#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/49/2234913.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_2234913_Fobs loop_ _publ_author_name 'Yang, Juan' 'Zhang, Xin' 'Liu, Biao' 'Sun, Wei' 'Huang, Ya-Xi' _publ_section_title ; K~2~[Fe^II^~3~(P~2~O~7~)~2~(H~2~O)~2~] ; _journal_coeditor_code BR2202 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i47 _journal_page_last i48 _journal_volume 68 _journal_year 2012 _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 98.860 _cell_angle_gamma 90.000 _cell_length_a 9.1517 _cell_length_b 8.1737 _cell_length_c 9.3147 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7504 _[local]_cod_data_source_file br2202Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kfep2o7 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.37 _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 15376.87 15381.96 383.89 o 2 0 0 480.96 567.85 18.97 o 3 0 0 48.63 45.15 7.41 o 4 0 0 224.42 155.74 10.24 o 5 0 0 1472.71 1572.67 39.30 o 6 0 0 621.12 653.80 34.56 o 7 0 0 25369.71 24913.27 653.93 o 8 0 0 560.20 581.04 34.92 o 9 0 0 2621.34 2689.42 88.24 o 10 0 0 849.60 848.87 69.47 o 11 0 0 64.49 131.50 34.68 o 1 1 0 316.57 358.35 13.30 o 2 1 0 1040.92 995.07 20.65 o 3 1 0 6754.87 7092.68 98.07 o 4 1 0 74.85 48.58 5.30 o 5 1 0 8621.40 8825.82 125.80 o 6 1 0 699.09 739.22 25.61 o 7 1 0 2134.58 2010.95 41.97 o 8 1 0 349.58 372.26 20.39 o 9 1 0 860.88 854.76 37.64 o 10 1 0 54.42 53.72 36.77 o 11 1 0 203.93 239.33 46.89 o 0 2 0 15.89 -0.90 3.18 o 1 2 0 102.06 50.98 5.49 o 2 2 0 1100.66 970.79 23.73 o 3 2 0 6714.52 6714.74 95.68 o 4 2 0 10631.27 11077.76 151.53 o 5 2 0 3.08 0.98 2.99 o 6 2 0 4163.46 4153.59 86.39 o 7 2 0 21.68 39.56 7.83 o 8 2 0 10.47 29.93 7.14 o 9 2 0 309.33 329.43 25.69 o 10 2 0 33.08 53.11 23.27 o 11 2 0 191.22 200.14 44.03 o 1 3 0 9829.75 9375.91 407.51 o 2 3 0 603.32 562.85 17.48 o 3 3 0 3725.82 3718.77 62.36 o 4 3 0 1038.08 1006.15 26.05 o 5 3 0 167.32 163.02 29.19 o 6 3 0 5312.70 5188.39 104.26 o 7 3 0 107.30 101.19 13.78 o 8 3 0 22.37 28.83 7.27 o 9 3 0 1885.80 1732.55 78.57 o 10 3 0 798.04 810.66 75.06 o 11 3 0 84.24 113.23 33.37 o 0 4 0 456.12 717.53 46.27 o 1 4 0 2973.01 2994.10 54.77 o 2 4 0 10068.25 10770.33 152.81 o 3 4 0 8931.15 9208.57 