 6 0 0.66 22.42 17.84 o -11 1 1 151.27 216.38 20.06 o -10 1 1 1786.61 1843.02 47.20 o -9 1 1 3658.40 3684.87 97.01 o -8 1 1 8.13 11.57 5.44 o -7 1 1 192.82 229.43 8.01 o -6 1 1 117.27 110.11 5.51 o -5 1 1 25.06 38.59 6.02 o -4 1 1 9674.63 9558.33 122.30 o -3 1 1 5889.39 5001.81 64.95 o -2 1 1 2739.54 2856.86 37.80 o -1 1 1 634.21 846.67 13.15 o 0 1 1 697.18 508.97 7.94 o 1 1 1 8458.16 7732.62 98.01 o 2 1 1 2867.52 2746.53 40.50 o 3 1 1 3991.95 3578.14 47.56 o 4 1 1 18600.78 17049.47 226.32 o 5 1 1 155.10 162.10 5.43 o 6 1 1 1392.61 1426.88 22.04 o 7 1 1 5318.45 5206.90 90.45 o 8 1 1 35.86 37.30 6.36 o 9 1 1 138.62 153.33 10.43 o 10 1 1 2031.58 2051.26 50.97 o 11 1 1 409.23 444.23 38.71 o -11 2 1 681.02 534.98 41.18 o -10 2 1 3901.85 3911.53 86.28 o -9 2 1 1439.17 1416.96 34.30 o -8 2 1 317.12 301.54 12.10 o -7 2 1 1.88 9.89 5.32 o -6 2 1 13.12 31.48 4.69 o -5 2 1 2151.27 2221.17 37.02 o -4 2 1 0.46 8.23 2.21 o -3 2 1 2506.09 2716.90 37.07 o -2 2 1 1697.79 1984.47 25.38 o -1 2 1 987.47 1196.46 17.38 o 0 2 1 59.27 63.45 2.38 o 1 2 1 414.66 420.82 7.58 o 2 2 1 2684.49 2608.31 36.02 o 3 2 1 138.21 143.18 6.75 o 4 2 1 4235.81 4342.34 72.64 o 5 2 1 156.46 182.78 7.24 o 6 2 1 1401.61 1634.48 30.36 o 7 2 1 4389.44 4401.61 78.58 o 8 2 1 1549.88 1470.55 39.43 o 9 2 1 223.65 235.39 12.89 o 10 2 1 1585.02 1551.80 37.80 o -10 3 1 4588.97 4892.06 183.83 o -9 3 1 449.81 458.14 18.60 o -8 3 1 1058.33 1041.85 28.29 o -7 3 1 11.12 13.55 5.89 o -6 3 1 578.95 533.17 16.48 o -5 3 1 1343.35 1351.04 25.52 o -4 3 1 30.54 100.79 5.40 o -3 3 1 29006.14 26973.10 340.69 o -2 3 1 3823.36 3376.31 51.10 o -1 3 1 39.26 77.19 3.16 o 0 3 1 11251.01 11302.38 124.54 o 1 3 1 1574.84 1958.36 24.27 o 2 3 1 79.01 78.11 3.81 o 3 3 1 13068.49 11708.00 164.79 o 4 3 1 186.73 207.72 9.24 o 5 3 1 8447.39 8523.93 139.57 o 6 3 1 397.54 339.78 13.12 o 7 3 1 8.13 12.62 6.51 o 8 3 1 2083.02 1939.15 49.96 o 9 3 1 5336.95 5087.23 93.53 o 10 3 1 157.10 201.10 27.57 o -9 4 1 1134.13 958.91 58.03 o -8 4 1 16.83 35.75 8.75 o -7 4 1 28.76 30.23 9.00 o -6 4 1 21.27 25.58 6.86 o -5 4 1 3174.53 3139.65 68.76 o -4 4 1 795.91 790.91 17.77 o -3 4 1 1994.51 2087.95 32.37 o -2 4 1 10884.18 10989.77 132.16 o -1 4 1 10352.28 10313.84 124.10 o 0 