#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/17/2221794.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_2221794_Fobs loop_ _publ_author_name 'Zheng, Juan' 'Shen, Yuxia' 'Song, Tao' 'Zhang, Aiyun' _publ_section_title ; A new aquamanganese(II) oxalate phosphate, Mn(C~2~O~4~)Mn~3~(PO~4~)~2~(H~2~O)~2~ ; _journal_coeditor_code SI2161 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i32 _journal_volume 65 _journal_year 2009 _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 116.926 _cell_angle_gamma 90.000 _cell_length_a 10.2759 _cell_length_b 6.5220 _cell_length_c 10.0701 _exptl_crystal_F_000 516.00 _reflns_d_resolution_high 0.7128 _[local]_cod_data_source_file si2161Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 227.35 _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 18267.66 14861.61 414.37 o 2 0 0 3826.51 3849.32 58.62 o 3 0 0 9985.94 9981.75 113.43 o 4 0 0 96.02 80.22 5.43 o 5 0 0 7399.17 7524.12 90.01 o 6 0 0 6408.79 6059.11 159.76 o 7 0 0 1060.47 1046.56 35.55 o 8 0 0 2935.82 3312.44 81.83 o 9 0 0 6721.47 6710.66 193.16 o 10 0 0 41.89 32.26 18.28 o 11 0 0 257.65 242.80 36.56 o 12 0 0 192.46 157.50 32.49 o 1 1 0 268.54 258.71 4.21 o 2 1 0 113.69 117.44 5.86 o 3 1 0 342.33 360.55 6.18 o 4 1 0 867.35 998.20 14.47 o 5 1 0 1904.97 1870.77 24.25 o 6 1 0 2115.09 2079.65 32.53 o 7 1 0 5.86 3.16 3.85 o 8 1 0 1231.75 1213.75 33.43 o 9 1 0 648.38 675.04 31.50 o 10 1 0 330.94 318.16 21.62 o 11 1 0 86.50 62.95 12.50 o 12 1 0 46.46 44.89 11.84 o 0 2 0 5272.84 5362.27 80.21 o 1 2 0 2433.08 2519.70 40.94 o 2 2 0 2336.43 2215.85 40.87 o 3 2 0 396.73 462.36 8.15 o 4 2 0 5971.01 6099.06 62.99 o 5 2 0 1592.10 1527.61 23.34 o 6 2 0 6.42 5.59 3.21 o 7 2 0 203.48 224.12 12.06 o 8 2 0 176.65 198.12 15.34 o 9 2 0 72.30 96.83 21.23 o 10 2 0 1897.23 2002.15 53.37 o 11 2 0 732.80 711.32 32.75 o 12 2 0 140.18 122.16 34.98 o 1 3 0 1013.44 1059.70 17.20 o 2 3 0 363.81 400.67 7.72 o 3 3 0 1254.77 1337.01 16.41 o 4 3 0 994.49 1042.61 15.50 o 5 3 0 1069.02 1087.56 21.49 o 6 3 0 168.29 178.45 9.58 o 7 3 0 476.63 493.28 21.82 o 8 3 0 392.98 354.98 24.21 o 9 3 0 16.48 26.29 7.89 o 10 3 0 19.32 12.10 8.81 o 11 3 0 22.78 13.54 15.34 o 12 3 0 103.96 78.53 26.18 o 0 4 0 3077.44 2956.25 