135.23 o 4 4 0 6486.36 6625.75 104.61 o 5 4 0 3818.54 3770.31 100.99 o 6 4 0 1027.40 946.35 72.53 o 7 4 0 4.78 15.92 6.98 o 8 4 0 408.86 456.46 51.38 o 9 4 0 1048.79 1081.17 132.27 o 10 4 0 1769.02 1731.03 114.45 o 1 5 0 787.36 592.57 55.21 o 2 5 0 2728.78 2769.50 56.36 o 3 5 0 3762.48 3570.92 142.81 o 5 5 0 1000.66 963.28 67.13 o 6 5 0 6.19 13.05 6.94 o 7 5 0 107.43 112.63 16.89 o 8 5 0 829.10 725.20 47.85 o 9 5 0 329.78 338.28 38.82 o 10 5 0 1061.72 1075.89 91.18 o 0 6 0 1684.78 1562.22 87.60 o 1 6 0 5309.65 5425.36 138.41 o 2 6 0 1.69 22.50 22.49 o 3 6 0 131.33 125.87 15.93 o 4 6 0 56.39 60.07 11.68 o 5 6 0 58.96 58.30 13.05 o 6 6 0 963.04 950.22 41.67 o 7 6 0 639.17 578.25 52.10 o 8 6 0 4013.61 4090.49 243.18 o 9 6 0 242.24 178.01 31.21 o 10 6 0 21.56 6.02 16.35 o 1 7 0 168.40 162.66 39.87 o 2 7 0 2234.62 2222.65 113.61 o 3 7 0 29.47 35.51 10.53 o 4 7 0 39.90 64.53 13.33 o 5 7 0 521.72 480.64 33.03 o 6 7 0 244.38 229.50 25.19 o 7 7 0 238.02 221.67 32.40 o 8 7 0 401.51 449.38 45.73 o 9 7 0 3.45 22.48 19.61 o 0 8 0 995.70 997.28 78.68 o 1 8 0 458.34 461.21 41.85 o 2 8 0 3.44 -2.65 6.63 o 3 8 0 851.50 806.26 50.95 o 4 8 0 4.22 5.79 7.54 o 5 8 0 1912.73 2031.50 70.19 o 6 8 0 291.66 334.99 31.33 o 7 8 0 1685.24 1615.61 80.61 o 1 9 0 893.94 805.02 93.37 o 2 9 0 3498.01 3538.95 125.19 o 3 9 0 1436.41 1344.35 71.26 o 4 9 0 29.04 20.78 12.29 o 5 9 0 588.77 656.49 55.93 o 6 9 0 401.80 457.21 64.43 o 0 10 0 155.44 210.04 45.67 o 1 10 0 983.70 957.61 61.99 o 2 10 0 1284.14 1242.59 71.57 o 3 10 0 855.31 737.45 68.87 o 4 10 0 935.92 959.80 88.03 o -11 1 1 3040.88 3080.43 109.04 o -10 1 1 1623.11 1601.60 70.99 o -9 1 1 10.21 12.36 7.53 o -8 1 1 86.93 78.59 12.50 o -7 1 1 1234.25 1192.50 30.32 o -6 1 1 6.36 8.70 4.92 o -5 1 1 8582.31 9468.72 133.14 o -4 1 1 8739.12 9141.58 125.77 o -3 1 1 2220.61 2116.30 35.93 o -2 1 1 1585.77 1604.28 27.26 o -1 1 1 4083.84 4400.06 69.20 o 0 1 1 91.56 81.82 3.80 o 1 1 1 5984.18 6544.10 88.57 o 2 1 1 7231.94 7784.26 93.46 o 3 1 1 1167.44 1012.16 23.27 o 4 1 1 1142.96 1164.29 27.94 o 5 1 1 2118.47 2103.47 36.39 o 6 1 1 2178.25 2222.84 48.73 o 7 1 1 1130.66 1079.70 39.09 o 8 1 1 7.49 19.45 6.19 o 9 1 1 2428.07 2405.53 59.68 o 10 1 1 692.98 715.85 45.02 o 11 1 1 376.46 398.63 57.29 