4 1 419.37 427.39 11.02 o 1 4 1 1197.87 1246.81 23.15 o 2 4 1 2955.06 2897.02 36.39 o 3 4 1 5.00 8.78 4.15 o 4 4 1 1720.07 1696.44 37.14 o 5 4 1 1.02 6.47 5.80 o 6 4 1 1635.14 1593.40 42.46 o 7 4 1 8755.48 8609.84 168.90 o 8 4 1 3341.18 3209.78 75.43 o -7 5 1 20.80 33.35 20.59 o -6 5 1 26.25 32.37 8.83 o -5 5 1 1957.48 2056.21 45.34 o -4 5 1 10788.57 10348.50 169.77 o -3 5 1 130.56 157.59 7.74 o -2 5 1 1070.08 1114.89 22.96 o -1 5 1 2478.43 2628.37 49.62 o 0 5 1 1515.73 1639.44 33.97 o 1 5 1 3379.69 3420.80 72.17 o 2 5 1 734.81 762.82 18.55 o 3 5 1 1286.76 1288.76 26.73 o 4 5 1 5334.63 5350.84 94.32 o 5 5 1 609.21 561.73 23.06 o 6 5 1 1360.49 1328.04 40.06 o -4 6 1 238.79 221.55 27.64 o -3 6 1 907.76 853.99 35.99 o -2 6 1 5492.50 5120.51 106.21 o -1 6 1 6562.50 6442.09 244.05 o 0 6 1 1605.78 1669.52 52.97 o 1 6 1 948.35 993.42 26.29 o 2 6 1 1420.57 1545.02 35.88 o 3 6 1 13.63 26.98 8.36 o 4 6 1 1184.43 1316.69 67.55 o -11 0 2 4743.20 4597.04 171.42 o -10 0 2 17.74 16.57 16.71 o -9 0 2 64.88 70.33 16.29 o -8 0 2 147.15 139.44 13.41 o -7 0 2 2415.80 2045.68 48.60 o -6 0 2 24582.41 23600.47 361.42 o -5 0 2 6758.71 7496.56 144.42 o -4 0 2 4272.25 5316.33 85.81 o -3 0 2 94860.59 70251.66 1517.45 o -2 0 2 3273.43 3774.41 84.38 o -1 0 2 3649.68 3547.63 78.67 o 0 0 2 1045.95 799.96 18.32 o 1 0 2 18517.90 15312.85 326.54 o 2 0 2 7460.60 8012.19 171.74 o 3 0 2 2100.54 2099.84 41.96 o 5 0 2 35539.06 36028.46 729.18 o 6 0 2 39227.84 36180.70 639.97 o 7 0 2 20.32 30.41 6.81 o 8 0 2 1964.11 2116.06 48.83 o 9 0 2 4718.98 4846.92 123.35 o -11 1 2 569.24 454.18 27.52 o -10 1 2 942.29 985.66 32.32 o -9 1 2 258.52 267.19 13.52 o -8 1 2 2599.58 2581.88 47.47 o -7 1 2 3589.71 3538.00 51.71 o -6 1 2 25454.91 24409.74 349.96 o -5 1 2 19289.65 19733.21 295.60 o -4 1 2 2623.76 3204.29 40.93 o -3 1 2 5171.68 5258.27 63.23 o -2 1 2 17104.58 17055.46 212.78 o 0 1 2 57.61 41.16 2.92 o 1 1 2 1205.00 1066.12 14.26 o 2 1 2 12936.95 12378.06 155.35 o 3 1 2 848.59 639.48 10.90 o 4 1 2 6514.50 6991.15 90.76 o 5 1 2 61.14 95.01 5.35 o 6 1 2 5700.13 5934.25 89.38 o 7 1 2 5848.55 6457.66 148.12 o 8 1 2 282.46 342.63 14.17 o 9 1 2 39.93 56.92 19.20 o 10 1 2 267.15 265.13 13.99 o 11 1 2 787.91 773.60 50.70 o -10 2 2 