51.11 o 1 4 0 3180.20 3203.07 43.13 o 2 4 0 3243.47 3275.44 40.21 o 3 4 0 77.39 98.25 8.39 o 4 4 0 7654.37 7558.28 169.06 o 5 4 0 7849.19 7666.37 153.47 o 6 4 0 64.11 61.89 15.31 o 7 4 0 549.29 555.23 20.16 o 8 4 0 92.51 95.66 17.13 o 9 4 0 239.24 279.55 26.26 o 10 4 0 1251.30 1277.18 95.00 o 11 4 0 422.29 440.02 51.00 o 1 5 0 1950.71 2001.09 38.63 o 2 5 0 143.30 178.29 14.85 o 3 5 0 1236.17 1186.76 29.18 o 4 5 0 230.51 255.94 30.33 o 5 5 0 156.30 157.85 18.43 o 6 5 0 59.00 86.93 17.73 o 7 5 0 1059.84 1101.26 42.54 o 8 5 0 49.09 32.18 9.35 o 9 5 0 904.10 1019.22 123.21 o 10 5 0 1176.12 1185.12 73.11 o 0 6 0 4519.55 4623.15 150.28 o 1 6 0 2730.48 2761.37 52.24 o 2 6 0 331.64 339.58 14.58 o 3 6 0 1108.19 1036.37 31.66 o 4 6 0 894.67 951.90 38.44 o 5 6 0 1141.71 1223.40 53.71 o 6 6 0 2050.21 1994.14 71.53 o 7 6 0 8.35 4.38 10.15 o 8 6 0 1205.63 1234.19 62.96 o 9 6 0 969.71 989.71 64.09 o 1 7 0 987.50 1135.67 44.27 o 2 7 0 96.48 104.04 17.38 o 3 7 0 265.11 320.88 38.81 o 4 7 0 144.34 125.63 18.33 o 5 7 0 892.95 797.04 41.97 o 6 7 0 634.80 604.30 37.09 o 7 7 0 323.74 270.78 39.71 o 0 8 0 152.02 149.83 29.33 o 1 8 0 240.29 277.96 27.07 o 2 8 0 55.10 76.72 23.02 o 3 8 0 4.54 23.92 17.15 o 4 8 0 155.96 138.10 30.24 o -13 1 1 233.09 189.95 42.20 o -12 1 1 384.90 392.91 39.53 o -11 1 1 160.41 139.98 18.31 o -10 1 1 926.09 922.60 32.38 o -9 1 1 223.16 226.13 23.83 o -8 1 1 1376.65 1374.34 39.54 o -7 1 1 325.77 349.70 10.58 o -6 1 1 1591.32 1569.38 23.80 o -5 1 1 13513.05 13398.33 122.00 o -4 1 1 93.32 88.12 3.57 o -3 1 1 2610.83 2737.24 26.02 o -2 1 1 380.68 401.38 9.86 o -1 1 1 9582.92 9103.92 85.79 o 0 1 1 3240.38 3231.27 68.30 o 1 1 1 1823.40 1964.53 20.85 o 2 1 1 2432.19 2467.91 24.37 o 3 1 1 981.25 802.29 10.31 o 4 1 1 2100.58 2012.33 23.02 o 5 1 1 247.84 266.74 8.66 o 6 1 1 1430.76 1463.86 35.37 o 7 1 1 30.78 40.14 6.58 o 8 1 1 439.39 452.91 22.17 o 9 1 1 3000.11 3019.07 67.83 o 10 1 1 915.13 977.93 49.26 o 11 1 1 236.36 243.27 21.62 o 12 1 1 2309.71 2379.48 80.84 o -12 2 1 584.28 634.78 42.71 o -11 2 1 1574.01 1626.92 48.43 o -10 2 1 3398.15 3450.74 75.30 o -9 2 1 175.95 172.25 15.36 o -8 2 1 2336.56 2210.91 66.60 o -7 2 1 3923.30 3862.04 55.37 o -6 2 1 3942.57 3943.31 54.65 o -5 2 1 2522.39 