o -11 2 1 749.10 740.21 78.81 o -10 2 1 2065.33 2034.34 81.89 o -9 2 1 1060.20 1019.36 52.44 o -8 2 1 35.91 27.33 6.28 o -7 2 1 5.21 23.47 6.84 o -6 2 1 836.22 828.00 30.10 o -5 2 1 6952.11 7473.17 110.31 o -4 2 1 1416.35 1566.70 32.69 o -3 2 1 1164.97 968.97 22.70 o -2 2 1 94.23 79.88 8.41 o -1 2 1 315.42 295.47 11.71 o 0 2 1 490.70 529.62 13.57 o 1 2 1 14229.01 14249.47 185.90 o 2 2 1 9056.01 9292.92 128.54 o 3 2 1 3384.32 3707.34 71.76 o 4 2 1 9.63 -0.05 6.88 o 5 2 1 2489.57 2543.17 51.61 o 6 2 1 13243.99 12997.92 183.09 o 7 2 1 1790.99 1779.65 53.44 o 8 2 1 4587.21 4590.42 87.54 o 9 2 1 1654.37 1762.62 59.42 o 10 2 1 867.92 846.70 50.66 o 11 2 1 186.42 281.26 50.02 o -11 3 1 241.60 228.87 48.64 o -10 3 1 151.35 156.90 39.26 o -9 3 1 1181.78 1214.96 59.00 o -8 3 1 3379.48 3456.18 104.72 o -7 3 1 6146.34 6032.29 143.72 o -6 3 1 2915.26 2859.20 67.17 o -5 3 1 1528.03 1461.89 65.06 o -4 3 1 2724.67 2840.77 52.69 o -3 3 1 72.48 112.38 9.36 o -2 3 1 10.90 13.83 3.45 o -1 3 1 637.40 474.92 15.47 o 0 3 1 5405.22 5562.75 82.17 o 1 3 1 16958.66 16586.00 219.49 o 2 3 1 1574.96 1622.26 35.98 o 3 3 1 291.05 304.53 17.20 o 4 3 1 1.45 9.78 5.39 o 5 3 1 55.89 37.60 9.15 o 6 3 1 1919.50 1920.96 45.40 o 7 3 1 189.08 216.38 21.60 o 8 3 1 1792.16 1752.14 57.09 o 9 3 1 253.22 307.78 38.86 o 10 3 1 64.94 51.31 17.62 o 11 3 1 53.24 61.47 23.36 o -10 4 1 124.91 159.63 39.39 o -9 4 1 328.95 273.36 47.75 o -8 4 1 1533.47 1415.54 65.13 o -7 4 1 0.70 15.79 9.76 o -6 4 1 185.32 145.05 24.85 o -5 4 1 2102.79 2024.88 91.56 o -4 4 1 117.66 124.65 11.13 o -3 4 1 709.58 667.43 25.25 o -2 4 1 17.90 22.00 5.30 o -1 4 1 1954.97 1974.45 40.92 o 0 4 1 6013.37 5473.61 200.26 o 1 4 1 2017.05 1923.72 49.57 o 2 4 1 41.39 74.85 9.29 o 3 4 1 1927.28 1961.40 53.20 o 4 4 1 523.65 504.90 25.22 o 5 4 1 1649.23 1598.98 49.37 o 6 4 1 747.91 710.69 32.46 o 7 4 1 893.82 861.27 37.73 o 8 4 1 238.10 199.57 22.11 o 9 4 1 1383.79 1313.49 65.30 o 10 4 1 3456.49 3520.98 180.91 o -10 5 1 136.84 148.51 39.55 o -9 5 1 415.91 467.69 59.02 o -8 5 1 135.66 162.08 26.04 o -7 5 1 412.54 354.50 58.29 o -6 5 1 146.26 140.36 19.14 o -5 5 1 1285.07 1234.31 42.95 o -4 5 1 432.63 476.87 28.01 o -3 5 1 7761.88 8066.35 143.54 o -2 5 1 11002.92 11394.46 165.79 o -1 5 