1710.98 1717.62 46.92 o -9 2 2 1152.94 1121.83 29.36 o -8 2 2 11.22 12.35 6.02 o -7 2 2 3292.59 3402.12 58.44 o -6 2 2 56.02 45.52 5.28 o -5 2 2 170.08 119.23 5.55 o -4 2 2 15154.08 16119.18 203.04 o -3 2 2 3879.34 4617.64 62.25 o -2 2 2 10815.31 9985.48 126.13 o -1 2 2 2083.81 1864.25 23.96 o 0 2 2 15910.18 13733.67 188.13 o 1 2 2 1257.49 1359.96 14.39 o 2 2 2 18.70 13.07 2.47 o 3 2 2 9443.65 8578.63 121.10 o 4 2 2 20655.81 20550.19 300.33 o 5 2 2 10384.44 10927.70 155.68 o 6 2 2 4516.94 4572.20 79.94 o 7 2 2 2931.31 2812.13 54.41 o 8 2 2 5499.32 5507.01 111.58 o 9 2 2 102.53 106.13 11.64 o 10 2 2 2887.99 2925.86 59.92 o -9 3 2 11.90 15.55 8.01 o -8 3 2 315.71 334.27 15.08 o -7 3 2 596.42 598.10 17.14 o -6 3 2 4839.02 4818.18 75.03 o -5 3 2 2505.96 2669.94 44.67 o -4 3 2 116.41 80.65 5.01 o -3 3 2 967.44 989.96 16.96 o -2 3 2 2639.53 2855.38 39.50 o -1 3 2 38.89 29.33 4.66 o 0 3 2 10.23 17.86 2.12 o 1 3 2 392.74 381.87 7.41 o 2 3 2 5722.67 5562.20 63.78 o 3 3 2 2482.96 2708.56 42.55 o 4 3 2 2799.83 2811.31 51.09 o 5 3 2 319.78 303.47 11.73 o 6 3 2 2954.32 2896.96 55.37 o 7 3 2 2741.65 2650.88 61.36 o 8 3 2 233.00 236.84 15.40 o 9 3 2 66.89 64.72 11.20 o 10 3 2 7.97 22.28 19.60 o -9 4 2 791.38 897.28 55.35 o -8 4 2 39.97 30.95 8.83 o -7 4 2 1077.43 1076.01 29.59 o -6 4 2 6152.23 6131.86 106.60 o -5 4 2 1295.81 1306.50 26.97 o -4 4 2 297.06 313.91 10.82 o -3 4 2 5400.62 5402.01 73.91 o -2 4 2 1170.25 999.30 18.31 o -1 4 2 33.12 33.29 3.16 o 0 4 2 1521.15 1381.96 20.98 o 1 4 2 2691.03 2663.94 42.76 o 2 4 2 1622.88 1691.73 27.08 o 3 4 2 902.60 860.93 22.76 o 4 4 2 1624.42 1444.70 31.59 o 5 4 2 1611.59 1664.31 36.81 o 6 4 2 2299.42 2316.95 64.01 o 7 4 2 181.29 189.10 15.59 o 8 4 2 501.32 572.29 24.93 o -7 5 2 150.86 157.39 28.56 o -6 5 2 8.86 16.10 8.34 o -5 5 2 48.78 56.84 8.69 o -4 5 2 45.89 43.46 7.83 o -3 5 2 124.81 128.84 7.62 o -2 5 2 273.00 282.59 9.16 o -1 5 2 188.96 206.97 9.57 o 0 5 2 4.86 1.55 4.75 o 1 5 2 284.45 292.29 11.83 o 2 5 2 229.36 232.49 9.73 o 3 5 2 43.22 44.36 5.80 o 4 5 2 177.46 198.32 12.41 o 5 5 2 1.09 -0.05 8.64 o 6 5 2 48.50 51.88 10.31 o -4 6 2 422.65 536.11 40.97 o -3 6 2 2085.24 2153.54 77.21 o -2 6 2 1.32 -6.21 12.90 o -1 6 2 1272.19 1287.60 44.10 o 0 6 