2537.98 31.03 o -4 2 1 813.81 887.99 13.39 o -3 2 1 3341.11 3302.77 33.00 o -2 2 1 11401.70 10780.69 188.41 o -1 2 1 25556.97 23109.03 232.37 o 0 2 1 23.63 39.84 2.83 o 1 2 1 203.93 189.89 5.77 o 2 2 1 386.28 333.89 5.80 o 3 2 1 2253.17 2162.43 21.85 o 4 2 1 6487.55 6518.10 62.32 o 5 2 1 359.27 383.59 21.17 o 6 2 1 3225.88 3237.94 53.77 o 7 2 1 1889.07 1899.90 55.93 o 8 2 1 1023.38 990.96 32.12 o 9 2 1 51.23 48.98 10.05 o 10 2 1 424.73 472.24 26.74 o 11 2 1 1062.05 1052.74 39.35 o 12 2 1 821.93 744.21 45.11 o -12 3 1 358.28 304.18 43.33 o -11 3 1 323.14 325.75 23.43 o -10 3 1 131.59 144.07 17.36 o -9 3 1 227.92 197.80 19.54 o -8 3 1 113.00 110.36 9.71 o -7 3 1 402.77 444.47 15.40 o -6 3 1 162.22 170.00 9.27 o -5 3 1 359.02 383.70 11.70 o -4 3 1 4276.47 4561.66 66.68 o -3 3 1 7892.88 8157.47 78.58 o -2 3 1 63.07 72.89 3.61 o -1 3 1 20953.89 20327.95 206.62 o 0 3 1 4257.57 4489.67 49.97 o 1 3 1 1150.46 1144.28 23.92 o 2 3 1 622.10 669.35 27.91 o 3 3 1 1237.86 1323.87 20.18 o 4 3 1 776.03 795.81 14.84 o 5 3 1 5046.59 5013.03 67.46 o 6 3 1 266.73 279.16 12.01 o 7 3 1 2987.18 3057.73 63.27 o 8 3 1 2925.76 2968.38 65.32 o 9 3 1 0.92 -6.00 6.68 o 10 3 1 384.15 384.90 32.19 o 11 3 1 160.65 154.35 32.95 o -11 4 1 284.09 293.35 41.07 o -10 4 1 238.41 282.80 30.91 o -9 4 1 1565.19 1550.23 121.63 o -8 4 1 323.11 364.98 20.38 o -7 4 1 2801.37 2814.37 56.23 o -6 4 1 2824.52 2717.21 56.35 o -5 4 1 276.94 288.80 13.94 o -4 4 1 138.44 146.08 10.89 o -3 4 1 373.21 417.59 14.23 o -2 4 1 666.82 692.86 13.95 o -1 4 1 663.49 678.09 12.39 o 0 4 1 3528.63 3525.60 38.63 o 1 4 1 670.98 661.52 12.71 o 2 4 1 6286.57 6251.90 73.60 o 3 4 1 3927.56 4016.13 101.96 o 4 4 1 797.28 780.48 20.78 o 5 4 1 712.36 697.44 23.65 o 6 4 1 0.08 -2.54 4.08 o 7 4 1 23.28 16.14 7.29 o 8 4 1 509.57 519.41 29.16 o 9 4 1 785.57 832.07 41.16 o 10 4 1 53.62 70.40 24.82 o 11 4 1 690.36 614.22 60.02 o -11 5 1 365.53 421.97 48.74 o -10 5 1 57.58 26.63 16.70 o -9 5 1 402.18 401.19 24.09 o -8 5 1 18.58 6.05 6.41 o -7 5 1 615.52 624.37 25.08 o -6 5 1 195.47 178.82 16.78 o -5 5 1 137.47 113.18 13.27 o -4 5 1 158.07 165.78 12.21 o -3 5 1 1502.31 1483.79 69.48 o -2 5 1 406.43 428.59 13.87 o -1 5 1 170.06 182.46 9.27 o 0 5 1 553.42 558.94 14.01 o 