1 122.31 133.46 11.87 o 0 5 1 3797.81 3541.70 184.99 o 1 5 1 1959.82 1952.07 54.39 o 2 5 1 1011.51 983.15 43.61 o 4 5 1 598.37 518.88 47.68 o 5 5 1 3307.10 3205.79 93.02 o 6 5 1 802.28 754.72 47.11 o 7 5 1 5335.59 5419.06 123.17 o 8 5 1 2301.81 2272.70 87.27 o 9 5 1 931.37 919.79 96.75 o 10 5 1 49.90 47.91 27.41 o -9 6 1 2834.14 2850.50 154.65 o -8 6 1 428.73 438.29 40.92 o -7 6 1 417.47 442.41 48.80 o -6 6 1 2334.78 2347.39 68.82 o -5 6 1 1874.60 1858.99 73.18 o -4 6 1 256.84 297.27 25.16 o -3 6 1 20.17 30.14 8.01 o -2 6 1 8016.68 8143.32 130.31 o -1 6 1 7130.55 6958.34 135.87 o 0 6 1 430.90 419.22 25.36 o 1 6 1 597.07 592.83 36.74 o 2 6 1 1179.46 1079.40 88.29 o 3 6 1 1329.71 1238.89 45.46 o 4 6 1 2900.87 2709.58 74.29 o 5 6 1 2605.68 2568.94 90.84 o 6 6 1 1245.76 1186.76 48.81 o 7 6 1 10.18 26.97 18.69 o 8 6 1 265.73 257.69 35.46 o 9 6 1 425.20 450.37 52.21 o -9 7 1 272.84 283.95 54.79 o -8 7 1 27.04 43.42 14.07 o -7 7 1 1794.00 1803.93 80.49 o -6 7 1 1982.35 1985.77 82.30 o -5 7 1 579.36 577.95 33.64 o -4 7 1 390.42 355.58 27.34 o -3 7 1 405.66 453.04 35.81 o -2 7 1 284.99 334.01 26.14 o -1 7 1 12.27 19.03 8.40 o 0 7 1 1828.22 1785.01 72.13 o 1 7 1 3873.75 3707.62 153.25 o 2 7 1 1112.57 1067.75 55.33 o 3 7 1 4713.44 4732.86 137.49 o 4 7 1 6599.57 6975.24 147.07 o 5 7 1 874.23 896.15 42.60 o 6 7 1 192.34 188.01 23.77 o 7 7 1 1358.75 1423.43 58.24 o 8 7 1 3.26 13.83 10.46 o -8 8 1 44.91 27.67 21.69 o -7 8 1 10.49 7.52 10.87 o -6 8 1 428.21 476.44 45.37 o -5 8 1 2249.63 2259.21 73.54 o -4 8 1 130.13 151.03 19.82 o -3 8 1 3.92 8.02 9.57 o -2 8 1 4184.13 4195.19 130.19 o -1 8 1 1328.60 1249.60 99.59 o 0 8 1 1136.22 1051.24 57.61 o 1 8 1 115.01 129.96 24.32 o 2 8 1 1186.35 1207.64 63.14 o 3 8 1 5.33 24.79 10.49 o 4 8 1 679.97 667.86 65.75 o 5 8 1 718.11 778.68 43.20 o 6 8 1 276.65 308.65 31.79 o 7 8 1 94.38 79.13 16.91 o -6 9 1 914.21 910.36 58.79 o -5 9 1 1107.09 1102.58 63.87 o -4 9 1 123.37 127.64 25.31 o -3 9 1 494.73 518.16 47.53 o -2 9 1 2569.76 2581.15 102.52 o -1 9 1 18.14 36.57 12.40 o 0 9 1 1930.72 1889.68 85.39 o 1 9 1 784.23 800.02 53.69 o 2 9 1 59.31 91.07 20.99 o 3 9 1 0.62 1.44 12.72 o 4 9 1 762.43 891.90 59.15 o 5 9 1 1135.11 1262.38 72.49 o 6 9 1 101.21 78.94 26.42 o -4 10 1 463.49 497.29 