2 1306.66 1424.99 38.39 o 1 6 2 173.89 219.74 24.12 o 2 6 2 642.60 669.71 20.96 o 3 6 2 1207.66 1334.39 38.41 o -11 1 3 1.82 37.71 13.17 o -10 1 3 1017.09 1095.72 34.94 o -9 1 3 1860.96 1960.22 111.01 o -8 1 3 8.43 15.92 7.25 o -7 1 3 3245.87 3505.49 51.41 o -6 1 3 3839.67 3468.81 49.94 o -5 1 3 244.97 220.75 6.55 o -4 1 3 493.47 592.86 10.72 o -3 1 3 4479.28 4225.53 51.62 o -2 1 3 1687.26 1614.59 20.87 o -1 1 3 850.89 925.36 16.26 o 0 1 3 13134.90 11443.98 151.42 o 1 1 3 37372.73 31440.85 409.97 o 2 1 3 2444.67 2563.09 34.14 o 3 1 3 659.79 505.39 9.26 o 4 1 3 938.91 971.24 22.46 o 5 1 3 3658.08 3701.61 71.32 o 6 1 3 1179.72 1066.32 22.33 o 7 1 3 7844.05 7686.23 211.05 o 8 1 3 1680.19 1626.88 36.49 o 9 1 3 247.25 256.40 13.33 o 10 1 3 568.21 570.51 23.55 o -10 2 3 459.30 429.07 42.03 o -9 2 3 353.37 339.95 17.23 o -8 2 3 395.77 409.57 14.26 o -7 2 3 51.80 39.35 5.87 o -6 2 3 2087.65 2117.17 37.63 o -5 2 3 2948.84 3329.85 52.84 o -4 2 3 1745.96 1878.58 25.93 o -3 2 3 1335.03 1193.21 17.25 o -2 2 3 921.48 851.95 12.74 o -1 2 3 2129.04 2215.90 28.20 o 0 2 3 2.17 16.31 1.94 o 1 2 3 1221.82 1206.78 14.56 o 2 2 3 2477.68 2681.23 40.33 o 3 2 3 5114.45 5592.77 80.69 o 4 2 3 1128.99 1306.53 23.11 o 5 2 3 885.58 838.24 20.54 o 6 2 3 437.30 423.16 14.45 o 7 2 3 2162.90 2094.57 54.41 o 8 2 3 757.83 845.09 24.35 o 9 2 3 270.54 305.60 38.24 o 10 2 3 649.46 771.01 28.89 o -9 3 3 649.50 643.37 22.45 o -8 3 3 4661.50 4342.78 80.49 o -7 3 3 672.20 682.05 18.86 o -6 3 3 11313.43 11144.36 177.60 o -5 3 3 5243.38 4849.68 74.42 o -4 3 3 12759.60 11880.67 153.25 o -3 3 3 15.70 13.53 3.65 o -2 3 3 1609.53 1724.45 23.83 o -1 3 3 4854.56 4832.98 59.14 o 0 3 3 8428.33 8237.77 92.02 o 1 3 3 1283.71 1512.74 18.72 o 2 3 3 13603.94 13560.39 149.99 o 3 3 3 1508.29 1512.96 26.14 o 4 3 3 9175.17 8792.56 142.79 o 5 3 3 3580.86 3589.23 64.65 o 6 3 3 6154.33 5988.93 103.18 o 7 3 3 1732.04 1625.35 37.05 o 8 3 3 977.63 1003.16 46.61 o 9 3 3 2001.34 2090.14 54.68 o -9 4 3 405.71 340.16 34.20 o -8 4 3 933.57 940.82 28.39 o -7 4 3 212.51 240.47 13.48 o -6 4 3 3391.94 3357.06 57.06 o -5 4 3 6961.42 6948.26 104.46 o -4 4 3 3751.33 3722.18 59.63 o -3 4 3 436.09 426.71 9.91 o -2 4 3 7.89 14.53 3.50 o -1 4 3 98.06 124.72 4.81 