1 5 1 408.37 400.98 17.80 o 2 5 1 214.41 209.15 11.17 o 3 5 1 618.80 623.26 34.46 o 4 5 1 29.81 20.22 6.22 o 5 5 1 105.28 108.00 11.49 o 6 5 1 62.08 51.85 7.85 o 7 5 1 746.21 709.32 34.86 o 8 5 1 115.41 111.46 15.00 o 9 5 1 2.05 -10.38 10.38 o 10 5 1 84.03 67.24 25.27 o -9 6 1 524.70 421.97 44.68 o -8 6 1 173.00 186.22 39.26 o -7 6 1 1748.55 1800.79 104.93 o -6 6 1 2982.49 2939.08 81.84 o -5 6 1 803.01 748.63 34.46 o -4 6 1 804.05 852.58 35.74 o -3 6 1 601.36 594.49 18.57 o -2 6 1 1383.64 1352.59 47.81 o -1 6 1 1644.21 1658.42 32.82 o 0 6 1 1529.43 1486.78 37.59 o 1 6 1 223.66 241.76 27.30 o 2 6 1 2624.27 2487.18 61.62 o 3 6 1 2324.81 2187.16 49.72 o 4 6 1 32.48 30.01 10.21 o 5 6 1 556.85 525.28 38.14 o 6 6 1 56.94 65.00 14.04 o 7 6 1 74.00 69.00 15.16 o 8 6 1 411.62 514.03 49.19 o -8 7 1 477.90 492.82 51.45 o -7 7 1 267.27 303.57 42.65 o -6 7 1 321.48 361.19 41.75 o -5 7 1 82.44 74.50 14.82 o -4 7 1 5.16 9.68 9.09 o -3 7 1 20.02 11.30 19.41 o -2 7 1 25.10 42.19 11.44 o -1 7 1 216.37 232.67 22.34 o 0 7 1 210.49 277.74 23.93 o 1 7 1 528.40 654.27 88.23 o 2 7 1 15.28 18.95 14.44 o 3 7 1 1047.29 1053.34 63.63 o 4 7 1 1030.56 1034.42 43.66 o 5 7 1 31.34 20.07 11.01 o 6 7 1 133.00 157.94 22.65 o 7 7 1 51.17 99.74 26.63 o -5 8 1 570.88 576.31 56.41 o -4 8 1 738.27 753.22 62.28 o -3 8 1 690.19 669.28 57.32 o -2 8 1 3405.14 3759.35 146.22 o -1 8 1 522.10 549.02 81.23 o 0 8 1 320.67 341.28 28.88 o 1 8 1 141.29 146.10 20.11 o 2 8 1 16.26 30.24 17.15 o 3 8 1 1038.06 1033.03 68.60 o 4 8 1 1885.53 1891.41 98.38 o 0 9 1 60.40 31.14 20.31 o -13 0 2 2239.90 2062.00 104.25 o -12 0 2 878.34 877.78 60.93 o -11 0 2 3.01 7.22 10.83 o -10 0 2 726.37 780.79 34.35 o -9 0 2 1644.06 1780.11 120.27 o -8 0 2 2326.77 2351.64 61.70 o -7 0 2 5649.26 5599.38 147.58 o -6 0 2 6636.61 6877.45 75.92 o -5 0 2 7777.45 8254.57 88.35 o -4 0 2 51687.29 44217.58 442.75 o -3 0 2 15178.51 14224.28 145.17 o -2 0 2 670.03 671.53 10.65 o -1 0 2 219.74 204.99 7.58 o 0 0 2 281.13 343.96 10.66 o 1 0 2 13703.39 13123.71 190.00 o 2 0 2 22149.33 19728.25 344.20 o 3 0 2 900.73 916.79 16.24 o 4 0 2 22702.55 22134.81 249.28 o 5 0 2 11542.05 11745.76 221.29 o 6 0 2 5.81 3.03 13.76 o 7 0 2 372.46 361.39 24.82 o 8 0 2 1270.87 1203.39 44.20 o 9 