67.72 o -3 10 1 133.26 159.68 35.47 o -2 10 1 398.83 322.91 39.83 o -1 10 1 1110.26 1113.91 135.63 o 0 10 1 102.96 101.70 23.73 o 1 10 1 48.83 63.54 19.09 o 2 10 1 118.81 100.21 28.27 o 3 10 1 2255.11 2403.12 150.81 o 4 10 1 6.69 15.10 18.53 o -11 0 2 1923.45 2062.57 124.68 o -10 0 2 2763.50 2665.98 137.32 o -9 0 2 66.34 135.12 32.71 o -8 0 2 2652.09 2878.07 131.04 o -7 0 2 10180.04 9940.33 215.68 o -6 0 2 2760.15 3057.35 77.95 o -5 0 2 18767.47 20145.47 374.98 o -4 0 2 14344.83 16120.30 498.16 o -3 0 2 10061.91 10093.25 190.23 o -2 0 2 2237.80 2205.64 48.08 o -1 0 2 2991.68 3265.05 66.81 o 0 0 2 2068.90 1965.71 45.63 o 1 0 2 2680.17 3209.85 69.23 o 2 0 2 25870.80 25918.74 375.81 o 3 0 2 514.16 447.01 15.36 o 4 0 2 7.97 14.62 6.32 o 5 0 2 6279.57 6155.05 196.91 o 6 0 2 1182.67 1198.72 47.52 o 7 0 2 3119.82 3298.57 95.19 o 8 0 2 1231.91 1220.76 54.68 o 9 0 2 855.66 854.22 47.12 o 10 0 2 347.39 361.71 53.08 o -12 1 2 17.62 46.83 19.97 o -11 1 2 101.35 128.16 23.76 o -10 1 2 3.72 34.23 12.22 o -9 1 2 3133.63 3074.09 102.03 o -8 1 2 274.39 272.90 37.76 o -7 1 2 693.05 726.90 28.67 o -6 1 2 595.49 568.50 17.69 o -5 1 2 2385.08 2450.25 41.24 o -4 1 2 4579.02 4926.16 87.02 o -3 1 2 3776.71 4500.66 66.76 o -2 1 2 32317.95 31031.73 394.89 o -1 1 2 345.77 373.82 12.55 o 0 1 2 531.75 552.94 14.10 o 1 1 2 7902.83 8620.50 117.70 o 2 1 2 20180.33 20264.61 210.59 o 3 1 2 2390.83 2753.30 42.24 o 4 1 2 2.90 1.73 3.40 o 5 1 2 7152.69 7069.11 107.89 o 6 1 2 2027.19 1954.78 74.75 o 7 1 2 3770.52 3744.77 73.64 o 8 1 2 130.12 148.00 15.14 o 9 1 2 2131.19 2218.17 68.22 o 10 1 2 39.24 71.24 14.25 o -11 2 2 2566.07 2443.37 96.52 o -10 2 2 204.76 164.15 25.77 o -9 2 2 189.99 254.37 45.61 o -8 2 2 2184.58 2094.40 76.94 o -7 2 2 2075.57 1978.19 55.86 o -6 2 2 67.88 90.94 16.84 o -5 2 2 224.97 237.21 11.98 o -4 2 2 2170.16 2021.73 38.61 o -3 2 2 273.18 327.60 11.82 o -2 2 2 2172.15 2066.25 32.58 o -1 2 2 33258.83 31985.20 424.29 o 0 2 2 2333.15 2279.96 39.79 o 1 2 2 8108.78 8125.61 133.84 o 2 2 2 2322.29 2433.35 38.56 o 3 2 2 2561.23 2610.58 42.35 o 4 2 2 160.17 154.44 10.18 o 5 2 2 411.09 396.21 24.24 o 6 2 2 4329.94 4267.32 77.10 o 7 2 2 468.09 452.14 26.12 o 8 2 2 4939.83 4831.90 109.11 o 9 2 2 757.04 788.17 49.91 o 10 2 