o 0 4 3 234.67 160.59 5.60 o 1 4 3 341.47 371.73 10.69 o 2 4 3 551.70 654.49 16.51 o 3 4 3 3471.43 3709.45 66.04 o 4 4 3 5563.72 5775.52 98.79 o 5 4 3 2161.22 2122.05 43.82 o 6 4 3 179.78 182.26 10.89 o 7 4 3 1803.31 1802.70 48.25 o 8 4 3 385.20 407.89 21.05 o -7 5 3 10653.65 10437.71 349.18 o -6 5 3 411.54 371.26 17.51 o -5 5 3 94.58 107.72 10.47 o -4 5 3 2656.37 2752.55 48.41 o -3 5 3 6021.27 6052.95 84.15 o -2 5 3 143.62 148.95 10.30 o -1 5 3 33.12 38.09 4.79 o 0 5 3 741.76 753.55 23.19 o 1 5 3 16753.28 16156.41 260.12 o 2 5 3 3248.27 3262.46 54.56 o 3 5 3 124.43 143.29 9.42 o 4 5 3 1939.60 1950.17 42.16 o 5 5 3 4797.73 4610.77 89.66 o 6 5 3 63.80 106.87 12.07 o -4 6 3 2292.30 2346.68 102.24 o -2 6 3 660.97 632.29 41.96 o -1 6 3 103.06 109.36 10.37 o 0 6 3 61.22 47.82 7.81 o 1 6 3 134.34 120.83 10.46 o 2 6 3 604.69 555.37 19.05 o 3 6 3 2645.54 2395.69 58.80 o -11 0 4 4496.72 4584.27 172.33 o -10 0 4 7.88 21.93 16.29 o -9 0 4 3418.09 3495.12 93.04 o -8 0 4 10588.84 11501.47 370.19 o -7 0 4 5308.34 6091.66 144.87 o -6 0 4 2188.54 2884.99 59.94 o -5 0 4 13636.69 13556.37 244.94 o -4 0 4 6993.56 7266.81 218.40 o -3 0 4 206.07 150.14 5.88 o -2 0 4 14002.89 10711.69 233.75 o -1 0 4 425.34 697.36 14.69 o 0 0 4 1237.03 1534.06 30.03 o 1 0 4 4648.73 6666.78 119.60 o 2 0 4 16931.83 18471.82 326.01 o 3 0 4 30485.88 27499.08 510.97 o 4 0 4 8002.22 7665.71 141.19 o 5 0 4 5.69 31.15 5.24 o 6 0 4 1268.13 1174.17 38.94 o 7 0 4 23.87 27.83 6.76 o 8 0 4 2812.39 2884.90 143.92 o 9 0 4 4343.00 4118.89 157.31 o 10 0 4 390.98 313.01 30.39 o -11 1 4 628.19 682.46 27.29 o -10 1 4 1780.04 1749.64 52.02 o -9 1 4 12395.82 12768.74 238.99 o -8 1 4 10227.93 10443.01 197.27 o -7 1 4 452.13 470.30 13.70 o -6 1 4 3495.52 3754.39 64.25 o -5 1 4 7687.17 7752.70 153.46 o -4 1 4 316.81 293.01 9.69 o -3 1 4 221.98 216.63 6.90 o -2 1 4 239.78 177.98 5.47 o -1 1 4 30598.10 26695.53 567.85 o 0 1 4 34348.50 30367.01 578.61 o 1 1 4 12511.70 12199.05 153.39 o 2 1 4 4617.93 4621.01 66.08 o 3 1 4 17597.68 18112.03 378.89 o 4 1 4 4806.67 5245.17 100.12 o 5 1 4 9.93 13.97 3.34 o 6 1 4 116.04 133.50 13.44 o 7 1 4 328.33 350.49 13.63 o 8 1 4 4182.92 4102.02 75.59 o 9 1 4 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