0 2 3.12 21.78 9.38 o 10 0 2 1335.56 1268.61 73.11 o 11 0 2 2342.63 2208.23 106.96 o -13 1 2 1.24 -8.87 8.87 o -12 1 2 0.15 -4.94 8.45 o -11 1 2 18.49 37.60 19.39 o -10 1 2 514.45 546.22 25.34 o -9 1 2 207.43 203.35 15.62 o -8 1 2 499.35 531.98 17.56 o -7 1 2 28.96 30.76 4.13 o -6 1 2 254.69 250.13 9.56 o -5 1 2 1328.50 1533.68 17.47 o -4 1 2 3184.78 3625.58 34.03 o -3 1 2 868.18 880.11 14.47 o -2 1 2 971.73 984.38 13.37 o -1 1 2 890.47 945.87 11.64 o 0 1 2 3000.85 3146.94 28.05 o 1 1 2 3127.18 3267.85 29.92 o 2 1 2 1106.45 1034.80 12.30 o 3 1 2 31.09 50.60 2.98 o 4 1 2 601.57 634.73 10.14 o 5 1 2 1594.81 1632.29 35.96 o 6 1 2 2043.02 1975.97 61.63 o 7 1 2 1140.44 1038.61 36.10 o 8 1 2 767.11 739.01 27.66 o 9 1 2 496.24 562.92 27.50 o 10 1 2 1940.69 2047.47 56.18 o 11 1 2 910.34 1067.77 50.05 o -13 2 2 145.68 159.96 46.71 o -12 2 2 3.27 5.56 8.44 o -11 2 2 917.16 906.38 66.95 o -10 2 2 372.37 363.34 21.97 o -9 2 2 1517.57 1461.17 39.78 o -8 2 2 3498.35 3607.83 71.61 o -7 2 2 283.67 300.72 11.78 o -6 2 2 6393.91 6540.18 74.74 o -5 2 2 128.98 137.33 4.38 o -4 2 2 2999.67 3102.21 67.64 o -3 2 2 43.20 27.50 3.00 o -2 2 2 4674.62 4375.94 60.71 o -1 2 2 27.41 35.52 3.02 o 0 2 2 5069.48 4913.20 50.31 o 1 2 2 4880.18 5170.82 57.47 o 2 2 2 23.07 45.22 2.77 o 3 2 2 240.01 227.24 7.01 o 4 2 2 1027.06 1023.79 15.76 o 5 2 2 134.34 151.39 12.84 o 6 2 2 2344.68 2408.27 44.05 o 7 2 2 2464.90 2512.82 56.30 o 8 2 2 238.26 214.66 17.30 o 9 2 2 676.40 675.63 33.30 o 10 2 2 18.18 25.02 9.24 o 11 2 2 242.23 223.60 26.14 o -12 3 2 133.79 127.17 20.25 o -11 3 2 255.12 266.27 21.12 o -10 3 2 461.17 440.16 23.81 o -9 3 2 688.91 652.99 32.03 o -8 3 2 1064.77 1113.40 24.80 o -7 3 2 425.82 462.84 16.40 o -6 3 2 656.56 649.60 16.18 o -5 3 2 56.88 71.31 5.88 o -4 3 2 817.75 826.78 18.77 o -3 3 2 32.41 35.32 3.33 o -2 3 2 579.62 670.36 12.21 o -1 3 2 4494.81 4574.31 47.33 o 0 3 2 0.58 3.85 1.95 o 1 3 2 1613.53 1730.43 24.18 o 2 3 2 1855.29 1872.13 38.43 o 3 3 2 57.37 61.78 3.25 o 4 3 2 385.11 372.84 10.00 o 5 3 2 377.93 356.00 15.25 o 6 3 2 506.23 533.76 50.66 o 7 3 2 56.51 64.79 17.39 o 8 3 2 873.25 908.34 61.38 o 9 3 2 78.04 111.65 18.62 o 10 3 2 271.75 307.34 42.87 o 11 3 2 115.97 118.24 31.59 o -12 4 2 113.57 90.26 