2 1524.99 1452.41 56.71 o 11 2 2 946.13 1007.08 59.11 o -11 3 2 1128.09 1115.08 92.86 o -10 3 2 796.24 840.15 52.36 o -9 3 2 840.35 799.59 47.90 o -8 3 2 1837.83 1797.09 73.58 o -6 3 2 172.95 160.10 14.58 o -5 3 2 812.46 815.31 58.62 o -4 3 2 10226.90 10510.83 148.03 o -3 3 2 949.94 833.06 22.74 o -2 3 2 246.64 228.39 11.11 o -1 3 2 2.06 10.21 3.59 o 0 3 2 5827.18 6563.13 95.15 o 1 3 2 857.77 1068.29 32.32 o 2 3 2 1086.67 1182.20 30.48 o 3 3 2 1479.69 1329.30 34.29 o 4 3 2 2677.31 2582.56 49.68 o 5 3 2 613.27 591.37 28.11 o 6 3 2 236.08 217.27 20.39 o 7 3 2 38.61 37.13 9.66 o 8 3 2 334.47 339.60 28.48 o 9 3 2 487.05 515.11 35.22 o 10 3 2 186.05 209.30 30.38 o 11 3 2 1361.89 1562.19 108.56 o -10 4 2 1410.03 1490.39 106.12 o -9 4 2 746.23 719.96 48.00 o -8 4 2 1.48 9.89 7.57 o -7 4 2 37.44 38.56 16.67 o -6 4 2 2474.34 2332.11 110.83 o -5 4 2 6657.25 6671.56 106.74 o -4 4 2 10674.13 11323.48 162.57 o -3 4 2 7214.02 7573.81 114.97 o -2 4 2 929.00 837.43 30.97 o -1 4 2 79.52 66.33 8.56 o 0 4 2 0.61 2.11 4.31 o 1 4 2 5674.63 5740.22 109.98 o 2 4 2 3937.99 3706.32 69.79 o 3 4 2 4966.27 4862.05 86.12 o 4 4 2 3751.59 3339.31 77.90 o 5 4 2 2956.50 2833.11 72.35 o 6 4 2 53.81 73.38 13.29 o 7 4 2 100.73 134.82 18.43 o 8 4 2 1346.67 1337.35 72.36 o 9 4 2 6.82 16.23 8.50 o 10 4 2 164.23 166.06 27.31 o -10 5 2 1320.87 1220.65 97.08 o -9 5 2 54.95 52.59 21.59 o -8 5 2 514.83 565.50 79.08 o -7 5 2 18.20 17.14 10.26 o -6 5 2 4992.14 5015.73 167.89 o -5 5 2 1575.94 1629.39 69.66 o -4 5 2 7.71 12.83 5.18 o -3 5 2 4901.75 4989.30 86.76 o -2 5 2 275.58 242.59 15.21 o -1 5 2 7441.89 7234.15 121.01 o 0 5 2 93.66 91.48 14.17 o 2 5 2 159.15 143.51 29.35 o 3 5 2 67.45 72.40 12.19 o 4 5 2 1030.50 952.04 39.44 o 5 5 2 18.02 11.20 7.08 o 6 5 2 5638.89 5344.83 119.27 o 7 5 2 6.23 10.00 6.53 o 8 5 2 2219.73 2157.41 71.06 o 9 5 2 64.77 95.08 25.04 o 10 5 2 1063.23 1137.16 92.96 o -9 6 2 566.77 515.55 67.00 o -8 6 2 1228.57 1195.03 63.07 o -7 6 2 1366.76 1394.60 65.86 o -6 6 2 6409.36 6654.98 170.12 o -5 6 2 49.07 46.81 9.61 o -4 6 2 242.08 220.66 22.32 o -3 6 2 130.07 145.97 22.04 o -2 6 2 4.17 6.19 4.91 o -1 6 2 1333.12 1246.89 35.85 o 0 6 2 1598.55 1582.69 61.65 o 1 6 2 3412.19 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