25.72 o -11 4 2 1071.22 1109.75 69.50 o -10 4 2 0.61 -4.12 14.22 o -9 4 2 4050.08 4035.68 119.53 o -8 4 2 5735.41 5622.35 88.87 o -7 4 2 97.28 107.75 14.30 o -6 4 2 284.21 314.57 14.53 o -5 4 2 316.66 288.97 14.38 o -4 4 2 1185.33 1205.37 31.01 o -3 4 2 4856.05 4648.15 100.17 o -2 4 2 5132.96 5100.01 72.46 o -1 4 2 57.62 58.76 4.18 o 0 4 2 5316.01 5061.30 58.78 o 1 4 2 3966.38 3835.15 54.47 o 2 4 2 1.26 -0.30 2.21 o 3 4 2 2.86 11.99 2.89 o 4 4 2 34.34 42.79 6.53 o 5 4 2 552.09 527.63 35.22 o 6 4 2 3193.73 3074.25 65.66 o 7 4 2 1710.23 1675.75 45.18 o 8 4 2 203.39 195.66 42.65 o 9 4 2 2519.37 2435.87 78.77 o 10 4 2 388.81 391.28 48.74 o -11 5 2 425.96 545.63 52.35 o -9 5 2 105.24 121.31 17.98 o -8 5 2 56.37 35.49 11.44 o -7 5 2 25.61 28.93 7.72 o -6 5 2 72.25 68.47 10.03 o -5 5 2 1470.62 1431.71 36.38 o -4 5 2 477.17 477.84 19.74 o -3 5 2 1752.81 1782.65 77.32 o -2 5 2 1407.75 1505.33 29.23 o -1 5 2 2391.05 2340.91 34.95 o 0 5 2 246.65 255.25 10.30 o 1 5 2 102.88 94.52 9.45 o 2 5 2 196.27 190.42 10.93 o 3 5 2 2786.82 2775.38 77.30 o 4 5 2 134.05 149.84 11.54 o 5 5 2 2751.40 2829.15 104.61 o 6 5 2 2131.40 2126.56 53.40 o 7 5 2 606.37 590.06 53.56 o 8 5 2 95.04 76.20 12.81 o 9 5 2 7.29 4.51 16.70 o -9 6 2 177.57 165.63 29.33 o -8 6 2 392.04 354.26 29.14 o -7 6 2 1049.62 1048.61 44.04 o -6 6 2 68.17 66.57 17.83 o -5 6 2 675.88 673.83 42.65 o -4 6 2 3551.11 3360.82 93.65 o -3 6 2 2450.48 2519.74 45.57 o -2 6 2 41.91 42.26 5.95 o -1 6 2 665.60 652.84 28.87 o 0 6 2 501.46 485.52 30.94 o 1 6 2 2406.53 2387.74 129.32 o 2 6 2 5109.72 5029.13 78.97 o 3 6 2 117.13 144.02 17.47 o 4 6 2 815.49 888.73 38.37 o 5 6 2 1210.31 1261.72 122.75 o 6 6 2 274.23 241.93 24.89 o 7 6 2 206.30 234.15 26.18 o 8 6 2 54.87 46.94 20.76 o -8 7 2 1.47 16.25 17.60 o -7 7 2 41.53 41.75 13.72 o -6 7 2 86.13 83.36 18.95 o -5 7 2 747.20 674.79 35.99 o -4 7 2 200.30 213.23 27.98 o -3 7 2 332.92 365.19 26.58 o -2 7 2 51.29 53.06 12.43 o -1 7 2 790.35 896.04 38.61 o 0 7 2 46.73 36.39 11.16 o 1 7 2 991.34 1004.52 46.26 o 2 7 2 367.31 353.82 40.17 o 3 7 2 433.18 445.89 45.13 o 4 7 2 769.77 774.44 55.96 o 5 7 2 103.05 142.66 54.83 o 6 7 2 88.76 123.66 28.88 o -5 8 2 2.94 1.35 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